data_1of9_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 1of9 _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' CYS . 8.5 m . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.6 OUTLIER -39.46 -31.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.434 ' N ' ' C ' ' A' ' 5' ' ' CYS . 2.3 tt -71.98 -54.72 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.77 -79.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 108.284 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.473 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 54.9 p -40.56 -25.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.439 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.66 -39.21 30.09 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.515 1.135 . . . . 0.0 110.993 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.656 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.04 -38.55 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 0.745 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 39.7 mm -50.59 -54.07 10.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -53.96 -33.58 57.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.569 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.46 -29.73 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.412 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 21.3 mt -67.4 -22.84 65.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -73.51 -24.03 60.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.575 1.172 . . . . 0.0 110.313 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -118.26 -6.21 10.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.569 ' N ' ' O ' ' A' ' 14' ' ' THR . 9.5 tp -52.72 -87.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.501 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -118.68 -59.71 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.232 -179.897 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.501 ' C ' ' O ' ' A' ' 19' ' ' LEU . 13.5 t 30.18 42.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.353 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.5 t -176.6 -45.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.457 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.414 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.0 OUTLIER -58.91 -60.87 3.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.295 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -171.76 -37.39 0.03 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 95.47 16.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -84.35 -40.23 18.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.534 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -65.46 -14.06 60.13 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.547 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -66.01 -52.73 45.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.263 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.547 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -71.52 -17.41 62.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.381 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.07 -36.36 40.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.62 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -89.26 -32.07 17.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.966 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.483 ' CD1' ' O ' ' A' ' 27' ' ' VAL . 3.2 mt -68.5 -27.93 38.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.495 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -70.63 -51.07 30.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.0 t -55.15 -41.1 71.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.62 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mt -71.94 -54.3 10.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 2.5 t -61.52 -16.29 46.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 108.244 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.495 ' N ' ' O ' ' A' ' 32' ' ' SER . 20.7 t-20 -81.14 51.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.74 38.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -107.26 -88.76 0.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 42.75 50.89 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -172.07 -139.82 2.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.53 1.144 . . . . 0.0 111.037 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.47 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.5 t80 -57.63 -28.59 63.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 0.0 110.975 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.569 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.41 -9.67 11.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 1.074 . . . . 0.0 109.277 -179.901 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.68 -62.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.6 t -64.7 -26.1 68.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.375 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.569 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.8 OUTLIER -67.89 -40.08 83.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.254 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.413 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.9 t -65.98 -58.17 6.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.282 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 1.3 m -60.12 -14.38 16.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.421 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.24 -52.61 38.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.495 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.5 t -58.8 -46.69 90.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.5 -48.56 80.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -58.94 -35.53 73.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.341 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 66.7 t80 -76.72 -54.6 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 111.046 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.495 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 125.6 104.68 1.47 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.443 1.09 . . . . 0.0 111.039 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -47.55 -39.21 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.33 -33.49 75.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 18.8 mmtt -62.31 -54.57 38.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.486 ' CD2' ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -47.12 -39.92 14.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 53.2 mt -72.36 -32.01 40.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.391 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 56' ' ' LYS . 2.4 mt-30 -65.43 -43.71 89.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.295 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.495 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 12.4 mt -56.35 -49.51 74.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.412 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -53.53 -49.32 55.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.412 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 0.9 OUTLIER -46.47 -36.84 7.03 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.517 1.136 . . . . 0.0 110.246 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.58 -70.85 0.38 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 171.55 40.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.148 . . . . 0.0 109.245 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.444 ' O ' ' O ' ' A' ' 66' ' ' ASP . 22.0 t -105.81 108.36 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.9 OUTLIER -50.3 -177.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.429 1.081 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -80.27 -22.23 41.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . 0.405 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t-20 -82.65 -58.8 2.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.86 -33.81 18.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.495 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.3 OUTLIER -74.39 -34.37 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.45 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.5 t -75.06 -66.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 108.258 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -41.2 -29.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.256 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.422 ' N ' ' C ' ' A' ' 71' ' ' CYS . 6.9 tmtt? -51.06 -71.1 0.07 Allowed 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -66.45 1.15 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.546 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.0 OUTLIER 69.13 81.97 0.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.653 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.45 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -128.33 5.93 5.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.588 1.18 . . . . 0.0 109.251 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.551 0 O-C-N 124.502 1.126 . . . . 0.0 108.364 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.568 ' N ' ' O ' ' A' ' 77' ' ' CYS . 3.3 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -61.35 -21.77 64.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -70.13 -53.38 17.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.35 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.565 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -68.12 -76.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 108.29 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.42 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 57.7 p -40.06 -25.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.477 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.48 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -79.7 -40.36 15.18 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.674 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.96 -33.68 59.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 109.274 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 44.3 mm -57.63 -58.23 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.8 m-20 -54.13 -41.53 68.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.92 -1.66 26.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.926 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.588 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 0.9 OUTLIER -96.15 -30.84 13.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.67 -19.79 42.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 0.0 110.325 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 66.4 t30 -110.82 -1.11 16.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.9 tp -49.14 -89.6 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.697 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -100.2 -47.42 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.5 t 42.62 22.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.403 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER 165.12 -41.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.425 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -25.59 31.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.405 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . 140.73 114.12 1.09 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.963 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -67.29 -9.04 36.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 0.746 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.407 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 6.2 m-20 -79.21 -34.45 42.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.481 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.79 -19.79 65.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.558 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -62.11 -52.75 56.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.558 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 2.3 pttm -59.77 -14.85 16.41 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -76.82 -34.1 57.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.588 ' CE1' ' CD1' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -85.4 -30.29 23.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.11 . . . . 0.0 110.992 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.451 ' O ' ' C ' ' A' ' 32' ' ' SER . 5.1 mt -63.79 -67.46 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.451 ' C ' ' O ' ' A' ' 31' ' ' ILE . 21.5 m -35.42 -35.83 0.06 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 31' ' ' ILE . 0.1 OUTLIER -59.67 -60.69 3.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.2 mp -67.63 -39.59 84.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.354 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -63.27 -26.14 68.64 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' ASN . 30.6 t30 -77.62 54.34 1.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 33.6 tttp -159.34 41.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -132.33 -98.8 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.4 m 60.4 55.03 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.014 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 175.48 -93.46 0.09 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.019 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.3 t80 -76.48 -42.07 44.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 0.713 . . . . 0.0 110.928 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.608 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -88.33 -12.22 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.454 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.57 -58.99 0.69 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 4.7 t -67.94 -25.39 65.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 110.413 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.608 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.8 mt -68.95 -38.19 79.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.224 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.8 t -68.69 -59.06 3.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 108.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 m -57.76 -16.81 12.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 0.0 110.418 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.46 -56.9 8.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.522 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.2 t -52.77 -45.83 50.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -179.912 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.85 -51.54 69.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -57.74 -32.6 67.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -79.01 -53.16 7.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.522 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 121.42 104.92 1.92 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.6 -37.87 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 0.766 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.07 -36.92 85.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 109.362 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 59' ' ' GLN . 16.9 mmtt -60.89 -54.64 42.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.66 -45.45 14.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 45.7 mm -64.28 -34.05 66.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.469 ' N ' ' O ' ' A' ' 56' ' ' LYS . 39.3 tt0 -64.62 -54.49 31.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.563 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 14.1 mt -45.57 -41.32 9.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -68.64 -37.35 77.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 59' ' ' GLN . 1.6 mm-40 -54.67 -47.09 74.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.525 ' OD2' ' CG2' ' A' ' 65' ' ' VAL . 0.2 OUTLIER -70.53 -63.34 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.5 OUTLIER 162.34 68.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.525 ' CG2' ' OD2' ' A' ' 63' ' ' ASP . 22.6 t -129.84 106.41 13.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.358 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -47.93 178.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.42 -28.6 52.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -82.55 -40.93 20.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -63.77 -36.13 82.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.563 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.3 OUTLIER -73.73 -45.85 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.28 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.467 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.7 t -60.26 -43.59 96.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -48.66 -48.58 39.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.18 -65.97 0.43 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.478 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -80.09 19.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.478 ' C ' ' O ' ' A' ' 74' ' ' ILE . 0.8 OUTLIER 33.57 52.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.586 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.467 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -97.87 31.41 2.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.568 ' O ' ' N ' ' A' ' 5' ' ' CYS . 38.3 t . . . . . 0 C--N 1.325 -0.486 1 CA-C-O 130.47 4.938 . . . . 0.0 108.363 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.454 ' C ' ' N ' ' A' ' 7' ' ' LEU . 6.1 m . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 108.344 -0.984 . . . . 0.0 108.344 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 59.0 t30 -41.76 -27.92 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.9 tp -64.71 -87.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.588 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.82 -74.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 108.336 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.48 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 30.4 p -38.49 -28.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -74.43 -41.17 37.78 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.659 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -74.57 -39.44 62.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 0.81 . . . . 0.0 109.283 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 50.6 mm -49.56 -52.44 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -54.69 -34.16 61.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.536 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -69.18 -32.01 71.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 110.434 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 15.2 mt -65.94 -21.3 66.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.359 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -68.48 -29.06 67.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.361 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -114.83 -14.32 11.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.286 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.536 ' N ' ' O ' ' A' ' 14' ' ' THR . 7.0 tp -46.73 -82.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.515 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -105.31 -37.55 6.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.521 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.8 t 44.35 52.13 7.4 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.519 1.137 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.521 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.9 m 84.63 113.6 0.05 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 110.395 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mtmt 171.12 -69.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.445 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -129.33 -50.74 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.445 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 79.71 3.38 2.13 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 0.789 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 69.3 m-20 -85.9 -35.15 20.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.1 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.532 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.53 -13.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.557 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -72.1 -53.63 19.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.557 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 9.0 pttt -72.29 -15.8 61.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.379 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -83.26 -31.21 27.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.643 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -94.12 -25.94 16.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.488 ' CD1' ' O ' ' A' ' 27' ' ' VAL . 4.1 mt -75.53 -30.04 21.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.502 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -75.32 -46.83 30.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.936 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.14 -36.04 72.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.1 . . . . 0.0 109.92 -179.872 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.643 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 13.7 mt -81.38 -45.52 15.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.415 ' O ' ' N ' ' A' ' 37' ' ' LYS . 5.9 t -71.86 -6.85 44.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 108.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.6 t30 -72.24 56.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.257 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 35' ' ' CYS . 1.7 mmtp -170.65 36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.235 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -111.21 -89.35 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 38' ' ' ALA . 2.5 m 37.32 42.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.402 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -166.24 -121.56 0.57 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 2.4 t80 -61.93 -33.3 74.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.767 . . . . 0.0 111.002 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.594 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -86.41 -13.92 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.282 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.19 -62.1 0.46 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.7 t -63.77 -26.74 68.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.399 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.9 mt -69.01 -42.92 75.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 42' ' ' ILE . 2.2 t -67.81 -59.02 3.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 108.304 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.0 m -57.15 -17.77 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -65.52 -59.1 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.324 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.483 ' O ' ' N ' ' A' ' 53' ' ' GLY . 6.0 t -49.26 -39.14 12.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.4 mt -64.77 -62.4 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.24 -35.06 7.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 69.4 t80 -77.85 -55.72 5.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.483 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 121.99 103.28 1.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.442 1.089 . . . . 0.0 110.973 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -45.0 -38.23 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.773 . . . . 0.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -42.52 98.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.317 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.9 mmtt -57.31 -53.53 57.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.2 -44.1 7.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.5 mp -67.85 -40.64 83.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.5 mm-40 -56.26 -41.46 75.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 6.9 mt -60.5 -57.69 11.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.333 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -49.09 -49.38 16.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.57 1.169 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.431 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -49.21 -37.59 23.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.515 ' O ' ' CE ' ' A' ' 64' ' ' LYS . 1.0 OUTLIER -73.23 -66.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.515 ' CE ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 166.92 42.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.434 ' O ' ' O ' ' A' ' 66' ' ' ASP . 14.3 t -109.13 107.94 24.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.235 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.434 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.7 m-20 -50.37 -177.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.887 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -81.47 -31.47 32.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -77.06 -55.34 5.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.391 1.057 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.45 -38.21 28.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -71.92 -48.51 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.439 ' SG ' ' C ' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -59.64 -19.04 46.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.261 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.87 -44.23 56.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.285 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.8 tmtm? -52.36 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -65.31 -4.35 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.1 . . . . 0.0 109.343 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.565 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 14.6 t60 56.3 36.05 26.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.65 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.735 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -92.04 18.67 7.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.735 ' O ' ' O ' ' A' ' 76' ' ' ALA . 6.1 t . . . . . 0 C--N 1.325 -0.473 1 CA-C-O 130.489 4.947 . . . . 0.0 108.242 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.458 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 108.294 -1.002 . . . . 0.0 108.294 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.3 t30 -40.62 -28.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.458 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.3 OUTLIER -67.14 -66.93 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.1 p -53.59 -57.16 11.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.589 1.181 . . . . 0.0 108.382 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 37.4 p -51.04 -24.24 3.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.422 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -79.18 -32.82 37.9 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 0.0 110.949 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.64 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.82 -42.75 17.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 0.741 . . . . 0.0 109.376 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 41.9 mm -48.68 -53.4 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -54.86 -33.96 62.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.43 -20.39 60.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.345 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.453 ' CD1' ' CD1' ' A' ' 11' ' ' LEU . 29.2 mt -75.11 -24.99 58.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -74.54 -21.35 59.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.9 t30 -119.36 -3.43 10.49 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' THR . 1.4 tp -51.57 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.656 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.27 -37.21 9.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.405 1.066 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.592 ' O ' ' CB ' ' A' ' 21' ' ' THR . 2.7 t 46.28 66.66 0.91 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.525 1.14 . . . . 0.0 110.388 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.592 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.69 -21.73 0.14 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.1 tmtt? -62.83 -23.11 67.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.455 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . 153.45 93.81 0.1 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.434 1.084 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.18 -13.06 59.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 0.752 . . . . 0.0 109.248 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -77.35 -31.21 54.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -15.71 61.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.322 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.548 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.9 -52.77 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.31 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -60.03 -18.84 49.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -73.37 -34.22 65.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.546 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.1 OUTLIER -88.18 -32.7 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.505 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 1.9 mt -64.7 -25.15 37.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.589 1.181 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -72.43 -57.67 3.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.3 -28.48 63.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.112 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -78.53 -53.75 6.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -68.21 -9.53 47.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 108.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.423 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.9 t-20 -79.41 52.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.33 65.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -144.94 -88.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.89 56.19 2.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.397 1.06 . . . . 0.0 110.042 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -162.8 -111.27 0.26 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.477 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.7 t80 -79.62 -36.48 37.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.566 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.89 -9.58 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.442 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.11 -60.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.215 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' THR . . . . . 0.458 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.3 p -65.36 -26.74 68.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.417 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.566 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.8 OUTLIER -66.6 -37.36 84.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 7.1 t -68.48 -57.5 5.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 108.296 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.3 m -48.31 -22.98 0.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 110.458 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.458 ' CG ' ' O ' ' A' ' 44' ' ' THR . 4.1 mmtt -68.15 -55.08 13.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.491 ' O ' ' N ' ' A' ' 53' ' ' GLY . 68.8 t -54.26 -51.59 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.244 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -54.28 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -51.31 -37.32 46.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 68.2 t80 -76.66 -59.2 2.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.584 1.178 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.491 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 128.4 104.28 1.19 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.506 1.129 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.505 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.87 -40.51 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 0.811 . . . . 0.0 109.295 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.29 -31.23 70.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 13.4 mmtt -62.21 -52.6 63.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.486 ' CD1' ' CG2' ' A' ' 70' ' ' ILE . 10.4 mt -52.28 -40.56 61.94 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.6 mm -60.15 -40.94 84.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -60.81 -22.52 64.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.349 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.507 ' O ' ' CG ' ' A' ' 63' ' ' ASP . 33.9 mt -75.48 -58.56 3.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.234 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.423 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.82 -36.35 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -50.77 -55.44 16.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 110.268 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.542 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -64.73 -60.54 2.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.3 OUTLIER 159.91 81.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.422 ' O ' ' O ' ' A' ' 66' ' ' ASP . 12.9 t -138.99 95.3 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.422 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.9 m-20 -50.23 -178.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.577 1.173 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.18 -47.72 78.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t30 -60.64 -57.69 11.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.379 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.05 -32.03 3.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.486 ' CG2' ' CD1' ' A' ' 57' ' ' LEU . 14.4 mm -76.54 -35.51 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.491 ' N ' ' O ' ' A' ' 68' ' ' ASN . 0.5 OUTLIER -86.93 6.63 31.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 108.344 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.92 -51.67 4.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.6 ttmm -51.3 -69.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -61.93 -7.04 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.503 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 7.9 t60 50.46 51.79 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.572 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.473 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -87.11 14.92 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 1 CA-C-O 130.456 4.931 . . . . 0.0 108.326 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 50.5 m . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -53.47 -21.06 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -70.18 -46.53 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.564 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -82.67 -76.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.415 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 71.4 p -38.7 -27.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.478 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -77.55 -42.26 18.24 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.675 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -72.83 -32.82 65.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 0.751 . . . . 0.0 109.307 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 24.6 mm -57.53 -53.62 41.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -55.87 -40.71 73.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -71.22 -17.75 62.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.435 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.443 ' CD2' ' CD1' ' A' ' 11' ' ' LEU . 1.0 OUTLIER -80.11 -21.29 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -66.6 -27.12 67.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.452 ' O ' ' C ' ' A' ' 18' ' ' LEU . 4.8 t-20 -112.79 -17.81 12.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.576 ' CD2' ' CD1' ' A' ' 19' ' ' LEU . 4.7 tp -36.26 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.576 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -107.54 -36.91 6.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.165 . . . . 0.0 109.327 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.508 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.0 t 40.65 62.72 1.31 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.333 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.564 ' O ' ' CB ' ' A' ' 22' ' ' LYS . 2.3 m 83.27 111.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.457 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 21' ' ' THR . 2.1 mttt 158.76 -53.22 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.518 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . -172.1 96.63 0.11 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.541 1.15 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -74.16 14.38 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 0.738 . . . . 0.0 109.259 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 36.2 m-20 -92.78 -30.92 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.92 -13.47 59.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.542 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -69.62 -52.29 33.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.542 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.85 -17.2 55.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.33 -32.81 55.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.63 ' CE2' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -89.32 -31.78 17.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.404 ' CD1' ' O ' ' A' ' 27' ' ' VAL . 2.3 mt -67.25 -28.12 41.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -74.46 -52.51 11.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 66.3 m -58.05 -31.13 66.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.63 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 3.2 mp -79.62 -50.56 10.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 1.2 t -70.93 -6.56 39.49 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 1.082 . . . . 0.0 108.305 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 29.6 t30 -74.03 55.1 0.55 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.25 40.33 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -110.09 -91.07 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER 38.76 43.66 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.045 -179.925 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -156.74 -138.55 2.55 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.508 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.6 t80 -57.43 -30.91 65.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.427 0.722 . . . . 0.0 111.012 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.571 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.46 -10.5 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.52 -60.6 0.68 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.8 p -65.66 -24.86 67.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.367 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.571 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.4 mt -69.27 -38.91 78.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 5.1 t -69.46 -61.47 1.77 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.81 -20.9 2.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.377 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -65.58 -58.43 5.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.14 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.502 ' O ' ' N ' ' A' ' 53' ' ' GLY . 53.4 t -50.64 -39.22 17.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -64.7 -62.15 1.75 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.52 -25.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.255 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 74.3 t80 -89.28 -63.42 1.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.405 1.066 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.502 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 134.75 102.24 0.72 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -48.09 -39.88 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -63.23 -33.56 75.75 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' GLY . 3.0 mttp -66.1 -58.86 4.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.552 ' CD2' ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -42.87 -40.27 2.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 34.6 mt -68.57 -59.93 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.8 tt0 -45.36 -40.22 7.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.214 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.5 mt -54.61 -51.29 65.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 -179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.12 -48.76 12.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -53.59 -35.53 60.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.505 1.128 . . . . 0.0 110.319 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.407 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 5.2 t0 -70.8 -69.07 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.9 OUTLIER 170.56 41.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.471 ' O ' ' O ' ' A' ' 66' ' ' ASP . 2.3 t -117.97 104.79 16.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.471 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.4 m-20 -48.6 -179.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -81.13 -22.73 38.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -89.43 -48.22 7.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -56.67 -33.75 66.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.552 ' CG2' ' CD2' ' A' ' 57' ' ' LEU . 0.1 OUTLIER -77.69 -36.69 23.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.457 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -77.83 -1.84 33.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 0.0 108.298 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.05 -40.83 10.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -53.02 -55.54 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.418 1.074 . . . . 0.0 109.23 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -76.17 5.87 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.521 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 40.4 t60 52.53 41.11 30.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -88.36 43.37 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.425 1.078 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 33.2 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 108.277 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 8' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 108.279 -1.008 . . . . 0.0 108.279 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -39.63 -32.33 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.16 . . . . 0.0 109.265 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 5' ' ' CYS . 6.3 mp -71.41 -53.35 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -66.4 -78.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.485 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 43.4 p -40.36 -25.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 0.0 110.426 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.66 -39.95 33.18 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 0.0 111.069 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.654 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -80.85 -30.64 35.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 0.789 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 38.1 mm -59.89 -58.32 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -54.16 -46.16 72.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -68.27 -11.88 60.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.361 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.446 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 0.9 OUTLIER -83.21 -27.62 29.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.55 -25.45 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.263 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -103.99 -4.21 23.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.1 tp -46.01 -88.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.57 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -109.4 -54.16 2.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.57 ' C ' ' O ' ' A' ' 19' ' ' LEU . 1.3 m 24.54 51.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.509 1.131 . . . . 0.0 110.43 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.493 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 0.5 OUTLIER 179.48 -52.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.493 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.7 OUTLIER -71.79 -76.1 0.12 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.573 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -143.32 -100.17 0.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.034 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.573 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 158.01 -26.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 0.804 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -52.55 -27.82 18.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.569 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -72.09 -16.22 62.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.284 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.527 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -63.71 -51.63 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.527 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -63.41 -19.12 64.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -76.7 -31.4 57.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.135 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.685 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.3 t80 -91.03 -25.22 19.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 24.3 mt -74.13 -25.42 19.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.488 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.12 -47.91 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 110.022 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -58.19 -33.84 69.71 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.685 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 0.3 OUTLIER -80.52 -48.84 12.18 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.428 ' O ' ' N ' ' A' ' 37' ' ' LYS . 1.9 t -70.54 -7.1 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.243 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.488 ' N ' ' O ' ' A' ' 32' ' ' SER . 31.7 t30 -71.59 55.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -174.32 39.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -103.84 -97.29 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.7 m 40.24 42.52 1.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -160.65 -138.85 2.53 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.499 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.7 t80 -55.82 -29.35 59.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 111.051 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.602 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.04 -11.62 10.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.3 -59.95 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 77.8 p -65.82 -26.49 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.609 1.193 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.7 OUTLIER -67.88 -44.72 76.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.414 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -60.6 -55.2 36.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 108.299 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.9 m -62.87 -11.21 16.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.135 . . . . 0.0 110.43 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -48.39 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.463 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.4 t -63.91 -47.57 90.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.09 -50.59 72.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -58.7 -43.53 90.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 63.8 t80 -66.39 -50.66 62.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 119.57 104.7 2.09 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.449 1.093 . . . . 0.0 110.928 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.21 -39.73 3.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -62.34 -38.96 91.49 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.6 mmpt? -60.19 -55.45 33.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.393 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.68 -42.93 7.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.249 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.2 mm -68.66 -38.61 79.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -59.58 -42.33 92.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.248 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 5.9 mt -60.0 -56.28 23.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -50.99 -45.57 29.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -55.18 -39.85 70.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.557 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 13.6 t0 -69.58 -62.45 1.38 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.557 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.2 OUTLIER 159.69 44.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.418 ' O ' ' O ' ' A' ' 66' ' ' ASP . 21.9 t -109.11 109.56 28.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.364 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.418 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.92 -179.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.292 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -80.41 -30.39 37.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.356 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.05 -51.51 9.47 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -52.58 -36.04 55.18 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.25 -46.74 43.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.473 ' O ' ' N ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -63.07 -14.02 43.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 108.251 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -79.86 -42.77 23.55 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.7 tmtt? -49.82 -69.97 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -7.47 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 109.262 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . . . . . . . . . 52.6 t60 65.3 83.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.611 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 71' ' ' CYS . . . -142.11 72.25 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.4 1.063 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.2 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 108.316 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.512 ' O ' ' CG2' ' A' ' 9' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -55.66 -19.11 9.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.71 -79.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.506 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.0 p -48.28 -66.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 108.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.512 ' CG2' ' O ' ' A' ' 5' ' ' CYS . 14.8 t -43.54 -24.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.437 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -75.25 -38.69 38.68 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.662 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.19 -36.11 27.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 30.8 mm -50.53 -50.05 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.25 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 18.5 m-20 -52.77 -35.66 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -70.17 -28.83 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 31.1 mt -67.61 -22.47 65.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -74.36 -23.88 59.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.245 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -116.43 -7.91 11.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.527 ' N ' ' O ' ' A' ' 14' ' ' THR . 8.9 tp -53.06 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.487 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -113.93 -57.62 2.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.487 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.2 t 31.63 39.49 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.469 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -178.52 -38.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.409 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.44 -62.97 1.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.637 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -177.13 -32.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.637 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 95.39 21.65 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -90.58 -42.73 10.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.381 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.443 ' CG ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.1 -15.37 59.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.23 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.545 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.39 -52.73 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 109.353 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.545 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -67.92 -14.24 62.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -82.11 -36.77 27.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.593 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.4 OUTLIER -90.76 -24.13 20.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 111.044 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.529 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 60.7 mt -73.92 -33.31 36.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -74.36 -48.71 26.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.612 1.195 . . . . 0.0 110.052 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.78 -32.85 69.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.996 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.593 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -81.06 -49.25 11.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.414 ' O ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -70.61 -5.93 32.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 108.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 33.6 t-20 -72.19 54.92 0.31 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 35' ' ' CYS . 13.0 tttt -174.71 39.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -105.64 -91.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 40.12 45.11 1.63 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.423 1.077 . . . . 0.0 109.996 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -154.9 -142.03 3.36 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.0 t80 -57.06 -30.28 64.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 0.756 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.583 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.75 -11.63 11.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.579 1.174 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.25 -58.84 0.79 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' THR . . . . . 0.436 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 5.7 m -67.14 -25.89 66.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.435 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 42' ' ' ILE . 3.7 mt -67.91 -38.63 83.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.916 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.6 t -70.7 -60.92 1.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.309 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 87.1 m -53.47 -18.92 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.396 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.436 ' CG ' ' O ' ' A' ' 44' ' ' THR . 6.3 mmtp -65.89 -59.29 4.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.53 ' O ' ' N ' ' A' ' 53' ' ' GLY . 57.6 t -50.97 -41.81 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.44 -58.79 6.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 32.9 t70 -47.46 -37.61 12.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.575 ' CZ ' ' CE ' ' A' ' 73' ' ' LYS . 60.4 t80 -78.75 -53.71 6.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.953 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 117.09 105.78 2.39 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.529 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.24 -37.69 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.363 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -63.49 -35.86 81.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.3 OUTLIER -60.27 -57.28 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.24 -179.899 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.473 ' CD1' ' CG2' ' A' ' 70' ' ' ILE . 11.2 mt -51.59 -40.77 60.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 51.5 mt -60.04 -43.04 91.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -58.83 -20.83 54.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.487 ' O ' ' CG ' ' A' ' 63' ' ' ASP . 21.7 mt -77.17 -59.76 2.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.432 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.1 OUTLIER -38.38 -31.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.348 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 60' ' ' LEU . 1.2 mm-40 -54.19 -50.91 65.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -70.06 -61.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.549 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 16.3 mttt 160.02 81.08 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 0.0 109.229 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.419 ' O ' ' O ' ' A' ' 66' ' ' ASP . 6.0 t -136.05 102.47 3.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 0.0 109.281 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.419 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.51 177.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.44 -45.59 65.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . 0.492 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.9 t-20 -62.44 -57.19 12.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.12 -33.39 8.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.317 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.473 ' CG2' ' CD1' ' A' ' 57' ' ' LEU . 8.8 mm -72.4 -32.85 43.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.509 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.9 t -84.61 -2.92 58.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 108.327 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.07 -45.09 13.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.575 ' CE ' ' CZ ' ' A' ' 52' ' ' PHE . 7.8 ttmm -54.58 -57.65 10.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.429 ' CD1' ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -79.54 8.96 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.544 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 6.5 t60 38.41 45.6 0.85 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 109.567 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.509 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -89.43 27.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 18.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.34 179.96 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 5.5 t . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -57.06 -27.01 61.32 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 0.0 109.295 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.03 -49.7 27.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.58 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -65.4 -82.75 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.359 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.538 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 1.8 m -38.75 -28.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.59 -40.83 52.87 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.606 1.192 . . . . 0.0 111.021 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.665 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -77.18 -34.62 56.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.482 0.754 . . . . 0.0 109.34 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 44.3 mm -50.19 -52.7 13.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.1 m-20 -58.05 -33.31 68.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.76 -25.24 63.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.37 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 75.1 mt -68.98 -32.11 71.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.13 -23.25 61.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 1.078 . . . . 0.0 110.248 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -110.78 -5.22 15.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.523 ' N ' ' O ' ' A' ' 14' ' ' THR . 0.8 OUTLIER -57.06 -88.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.239 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.672 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -99.09 -47.7 5.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.535 ' O ' ' CB ' ' A' ' 21' ' ' THR . 4.7 t 41.12 24.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.47 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.535 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER 163.78 -42.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.412 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 11.1 mptt -53.79 -29.71 41.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 143.34 110.72 0.76 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -14.68 31.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -73.75 -36.2 65.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.425 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -17.12 64.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.369 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.548 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.04 -52.75 49.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -57.78 -19.32 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.28 -36.16 66.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.603 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.0 OUTLIER -86.49 -29.31 22.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 111.008 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 63.4 mt -68.66 -33.42 59.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -74.3 -41.75 60.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 109.958 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.11 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 0.0 110.009 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.566 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 2.4 mp -79.05 -49.51 12.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.68 -26.39 67.01 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 13.4 t-20 -43.69 -27.48 0.32 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.431 ' N ' ' C ' ' A' ' 35' ' ' CYS . 19.3 mttt -83.91 49.04 1.54 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -117.56 -97.92 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 38.08 40.88 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 110.025 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -152.37 -131.49 1.7 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 111.029 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.463 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.2 t80 -63.45 -30.88 71.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.795 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.603 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.38 -11.18 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.3 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.457 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.32 -59.83 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.5 p -66.47 -26.86 67.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.448 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -67.05 -39.82 86.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -67.16 -50.54 60.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 108.291 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -53.35 -27.32 22.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.38 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.427 ' O ' ' N ' ' A' ' 51' ' ' ASP . 2.6 mmtt -62.35 -59.52 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.4 t -43.88 -39.47 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.317 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.09 -44.41 84.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 48' ' ' LYS . 0.2 OUTLIER -62.21 -37.04 83.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.428 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 55.6 t80 -75.72 -50.94 13.85 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.483 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 118.26 105.9 2.28 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.8 -38.53 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 0.0 109.353 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.59 -35.73 80.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.394 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.483 ' N ' ' O ' ' A' ' 53' ' ' GLY . 7.2 mttt -61.69 -58.7 7.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -41.45 -41.17 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 9.7 mm -70.01 -51.95 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.37 179.892 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.73 -41.04 14.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 14.9 mt -61.41 -59.64 4.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -48.05 -44.82 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.367 179.901 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -54.28 -38.69 66.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.291 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.578 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.6 OUTLIER -74.08 -63.76 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.578 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 ttmt 157.48 64.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.427 ' O ' ' O ' ' A' ' 66' ' ' ASP . 25.7 t -122.89 115.06 44.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.361 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.427 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.04 178.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.538 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -82.62 -35.6 26.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -74.07 -50.8 18.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -51.53 -44.89 62.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -66.47 -35.35 74.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -83.72 5.6 24.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.57 1.168 . . . . 0.0 108.252 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -90.48 -43.45 10.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.585 ' CG ' ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -57.14 -58.74 6.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.585 ' N ' ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -80.35 10.58 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.305 -179.933 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.504 ' C ' ' O ' ' A' ' 74' ' ' ILE . 2.3 m-70 32.17 50.13 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.566 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -85.79 8.12 21.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 37.4 t . . . . . 0 C--N 1.325 -0.472 1 CA-C-O 130.44 4.924 . . . . 0.0 108.32 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.442 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -45.2 -24.73 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.442 ' N ' ' C ' ' A' ' 5' ' ' CYS . 5.8 tt -64.35 -72.9 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.406 ' C ' ' N ' ' A' ' 10' ' ' GLY . 18.3 p -48.86 -56.5 8.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.44 ' OG1' ' O ' ' A' ' 5' ' ' CYS . 7.1 p -51.25 -18.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.447 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -81.62 -36.53 19.48 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.447 1.092 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.668 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.66 -32.77 23.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.232 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 33.9 mm -58.35 -57.21 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.367 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 6.7 m-80 -54.37 -46.26 72.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -70.49 -5.62 30.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.538 1.148 . . . . 0.0 110.377 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.404 ' CD2' ' CG2' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -90.77 -27.52 18.85 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.37 -25.38 65.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -103.2 -3.84 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.6 tp -50.02 -90.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.46 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -109.54 -55.83 2.38 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.46 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.8 t 34.04 37.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.364 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.69 -40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.352 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.13 -58.54 8.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.579 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . 176.48 -30.32 0.08 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.579 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 89.32 27.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 0.788 . . . . 0.0 109.335 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -98.08 -36.33 10.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.587 1.18 . . . . 0.0 109.322 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.95 -14.38 62.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.324 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.54 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 2.3 p -67.04 -53.09 36.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.54 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -65.6 -12.88 57.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -82.98 -37.38 24.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.552 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.0 OUTLIER -86.02 -29.6 23.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 0.0 111.055 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 49.4 mt -69.05 -34.41 63.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.343 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 22.1 m -75.87 -34.13 60.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 109.973 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.64 -38.2 80.3 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.583 1.177 . . . . 0.0 109.994 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.552 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 9.6 mt -80.43 -44.93 18.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 37' ' ' LYS . 4.5 t -69.96 -25.96 63.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.1 . . . . 0.0 108.283 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.9 t30 -41.57 -28.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 35' ' ' CYS . 11.1 pttp -86.17 48.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.2 -104.65 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 19.4 t 41.34 48.89 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.039 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -159.67 -113.57 0.34 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.549 1.156 . . . . 0.0 111.054 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.469 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.7 t80 -77.89 -33.65 51.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 111.029 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.608 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.05 -11.18 10.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.449 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.92 -60.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.32 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.0 p -65.77 -27.18 68.1 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.491 1.12 . . . . 0.0 110.411 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.608 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.9 OUTLIER -67.14 -40.28 86.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.411 ' N ' ' O ' ' A' ' 42' ' ' ILE . 2.3 t -67.97 -49.82 59.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.6 m -60.84 -19.78 60.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 110.457 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 11.7 mttp -68.06 -46.36 71.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 109.384 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.1 t -59.13 -42.49 86.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.6 -48.65 71.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -33.21 70.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 53.8 t80 -76.89 -56.9 4.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.48 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.12 104.24 1.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -44.49 -39.1 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -63.18 -40.92 98.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.461 1.101 . . . . 0.0 109.358 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.48 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.0 OUTLIER -55.33 -55.77 27.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.26 -46.65 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 7.7 mt -65.48 -38.66 82.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.593 1.183 . . . . 0.0 109.354 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -60.09 -41.45 92.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.592 1.182 . . . . 0.0 110.261 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.58 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 5.8 mt -61.42 -57.28 12.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.358 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -52.91 -43.82 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.31 -40.1 64.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.563 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 3.1 t0 -73.74 -64.48 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.594 ' CG ' ' O ' ' A' ' 64' ' ' LYS . 0.3 OUTLIER 159.45 58.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.444 ' O ' ' O ' ' A' ' 66' ' ' ASP . 21.5 t -117.36 111.4 34.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.5 178.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.11 -30.54 55.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -80.1 -52.03 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.1 -29.25 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.58 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.3 OUTLIER -81.5 -50.98 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.343 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.466 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.9 t -54.01 -54.62 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.57 1.169 . . . . 0.0 108.321 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -50.48 -41.72 53.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -45.9 -52.96 10.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.433 1.083 . . . . 0.0 109.248 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.497 ' N ' ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -90.91 23.4 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.231 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.582 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 11.9 t-160 40.18 38.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.595 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.466 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -81.12 3.31 23.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.413 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.512 1.132 . . . . 0.0 108.246 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.451 ' C ' ' O ' ' A' ' 5' ' ' CYS . 1.5 t-20 -36.63 -33.37 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 5' ' ' CYS . 3.0 tm? -50.88 -73.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.533 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -87.74 -70.88 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 108.292 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.46 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 2.2 m -38.58 -29.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.416 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.52 -44.38 16.58 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.672 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -71.31 -32.53 68.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.413 0.714 . . . . 0.0 109.309 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 40.0 mm -55.99 -57.3 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -52.65 -32.06 40.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.524 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.37 -31.44 69.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.427 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 13.9 mt -66.56 -24.42 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.351 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.69 -30.41 71.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.419 ' O ' ' C ' ' A' ' 18' ' ' LEU . 8.1 t-20 -111.78 -23.62 10.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.923 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.524 ' N ' ' O ' ' A' ' 14' ' ' THR . 5.5 tp -39.02 -82.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.506 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -102.68 -35.82 8.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.309 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.527 ' O ' ' CB ' ' A' ' 21' ' ' THR . 7.0 t 44.79 48.69 9.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.407 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.527 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.7 m 84.13 113.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.363 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mttp 174.53 -66.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.423 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -134.76 -44.81 0.11 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 78.11 -0.96 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.6 m-20 -80.9 -35.06 32.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.923 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.544 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.31 -14.42 62.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.564 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -70.12 -53.96 21.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.564 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -70.71 -18.03 62.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.21 -33.61 43.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.463 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.2 OUTLIER -90.7 -29.43 17.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.012 179.922 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 3.6 mt -67.79 -31.81 53.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.431 1.082 . . . . 0.0 109.226 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.04 -51.61 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.989 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 23.2 t -59.73 -31.44 69.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.461 1.1 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -79.11 -47.97 15.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.406 ' O ' ' N ' ' A' ' 37' ' ' LYS . 1.2 t -74.26 -4.21 34.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.405 1.065 . . . . 0.0 108.325 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 32' ' ' SER . 39.7 t30 -72.28 54.35 0.3 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 109.34 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.406 ' N ' ' O ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -179.79 40.04 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.347 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -104.37 -95.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.422 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 37.52 42.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.026 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -153.27 -128.85 1.32 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.496 1.122 . . . . 0.0 110.994 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.467 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.3 t80 -65.81 -29.99 70.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.477 0.751 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.603 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.98 -11.4 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.326 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.465 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.96 -62.19 0.44 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.46 1.1 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.2 t -65.01 -25.92 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.405 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.5 OUTLIER -68.1 -39.66 82.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 42' ' ' ILE . 5.0 t -67.47 -59.44 3.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 108.288 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 40.8 m -54.55 -19.12 5.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.437 ' NZ ' ' OD2' ' A' ' 51' ' ' ASP . 0.0 OUTLIER -66.91 -54.12 25.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.481 ' O ' ' N ' ' A' ' 53' ' ' GLY . 5.8 t -54.45 -44.61 68.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.76 -49.1 77.77 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . 0.437 ' OD2' ' NZ ' ' A' ' 48' ' ' LYS . 37.4 t0 -56.44 -35.69 68.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 49.7 t80 -78.97 -56.94 4.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 128.71 106.56 1.28 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.537 1.148 . . . . 0.0 110.966 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.75 -39.01 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -65.73 -36.32 83.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.7 mmtt -61.63 -54.89 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.64 -41.93 10.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 109.37 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 39.5 mm -70.96 -34.83 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 56' ' ' LYS . 27.3 mt-30 -63.04 -36.28 83.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.361 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.0 mt -65.24 -59.36 4.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.11 -42.86 6.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -51.73 -40.03 59.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.552 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.3 t70 -76.34 -64.55 1.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.372 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 159.81 68.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.439 ' O ' ' O ' ' A' ' 66' ' ' ASP . 19.4 t -125.63 108.73 20.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.439 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -50.16 -178.26 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.16 -38.63 51.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 109.229 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -76.35 -38.94 55.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.11 -34.24 74.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -81.61 -50.1 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.497 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.4 OUTLIER -58.95 -24.96 63.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.56 -40.01 64.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.402 1.063 . . . . 0.0 109.295 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -51.25 -72.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -10.31 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.588 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 17.0 t60 66.97 70.61 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.497 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -101.98 -89.65 0.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 11.9 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.107 . . . . 0.0 108.241 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.457 ' C ' ' N ' ' A' ' 7' ' ' LEU . 2.2 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 5' ' ' CYS . 2.2 t30 -40.13 -28.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.5 OUTLIER -65.63 -70.61 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 25.0 p -51.25 -56.42 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.336 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 50.2 p -54.11 -18.65 3.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 0.0 110.389 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -84.84 -38.1 9.71 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.517 1.136 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.649 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -84.2 -19.74 33.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 0.0 109.241 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 11.5 mm -70.61 -57.6 7.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 10.6 m-20 -58.34 -37.67 75.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -75.61 -14.66 60.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.385 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.626 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 2.0 mp -84.43 -22.31 30.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.608 1.193 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.45 -20.0 41.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -110.52 -1.35 17.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -53.03 -90.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.708 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -102.05 -48.7 4.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.559 ' O ' ' CB ' ' A' ' 21' ' ' THR . 1.9 t 39.79 25.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.351 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.559 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER 162.7 -41.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.4 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -31.42 57.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 145.95 112.16 0.74 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.949 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.83 -13.42 33.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.317 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.453 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 2.7 m-20 -75.9 -32.22 59.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.41 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -70.07 -18.71 63.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.571 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -63.82 -53.99 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.23 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.571 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 13.5 pttt -55.53 -24.53 32.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -66.77 -36.52 82.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.557 1.161 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.626 ' CE1' ' CD1' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -86.79 -27.63 23.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 64.6 mt -71.75 -26.99 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.84 -46.96 50.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.99 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.27 -33.76 72.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.071 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.411 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 8.6 mt -80.28 -46.06 16.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 37' ' ' LYS . 2.0 t -74.35 -4.28 35.38 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.561 1.163 . . . . 0.0 108.272 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.457 ' N ' ' O ' ' A' ' 32' ' ' SER . 24.6 t-20 -71.23 53.87 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 35' ' ' CYS . 2.1 tptt -174.37 39.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.206 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -113.4 -97.41 0.44 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 40.67 45.76 2.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.069 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -153.51 -117.88 0.68 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.461 1.101 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.452 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.9 t80 -74.17 -33.75 63.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 0.744 . . . . 0.0 110.98 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.571 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.36 -11.13 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.449 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.63 -60.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 19.9 p -65.88 -27.03 67.91 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.407 1.067 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.571 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.1 mt -67.05 -40.17 87.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.413 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.0 t -68.87 -54.63 14.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 108.414 179.927 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 15.0 m -57.07 -21.57 32.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.468 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt -63.06 -56.34 17.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.382 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.1 t -51.25 -44.3 30.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.63 1.206 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -60.75 -46.66 89.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -61.6 -29.99 70.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.261 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 67.5 t80 -81.18 -55.51 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.453 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 129.23 104.11 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -47.91 -40.88 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.239 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -66.13 -33.42 75.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 53' ' ' GLY . 9.1 mmpt? -62.6 -55.28 28.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.441 ' CD2' ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.45 -41.72 9.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 4.4 mt -68.75 -37.65 77.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -61.21 -44.17 97.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 110.305 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.467 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 7.6 mt -56.68 -50.9 70.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.356 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.41 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -52.07 -48.94 41.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.41 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -51.48 -38.07 52.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 0.0 110.345 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.2 t70 -70.14 -65.17 0.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.28 44.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.421 ' O ' ' O ' ' A' ' 66' ' ' ASP . 23.1 t -109.17 112.07 38.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.252 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.421 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.6 m-20 -49.51 179.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.95 -23.41 48.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 71' ' ' CYS . 0.6 OUTLIER -84.35 -59.14 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.556 1.16 . . . . 0.0 109.341 179.928 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.75 -30.76 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 109.347 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.458 ' O ' ' CD1' ' A' ' 74' ' ' ILE . 0.4 OUTLIER -77.75 -39.51 26.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.8 t -71.51 -67.94 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 108.25 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 71' ' ' CYS . . . -35.64 -42.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 0.0 109.273 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.467 ' CE ' ' CD1' ' A' ' 60' ' ' LEU . 1.0 OUTLIER -45.16 -66.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.458 ' CD1' ' O ' ' A' ' 70' ' ' ILE . 0.0 OUTLIER -78.45 16.38 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.515 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 18.0 t-160 48.18 34.37 4.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.603 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.522 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -76.38 -1.6 27.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.324 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.522 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.5 1 CA-C-O 130.496 4.951 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 7.1 m . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 108.387 -0.968 . . . . 0.0 108.387 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 13.7 t-20 -44.25 -26.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.81 -59.35 2.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.579 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -66.06 -77.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 108.324 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 75.5 p -38.77 -27.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.395 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.76 -41.22 50.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.67 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.19 -36.84 39.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 0.706 . . . . 0.0 109.254 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 37.9 mm -51.61 -52.57 20.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 24.9 m-20 -53.55 -33.09 53.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.38 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.542 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.6 OUTLIER -69.3 -34.74 75.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 18.6 mt -63.26 -22.47 66.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -70.08 -26.86 64.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 110.297 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.6 t-20 -115.25 -11.25 11.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.542 ' N ' ' O ' ' A' ' 14' ' ' THR . 1.7 tp -56.43 -89.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.605 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -108.1 -57.87 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.584 ' O ' ' CB ' ' A' ' 21' ' ' THR . 1.3 t 36.4 91.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 110.376 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.584 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.96 -21.43 0.14 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.401 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.06 -61.84 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.428 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -161.64 -41.86 0.02 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.428 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 79.45 15.41 0.95 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 0.744 . . . . 0.0 109.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -102.48 -43.43 5.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.31 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.37 -13.64 62.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.4 1.062 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.494 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 4.7 p -73.09 -52.44 22.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.494 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 8.1 pttt -64.21 -15.04 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.41 -36.05 39.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.612 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.3 OUTLIER -86.4 -33.34 20.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.945 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 2.9 mt -64.27 -32.87 59.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.473 ' O ' ' N ' ' A' ' 36' ' ' ASN . 15.3 m -75.52 -35.52 60.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 110.014 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.68 -37.25 84.37 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.612 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 6.9 mt -80.86 -49.33 11.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.435 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.03 -26.58 67.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.268 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.6 t30 -40.26 -29.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.633 1.208 . . . . 0.0 109.311 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 35' ' ' CYS . 2.2 tttt -86.58 48.02 1.57 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -118.7 -103.44 0.41 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ALA . 1.2 m 38.5 57.03 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -167.76 -106.48 0.19 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.474 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.2 t80 -80.63 -43.06 21.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 0.738 . . . . 0.0 110.948 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.562 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -83.38 -8.38 11.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.428 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.54 -61.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.235 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 27.1 p -64.51 -25.65 68.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.468 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.562 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.1 mt -68.55 -40.95 80.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.41 ' N ' ' O ' ' A' ' 42' ' ' ILE . 3.2 t -65.87 -48.66 70.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.27 -19.68 61.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.365 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -66.49 -46.97 74.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.2 t -59.9 -47.84 90.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.236 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.08 -48.28 82.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -60.52 -36.16 77.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 63.6 t80 -73.21 -52.72 13.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.455 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 122.97 104.47 1.73 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.114 . . . . 0.0 110.947 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -45.82 -38.84 2.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.544 0.79 . . . . 0.0 109.359 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -64.67 -39.57 93.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 53' ' ' GLY . 5.9 mmmt -58.28 -54.12 50.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.59 -42.92 11.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 36.0 mt -69.31 -35.21 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -62.57 -43.5 98.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.263 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 9.7 mt -59.16 -54.79 42.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -50.35 -46.96 26.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.98 -39.27 59.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.34 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.51 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.7 t70 -69.81 -66.2 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.7 mtmt 163.41 43.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.415 ' O ' ' O ' ' A' ' 66' ' ' ASP . 14.5 t -106.53 107.78 23.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.352 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.415 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.7 m-20 -50.9 -178.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -76.78 -31.83 57.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -79.74 -49.5 11.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -52.99 -36.38 60.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -45.91 43.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.44 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -63.79 -13.49 44.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 108.278 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -80.34 -43.17 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -50.43 -70.29 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.931 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -8.51 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.412 ' N ' ' C ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER 68.62 94.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.572 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.44 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -153.24 22.79 0.55 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 108.322 -179.986 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.8 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -55.05 -19.45 7.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.409 ' CD1' ' C ' ' A' ' 7' ' ' LEU . 2.3 tm? -69.14 -57.65 5.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.55 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.4 -76.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 108.329 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.535 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 17.9 m -36.44 -30.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -68.45 -46.17 64.47 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.677 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -76.08 -28.39 57.55 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.459 0.741 . . . . 0.0 109.307 179.939 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 29.5 mm -63.32 -59.14 4.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 12.5 m-20 -52.94 -40.85 63.94 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.18 -16.93 62.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.494 ' CD2' ' CD1' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -80.52 -21.99 41.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.96 -24.84 67.25 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.522 1.139 . . . . 0.0 110.36 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 18' ' ' LEU . 33.7 t-20 -105.85 -21.05 13.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.499 ' CD2' ' CD1' ' A' ' 19' ' ' LEU . 5.2 tp -40.18 -83.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.211 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.628 ' O ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -113.83 -53.46 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.628 ' O ' ' O ' ' A' ' 19' ' ' LEU . 8.7 t 32.53 103.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 110.399 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.564 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.7 OUTLIER 87.33 -6.49 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.437 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.95 -74.71 0.27 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.557 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -161.38 -39.37 0.02 OUTLIER Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.557 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 88.42 13.2 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.424 0.72 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -88.7 -46.21 9.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.444 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER -64.37 -13.88 53.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.565 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.31 -53.95 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.565 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 27.1 pttt -63.8 -16.19 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -78.24 -32.78 49.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -92.64 -33.88 14.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.004 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.522 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 2.4 mt -66.37 -25.11 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.586 1.179 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -69.0 -46.82 67.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.96 -51.79 67.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.031 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 11.0 mt -64.96 -48.38 74.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 32.1 t -59.64 -24.57 63.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.43 1.081 . . . . 0.0 108.31 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 32' ' ' SER . 19.3 t-20 -81.44 51.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.591 1.182 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -170.26 40.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.581 1.175 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -129.54 -89.1 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 40.06 49.71 2.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.584 1.177 . . . . 0.0 110.014 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -145.29 -119.8 1.29 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.448 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.8 t80 -76.85 -36.35 56.86 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.558 0.799 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.584 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.31 -10.09 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.99 -62.27 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 13.8 m -64.22 -26.96 68.74 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.565 1.166 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.9 OUTLIER -67.67 -42.49 82.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.8 t -68.24 -49.78 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -54.87 -28.95 54.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.42 -57.62 11.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.246 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.451 ' O ' ' N ' ' A' ' 53' ' ' GLY . 3.7 t -45.97 -41.05 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.2 mt -63.98 -59.83 4.01 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -48.18 -34.41 9.99 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.579 ' CE1' ' CE ' ' A' ' 73' ' ' LYS . 59.0 t80 -78.46 -57.6 3.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 111.069 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.462 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.13 105.4 1.35 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.522 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.1 -38.87 4.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.288 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -59.98 -36.42 77.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 53' ' ' GLY . 18.5 mmtt -65.12 -60.45 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.7 -38.87 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . 0.412 ' O ' ' N ' ' A' ' 61' ' ' ILE . 8.4 mt -70.1 -68.35 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.387 1.054 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.0 tt0 -39.04 -41.28 0.77 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 5.5 mt -55.29 -52.97 61.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.22 -48.4 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.243 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -54.65 -36.12 64.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 2.5 t70 -69.64 -67.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.401 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 170.69 40.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.435 ' O ' ' O ' ' A' ' 66' ' ' ASP . 2.2 t -117.95 94.46 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.375 179.919 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.3 OUTLIER -49.12 179.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.535 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -65.97 -44.08 86.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -74.2 -41.16 61.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.52 -39.52 80.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 0.0 109.238 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.477 ' CG2' ' N ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -75.55 -50.49 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 70' ' ' ILE . 0.5 OUTLIER -58.21 -17.14 16.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 108.241 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -82.16 -35.48 28.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.579 ' CE ' ' CE1' ' A' ' 52' ' ' PHE . 8.9 tmtm? -55.25 -52.01 64.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.503 ' N ' ' CD1' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -75.79 2.99 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.561 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 42.0 t60 63.46 23.65 13.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.55 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -76.78 -128.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.246 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.315 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.26 -30.3 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.53 -67.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 109.282 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.557 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER -54.78 -76.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 108.272 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 71.2 p -41.01 -25.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.406 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.29 -39.25 31.84 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.536 1.147 . . . . 0.0 111.02 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.654 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.29 -39.81 38.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 0.766 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 48.6 mm -50.59 -54.0 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -55.25 -33.14 62.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.566 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.22 -30.81 69.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.406 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 28.1 mt -65.98 -26.34 67.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -61.73 -30.45 70.78 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 110.32 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . 0.479 ' O ' ' C ' ' A' ' 18' ' ' LEU . 46.9 t30 -112.42 -25.63 9.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.455 1.097 . . . . 0.0 109.366 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.566 ' N ' ' O ' ' A' ' 14' ' ' THR . 5.1 tp -34.76 -81.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.928 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.511 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -102.81 -35.78 8.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' THR . 6.4 t 41.93 52.63 4.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 110.395 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' THR . 2.0 m 83.79 114.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 mttt 171.71 -69.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.426 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -135.3 -45.75 0.1 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.563 1.164 . . . . 0.0 110.979 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.426 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 78.38 -0.81 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -82.41 -30.92 29.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.458 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -71.39 -13.53 61.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.269 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.563 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -72.79 -53.82 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.337 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -69.74 -18.64 63.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -76.87 -32.18 57.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.393 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -93.57 -30.08 15.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.454 1.097 . . . . 0.0 110.987 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.402 ' O ' ' CB ' ' A' ' 35' ' ' CYS . 4.1 mt -67.5 -27.14 37.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -69.63 -53.01 20.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.96 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.98 -51.54 56.5 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.551 1.157 . . . . 0.0 109.969 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -65.07 -48.42 73.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 31' ' ' ILE . 44.2 t -59.11 -23.4 62.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.27 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 59.6 t-20 -82.97 51.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 tttt -165.6 49.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.58 1.175 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -126.31 -87.68 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.398 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 48.4 m 43.21 49.8 5.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 110.006 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.477 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -159.1 -149.4 5.51 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.494 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 2.6 t80 -54.75 -25.31 26.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.625 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -89.8 -12.33 9.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.19 -59.25 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.277 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 98.1 m -66.39 -26.13 67.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.625 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -69.55 -44.08 71.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.274 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.0 OUTLIER -65.99 -47.71 73.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 108.318 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -66.37 -16.78 64.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.415 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -67.39 -44.29 79.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.401 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.4 t -63.3 -47.83 90.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.52 -48.84 79.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.01 -38.77 87.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 66.7 t80 -68.63 -51.16 45.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.95 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.462 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.67 102.98 1.89 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.472 1.107 . . . . 0.0 111.002 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.87 -38.19 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -60.5 -37.33 80.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.342 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 53' ' ' GLY . 11.2 mmtt -61.77 -60.58 3.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.46 -39.01 2.09 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 55.0 mt -65.29 -49.49 78.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.404 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.7 tt0 -56.93 -44.89 82.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.48 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 2.2 mt -52.91 -50.37 64.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 3.0 mm -54.31 -54.17 23.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -52.3 -37.01 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.522 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.8 t70 -67.28 -65.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.75 44.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.447 ' O ' ' O ' ' A' ' 66' ' ' ASP . 3.9 t -114.67 103.64 15.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.447 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.9 m-20 -48.67 179.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.287 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.05 -31.58 66.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -82.6 -46.46 13.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.162 . . . . 0.0 109.258 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -55.58 -39.42 70.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.48 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -71.73 -41.44 70.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -72.15 -5.89 38.77 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -85.42 -39.25 17.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.24 -62.95 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -68.0 -3.95 2.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.447 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.1 t60 61.71 74.69 0.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.563 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.465 ' N ' ' O ' ' A' ' 71' ' ' CYS . . . -128.57 68.93 1.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 1 CA-C-O 130.492 4.949 . . . . 0.0 108.295 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.452 ' O ' ' CG2' ' A' ' 9' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -55.71 -19.49 11.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER -66.05 -84.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.491 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.27 -74.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 108.371 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.471 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 13.9 t -41.92 -23.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.389 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.8 -43.41 23.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.136 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.648 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -79.5 -22.3 44.18 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 0.776 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 31.6 mm -66.64 -57.22 11.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.328 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . 0.465 ' OD1' ' CB ' ' A' ' 67' ' ' ALA . 1.3 m120 -58.84 -40.79 85.26 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -8.73 57.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.436 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.555 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 2.5 mp -91.79 -21.85 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.83 -20.37 61.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -113.24 -1.95 14.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.416 ' CD2' ' CD1' ' A' ' 19' ' ' LEU . 1.8 tp -45.51 -88.4 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.691 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.49 -45.54 6.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 109.289 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.555 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.5 t 34.8 92.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 110.443 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.555 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 86.36 -8.83 0.72 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.325 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.91 -41.76 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.448 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . 154.02 107.63 0.31 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -67.44 -9.73 44.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -73.92 -37.82 64.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.95 -19.79 65.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.55 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -59.5 -53.38 49.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -54.0 -24.43 16.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -67.24 -36.42 81.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.555 ' CE1' ' CD1' ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.62 -30.65 23.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.162 . . . . 0.0 111.059 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.413 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 3.8 mt -68.3 -16.63 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.81 -51.23 28.15 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.464 1.103 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -41.11 95.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 110.016 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -69.41 -45.95 67.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LYS . 49.7 t -59.58 -44.04 93.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . . . . . . . . . 19.4 t30 -42.98 -27.42 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 35' ' ' CYS . 3.7 tttt -92.18 53.04 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -135.74 -101.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' ALA . 7.9 t 38.24 43.31 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -147.71 -128.39 1.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.453 1.096 . . . . 0.0 111.092 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.8 t80 -70.0 -28.07 65.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 0.762 . . . . 0.0 110.974 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.609 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -90.47 -12.18 9.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.565 1.166 . . . . 0.0 109.3 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.22 -60.01 0.59 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.1 t -66.17 -26.66 67.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.361 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.609 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.5 OUTLIER -67.73 -42.84 81.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 42' ' ' ILE . 3.4 t -64.95 -56.45 13.18 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.522 1.138 . . . . 0.0 108.305 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 94.9 m -51.25 -22.22 2.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.42 -54.1 33.51 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.606 1.191 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.477 ' O ' ' N ' ' A' ' 53' ' ' GLY . 5.4 t -54.1 -38.93 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.5 mt -64.52 -52.77 56.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.41 1.069 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.37 -37.93 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.442 ' CE2' ' CB ' ' A' ' 56' ' ' LYS . 73.2 t80 -75.59 -52.37 10.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 120.68 103.94 1.94 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.151 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.413 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.52 -38.27 2.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -58.03 -39.94 79.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.468 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.0 OUTLIER -63.37 -59.39 4.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' LYS . 0.3 OUTLIER -40.46 -38.69 0.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.184 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 47.9 mt -68.37 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.27 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -45.83 -42.99 13.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 6.0 mt -54.21 -50.74 66.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.401 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -51.5 -47.03 36.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.401 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 2.3 mm-40 -61.19 -37.8 84.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.337 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.7 t70 -65.54 -61.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.531 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 6.0 mttt 160.73 44.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.423 ' O ' ' O ' ' A' ' 66' ' ' ASP . 2.5 t -122.2 97.26 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.423 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.6 m-20 -48.69 178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.374 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' OD1' ' A' ' 13' ' ' ASN . . . -67.76 -41.26 83.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -75.57 -42.04 53.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.4 -39.65 80.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.456 ' CG2' ' N ' ' A' ' 71' ' ' CYS . 0.2 OUTLIER -73.73 -50.03 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.486 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -59.84 -16.37 28.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 108.331 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -76.43 -44.29 36.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -49.94 -67.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -64.86 -2.17 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.559 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.9 t60 68.71 9.2 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.623 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.631 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -61.92 -14.74 37.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.631 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 1 CA-C-O 130.561 4.981 . . . . 0.0 108.252 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.427 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 3.1 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -49.95 -22.5 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.19 -67.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.427 ' SG ' ' O ' ' A' ' 5' ' ' CYS . 25.8 p -48.83 -57.77 5.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 73.5 p -48.88 -22.76 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.8 -36.05 33.87 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.662 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.46 -39.52 22.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 0.779 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 35.7 mm -49.56 -53.57 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -55.53 -34.01 64.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.539 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.61 -27.14 64.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.417 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 55.2 mt -67.52 -29.07 68.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -67.19 -26.41 66.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 20.5 t30 -109.83 -16.99 13.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.539 ' N ' ' O ' ' A' ' 14' ' ' THR . 6.1 tp -47.5 -85.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.476 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -115.86 -56.86 2.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.455 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.9 t 34.39 35.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.443 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.52 -40.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.409 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 tttt -53.89 -54.55 37.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.143 . . . . 0.0 109.264 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.594 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . 171.8 -28.49 0.1 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.453 1.095 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.594 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 90.58 11.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 74.9 m-20 -82.08 -44.22 16.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.535 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -62.93 -16.31 58.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.552 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -63.31 -53.07 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.552 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -66.78 -13.64 61.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -82.49 -36.26 26.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.451 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.5 OUTLIER -90.71 -26.39 19.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 63.7 mt -71.44 -34.31 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 109.282 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 36' ' ' ASN . 4.1 m -74.85 -37.2 62.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.7 -35.73 80.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.017 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.451 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -80.91 -49.88 10.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -66.82 -25.14 66.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 108.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.7 t30 -40.1 -29.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.1 OUTLIER -86.99 51.72 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -115.08 -103.74 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 9.3 t 37.57 46.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.002 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -156.48 -124.82 0.85 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.98 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.483 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.6 t80 -71.92 -33.35 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 0.743 . . . . 0.0 110.964 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.577 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.71 -9.33 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.439 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.84 -62.26 0.49 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 9.2 t -64.31 -25.59 68.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.577 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.8 OUTLIER -68.49 -37.91 80.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -70.03 -54.01 15.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 108.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -57.14 -23.02 44.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.386 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 21.6 mmtt -63.06 -56.87 13.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.251 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.435 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.6 t -49.05 -43.03 15.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.45 -49.17 76.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.64 -36.25 71.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 58.2 t80 -75.99 -52.56 9.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.452 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.55 105.64 2.04 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.466 1.104 . . . . 0.0 111.018 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.12 -37.88 2.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.44 -39.74 95.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 53' ' ' GLY . 62.7 mmtt -59.2 -55.06 39.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.31 -41.29 5.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.6 mp -70.57 -44.01 77.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 13.4 mt-30 -54.33 -41.0 68.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.492 1.12 . . . . 0.0 110.258 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 13.1 mt -61.16 -60.02 4.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.8 -41.94 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -55.33 -40.75 71.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.571 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.4 t0 -74.5 -61.82 1.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.5 tmtt? 158.43 71.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.266 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.424 ' O ' ' O ' ' A' ' 66' ' ' ASP . 15.6 t -132.7 111.43 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.424 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.9 OUTLIER -48.78 178.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -81.71 -27.37 33.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.343 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -83.48 -49.81 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.47 -35.77 60.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.6 -44.56 46.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.467 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -66.7 -10.6 48.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 108.294 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.37 -39.48 19.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.6 tmtt? -55.09 -65.69 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.19 -3.22 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.8 t-80 59.52 37.3 22.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.573 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.467 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -80.9 53.75 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 40.9 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 108.249 -179.945 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 17.1 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -51.92 -22.78 4.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.98 -69.08 0.31 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.2 p -49.8 -55.43 14.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 108.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.499 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 16.2 m -50.44 -22.77 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.385 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -75.44 -35.8 46.28 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.498 1.124 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.665 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -81.82 -39.14 24.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 0.756 . . . . 0.0 109.227 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.456 ' CG2' ' CD1' ' A' ' 61' ' ' ILE . 40.0 mm -48.84 -50.29 13.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -60.39 -33.18 72.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.98 -21.51 61.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 110.362 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.46 ' CG ' ' CD1' ' A' ' 11' ' ' LEU . 44.2 mt -73.93 -32.65 63.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.339 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.83 -23.05 60.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.232 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -110.98 -2.78 15.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 109.265 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.438 ' N ' ' O ' ' A' ' 14' ' ' THR . 2.3 tp -48.34 -93.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.453 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -112.15 -59.25 2.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 19' ' ' LEU . 9.0 t 35.84 43.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.412 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 8.5 t -174.55 -46.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 110.483 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.412 ' N ' ' CG2' ' A' ' 21' ' ' THR . 5.3 tptp -83.55 -76.3 0.29 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.421 ' C ' ' N ' ' A' ' 25' ' ' ASP . . . -160.32 91.24 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.479 1.112 . . . . 0.0 111.007 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.586 ' O ' ' N ' ' A' ' 27' ' ' VAL . . . -52.17 -18.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 23' ' ' GLY . 1.7 m-20 -49.21 -31.85 9.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.72 -18.4 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.301 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.586 ' N ' ' O ' ' A' ' 24' ' ' ALA . 1.4 p -58.99 -52.42 60.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.534 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.1 ptpt -61.65 -12.61 16.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -85.35 -34.15 21.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.25 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.444 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.5 OUTLIER -88.83 -26.24 21.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 54.5 mt -73.59 -37.98 51.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 2.8 m -73.48 -39.49 64.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.557 1.161 . . . . 0.0 109.964 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 4.6 t -65.77 -38.67 89.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 110.053 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.25 -49.81 16.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.43 1.081 . . . . 0.0 109.214 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.415 ' C ' ' N ' ' A' ' 37' ' ' LYS . 3.5 t -64.32 -31.26 72.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.22 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 4.9 t-20 -48.86 -23.43 1.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -85.14 52.29 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.259 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -121.31 -102.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.225 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.6 m 44.76 61.08 2.61 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -177.55 -111.32 0.29 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.528 1.142 . . . . 0.0 111.023 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.471 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.1 t80 -79.62 -35.83 38.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 0.753 . . . . 0.0 110.995 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.572 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.84 -8.74 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.448 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.04 -62.79 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 15.0 t -64.5 -25.12 67.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 110.358 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.572 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -68.85 -40.25 79.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -67.19 -57.55 6.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.0 m -50.2 -24.25 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.35 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.1 mmtp -64.79 -55.04 22.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.46 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.8 t -52.67 -45.09 48.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.69 -57.52 12.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.69 -38.06 31.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.635 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 53.2 t80 -74.26 -56.88 4.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 110.963 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.11 106.44 1.61 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.37 -38.96 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 0.755 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -64.38 -37.58 88.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.592 1.182 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.468 ' N ' ' O ' ' A' ' 53' ' ' GLY . 21.3 mmtt -60.38 -56.6 19.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.112 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -43.19 3.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 7.1 mt -68.8 -47.73 74.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -50.07 -40.66 46.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.292 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 14.6 mt -60.57 -59.5 5.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.456 ' CD1' ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.65 -47.3 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -47.48 -37.04 11.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -74.92 -71.51 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 172.49 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . . . . . . . . . 15.2 t -99.84 110.3 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -50.53 -179.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.499 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -78.7 -37.74 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -75.35 -51.49 13.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.61 -37.21 26.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.326 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -71.86 -49.7 43.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 1.1 t -60.2 -16.59 34.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 108.324 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.83 -45.53 50.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.635 ' CE ' ' CD1' ' A' ' 52' ' ' PHE . 4.5 tmtm? -50.55 -61.58 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.479 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.83 15.93 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.948 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.479 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.4 m-70 34.09 42.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.724 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -85.29 8.75 17.46 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.724 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 1 CA-C-O 130.473 4.94 . . . . 0.0 108.264 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 7' ' ' LEU . 5.7 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.1 m-80 -47.14 -23.81 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.234 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.436 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.0 tp -63.68 -76.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' C ' ' N ' ' A' ' 10' ' ' GLY . 14.7 p -48.82 -56.82 7.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 108.312 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.427 ' OG1' ' O ' ' A' ' 5' ' ' CYS . 40.6 p -51.88 -17.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.426 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -82.55 -38.49 12.17 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.463 1.102 . . . . 0.0 110.974 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.662 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.7 -34.78 27.21 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.558 0.799 . . . . 0.0 109.239 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 19.5 mm -57.84 -55.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -54.55 -45.64 73.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.12 -9.0 57.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.349 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD2' ' CG2' ' A' ' 27' ' ' VAL . 1.1 mp -88.13 -26.93 22.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -59.93 -23.85 63.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.4 t-20 -104.54 -2.9 24.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.0 tp -51.75 -92.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 0.0 109.245 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -107.96 -56.59 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.259 -179.949 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.477 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.2 t 31.98 39.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.406 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.458 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.0 OUTLIER -177.11 -38.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.2 mttp -64.15 -63.8 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.213 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.612 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -177.36 -32.61 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.442 1.089 . . . . 0.0 111.041 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.612 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 93.19 30.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 0.764 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 79.3 m-20 -98.06 -38.32 9.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.533 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -15.64 63.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.079 . . . . 0.0 109.287 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.608 ' CG2' ' CD2' ' A' ' 15' ' ' LEU . 2.2 p -65.57 -53.05 43.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.541 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 14.8 pttt -63.1 -13.71 39.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -84.98 -32.6 22.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 109.232 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.674 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.2 t80 -89.63 -26.5 20.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 31.3 mt -74.25 -33.43 34.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.19 -46.36 51.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.974 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.64 -35.8 73.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.018 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.674 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 5.4 mt -80.08 -48.01 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 37' ' ' LYS . 2.7 t -70.16 -7.64 43.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 108.329 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 32' ' ' SER . 28.5 t30 -70.4 56.61 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 35' ' ' CYS . 2.1 mttt -176.56 39.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.568 1.167 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.03 -92.58 0.51 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.2 p 38.83 54.64 2.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.066 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -164.8 -106.59 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.5 t80 -79.44 -38.55 34.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 0.759 . . . . 0.0 110.917 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.582 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.92 -10.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.569 1.168 . . . . 0.0 109.375 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.442 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.06 -59.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.235 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.4 t -66.42 -26.41 67.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.582 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.1 mt -67.73 -40.64 84.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.243 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.0 t -67.75 -56.15 10.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 0.0 108.36 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.6 m -57.52 -17.08 11.89 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.506 1.129 . . . . 0.0 110.371 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.27 -58.17 5.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.446 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.5 t -50.51 -43.27 22.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.453 1.095 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.69 -50.37 71.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.117 . . . . 0.0 109.312 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -56.14 -35.24 66.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.613 1.196 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.461 ' CE1' ' CE ' ' A' ' 73' ' ' LYS . 55.1 t80 -77.6 -56.14 4.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 127.8 107.19 1.39 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.12 -40.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.307 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.32 -39.58 94.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.356 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 53' ' ' GLY . 14.5 mmtt -59.44 -52.87 63.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.17 -43.99 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.217 -179.907 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 38.1 mt -69.02 -40.09 80.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.57 -41.24 80.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 22.2 mt -62.37 -59.01 5.61 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.31 -49.7 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.364 179.942 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.435 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -48.49 -38.78 21.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.142 . . . . 0.0 110.289 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -71.53 -69.73 0.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 172.75 38.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.437 ' O ' ' O ' ' A' ' 66' ' ' ASP . 11.7 t -106.63 101.59 12.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.437 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.5 m-20 -50.17 -177.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -74.79 -37.49 62.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.99 -53.29 10.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.334 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.38 -35.7 13.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.431 ' C ' ' N ' ' A' ' 72' ' ' ALA . 0.0 OUTLIER -75.91 -58.34 4.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.46 ' O ' ' N ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -48.27 -24.26 1.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 108.293 -179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . 0.431 ' N ' ' C ' ' A' ' 70' ' ' ILE . . . -70.49 -48.36 56.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.461 ' CE ' ' CE1' ' A' ' 52' ' ' PHE . 0.3 OUTLIER -50.28 -71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.415 1.072 . . . . 0.0 109.35 179.913 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -5.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.531 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.6 t60 54.53 43.96 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.61 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 71' ' ' CYS . . . -89.25 21.2 3.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 108.265 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . 0.428 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -47.67 -23.71 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.092 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.428 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.3 OUTLIER -62.82 -76.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.36 1.038 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . 0.401 ' C ' ' N ' ' A' ' 10' ' ' GLY . 12.5 p -52.94 -58.57 6.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 108.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.503 ' OG1' ' C ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -48.59 -21.32 0.56 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.401 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -78.69 -36.46 29.25 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.659 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.72 -39.81 21.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 109.236 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.6 mp -49.64 -53.93 8.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -52.28 -34.86 48.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -71.23 -24.41 62.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 54.4 mt -70.88 -26.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -75.8 -22.35 56.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.7 -3.99 12.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.523 ' N ' ' O ' ' A' ' 14' ' ' THR . 0.6 OUTLIER -54.21 -92.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.221 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.681 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -97.68 -51.45 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.914 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.494 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.6 t 31.31 39.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.482 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 t -134.9 -47.35 0.73 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.472 1.108 . . . . 0.0 110.439 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.39 -32.29 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -72.46 47.5 1.15 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.515 1.134 . . . . 0.0 111.102 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -57.84 -40.0 79.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.462 0.742 . . . . 0.0 109.356 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -59.53 -29.54 67.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.469 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.85 -18.34 64.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 0.0 109.365 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.563 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -68.16 -53.37 29.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.02 -26.01 67.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -66.56 -34.09 77.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.598 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.1 OUTLIER -86.9 -30.36 21.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.413 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 4.8 mt -65.56 -21.0 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.461 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -75.52 -42.44 52.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.954 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 -29.18 67.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -81.02 -50.86 9.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.618 1.199 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . 0.455 ' C ' ' N ' ' A' ' 37' ' ' LYS . 0.5 OUTLIER -70.38 -22.62 62.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 108.307 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.461 ' N ' ' O ' ' A' ' 32' ' ' SER . 10.8 t-20 -39.16 -30.61 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.455 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -89.47 51.13 2.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -123.19 -107.95 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 38.37 46.88 0.97 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.566 1.166 . . . . 0.0 110.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -151.66 -116.62 0.72 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.475 1.11 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.8 t80 -76.71 -34.23 58.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 0.745 . . . . 0.0 111.054 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.583 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.01 -10.75 10.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.446 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.72 -60.85 0.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.594 1.184 . . . . 0.0 109.319 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 5.8 t -65.66 -26.58 67.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -67.07 -40.69 87.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.128 . . . . 0.0 109.261 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.2 t -65.95 -49.51 67.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 108.357 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.0 m -52.25 -29.68 24.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.426 179.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.5 mmtm -60.64 -56.89 15.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 53' ' ' GLY . 20.0 t -47.5 -39.09 6.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.65 -59.32 4.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.2 t0 -48.71 -36.1 15.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 73.9 t80 -77.14 -58.01 3.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.437 1.086 . . . . 0.0 111.049 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.482 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.72 103.38 1.48 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.441 1.088 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . 0.413 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.93 -38.53 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -67.56 -34.68 77.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.482 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.3 mmtp -58.98 -54.2 49.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.313 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . 0.47 ' CD1' ' CG2' ' A' ' 70' ' ' ILE . 9.9 mt -52.35 -42.97 64.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 96.2 mt -59.38 -42.37 87.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.69 -22.64 57.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.266 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 63' ' ' ASP . 40.8 mt -75.54 -59.4 2.77 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.573 1.17 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.427 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.51 -34.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.79 -51.38 63.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.256 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.53 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.0 OUTLIER -69.25 -60.85 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 160.87 82.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 109.298 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.435 ' O ' ' O ' ' A' ' 66' ' ' ASP . 15.1 t -141.08 93.05 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.5 OUTLIER -48.42 178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.503 ' C ' ' OG1' ' A' ' 9' ' ' THR . . . -62.79 -44.4 96.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . 0.467 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.5 t-20 -59.81 -58.84 6.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.98 -32.36 6.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . 0.47 ' CG2' ' CD1' ' A' ' 57' ' ' LEU . 19.4 mm -78.37 -33.45 17.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.467 ' N ' ' O ' ' A' ' 68' ' ' ASN . 0.2 OUTLIER -90.24 15.05 11.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 0.0 108.269 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -106.61 -47.95 3.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.227 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.3 tmtt? -55.09 -58.56 7.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.342 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.467 ' N ' ' CD1' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -61.97 -9.69 3.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.365 179.917 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.4 t60 65.84 20.49 11.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.562 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.5 ' O ' ' CD1' ' A' ' 45' ' ' LEU . . . -53.68 -101.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.228 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 76' ' ' ALA . 16.1 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 108.285 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -81.32 -15.14 56.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.07 -69.1 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 13.9 p -56.41 -55.71 30.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 108.241 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' THR . . . . . 0.544 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 22.2 m -50.03 -21.15 1.14 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.531 1.144 . . . . 0.0 110.363 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.39 -35.2 38.01 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.66 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.07 -39.17 19.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 0.745 . . . . 0.0 109.259 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ILE . . . . . 0.47 ' CG2' ' CD1' ' A' ' 61' ' ' ILE . 43.4 mm -49.92 -53.69 9.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 16.2 m-20 -56.72 -32.34 65.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.376 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' THR . . . . . 0.563 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -70.63 -27.67 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.371 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 67.5 mt -67.92 -27.06 66.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 109.354 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -69.72 -26.78 64.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 46.0 t30 -109.79 -16.7 13.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.563 ' N ' ' O ' ' A' ' 14' ' ' THR . 7.7 tp -44.81 -85.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . 0.479 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -116.56 -55.6 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' THR . . . . . 0.479 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.1 t 32.87 38.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER 176.82 -41.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -53.04 -54.75 30.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . 0.56 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . 173.63 -29.52 0.09 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ALA . . . . . 0.56 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 89.76 14.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.3 m-20 -84.97 -43.21 14.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.554 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.49 -15.24 60.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.279 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' VAL . . . . . 0.55 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -64.46 -53.01 47.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.087 . . . . 0.0 109.311 179.949 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -68.14 -12.51 61.04 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.507 1.129 . . . . 0.0 109.365 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.06 -35.98 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.389 1.056 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.562 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -91.18 -25.32 19.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 110.984 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 55.2 mt -74.81 -31.95 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.05 -48.92 40.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.994 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -57.45 -38.52 74.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.562 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 8.8 mt -75.46 -51.26 13.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 109.373 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 4.0 t -64.39 -14.04 54.31 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 22.0 t-20 -78.81 54.46 1.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.599 1.187 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.81 45.9 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -114.56 -100.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.391 1.057 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 54.59 48.15 21.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -171.66 -138.57 2.58 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 3.2 t80 -56.54 -27.84 58.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 110.998 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' ILE . . . . . 0.584 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.52 -11.31 10.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.33 -60.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' THR . . . . . 0.471 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.8 m -66.07 -25.05 66.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.442 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' LEU . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.5 mt -69.23 -39.73 78.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.899 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.4 t -68.45 -61.02 2.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.347 179.923 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.8 m -58.28 -15.39 10.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' LYS . . . . . 0.471 ' CG ' ' O ' ' A' ' 44' ' ' THR . 2.9 mmtm -65.97 -59.82 3.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' VAL . . . . . 0.475 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.1 t -50.56 -46.24 27.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -54.02 51.71 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.58 -40.64 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' PHE . . . . . 0.601 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 57.4 t80 -71.87 -55.43 7.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.043 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' GLY . . . . . 0.475 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 124.04 105.85 1.69 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -45.9 -39.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.438 0.728 . . . . 0.0 109.265 -179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -62.74 -40.35 96.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 59' ' ' GLN . 15.1 mmtt -58.83 -54.4 47.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.05 -42.58 8.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.66 -37.15 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.1 OUTLIER -61.58 -42.06 98.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 110.195 -179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 6.7 mt -59.62 -55.3 36.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.891 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' ILE . . . . . 0.47 ' CD1' ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -50.96 -49.14 28.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.321 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -50.36 -38.22 41.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.301 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 7.2 t0 -71.16 -67.24 0.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 mtpt 164.44 41.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' VAL . . . . . 0.425 ' O ' ' O ' ' A' ' 66' ' ' ASP . 20.1 t -104.21 113.51 41.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' ASP . . . . . 0.425 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -49.94 -179.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.544 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -82.58 -38.58 23.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -75.3 -47.87 25.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.394 1.059 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -52.94 -39.65 63.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -45.51 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.3 -179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -65.05 -12.04 46.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 108.302 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -77.84 -47.93 17.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' LYS . . . . . 0.601 ' CD ' ' CE1' ' A' ' 52' ' ' PHE . 10.1 ttmm -50.3 -60.45 2.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.09 . . . . 0.0 109.22 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' ILE . . . . . 0.488 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.05 15.37 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' HIS . . . . . 0.488 ' C ' ' O ' ' A' ' 74' ' ' ILE . 1.3 m80 33.22 42.84 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' ALA . . . . . 0.432 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -80.05 1.87 26.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' CYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 40.7 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 108.351 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.4 mp0 60.16 47.04 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 0.738 . . . . 0.0 110.258 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.444 ' O ' ' CD2' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -82.81 -63.11 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.444 ' CD2' ' O ' ' A' ' 3' ' ' ILE . 0.6 OUTLIER -147.97 46.77 1.08 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' CYS . 8.5 m -67.76 -55.37 13.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 108.265 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.416 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.6 OUTLIER -39.46 -31.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.434 ' N ' ' C ' ' A' ' 5' ' ' CYS . 2.3 tt -71.98 -54.72 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.77 -79.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 108.284 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.473 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 54.9 p -40.56 -25.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.439 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.66 -39.21 30.09 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.515 1.135 . . . . 0.0 110.993 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.656 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.04 -38.55 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 0.745 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 39.7 mm -50.59 -54.07 10.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -53.96 -33.58 57.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.569 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.46 -29.73 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.412 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 21.3 mt -67.4 -22.84 65.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -73.51 -24.03 60.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.575 1.172 . . . . 0.0 110.313 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -118.26 -6.21 10.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.569 ' N ' ' O ' ' A' ' 14' ' ' THR . 9.5 tp -52.72 -87.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.501 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -118.68 -59.71 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.232 -179.897 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.501 ' C ' ' O ' ' A' ' 19' ' ' LEU . 13.5 t 30.18 42.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.353 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.5 t -176.6 -45.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.457 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.414 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.0 OUTLIER -58.91 -60.87 3.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.295 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.639 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -171.76 -37.39 0.03 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.639 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 95.47 16.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -84.35 -40.23 18.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.534 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -65.46 -14.06 60.13 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.547 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -66.01 -52.73 45.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.263 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.547 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -71.52 -17.41 62.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.381 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.07 -36.36 40.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.62 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -89.26 -32.07 17.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.966 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.483 ' CD1' ' O ' ' A' ' 27' ' ' VAL . 3.2 mt -68.5 -27.93 38.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.495 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -70.63 -51.07 30.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.0 t -55.15 -41.1 71.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.62 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mt -71.94 -54.3 10.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 2.5 t -61.52 -16.29 46.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 108.244 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.495 ' N ' ' O ' ' A' ' 32' ' ' SER . 20.7 t-20 -81.14 51.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.74 38.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -107.26 -88.76 0.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 42.75 50.89 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -172.07 -139.82 2.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.53 1.144 . . . . 0.0 111.037 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.47 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.5 t80 -57.63 -28.59 63.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 0.0 110.975 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.569 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.41 -9.67 11.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 1.074 . . . . 0.0 109.277 -179.901 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.68 -62.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 8.6 t -64.7 -26.1 68.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.375 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.569 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.8 OUTLIER -67.89 -40.08 83.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.254 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.413 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.9 t -65.98 -58.17 6.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.282 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 1.3 m -60.12 -14.38 16.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.421 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.24 -52.61 38.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.495 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.5 t -58.8 -46.69 90.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.5 -48.56 80.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -58.94 -35.53 73.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.341 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 66.7 t80 -76.72 -54.6 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 111.046 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.495 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 125.6 104.68 1.47 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.443 1.09 . . . . 0.0 111.039 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -47.55 -39.21 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 0.0 109.315 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.33 -33.49 75.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 18.8 mmtt -62.31 -54.57 38.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.486 ' CD2' ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -47.12 -39.92 14.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 53.2 mt -72.36 -32.01 40.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.391 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 56' ' ' LYS . 2.4 mt-30 -65.43 -43.71 89.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.295 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.495 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 12.4 mt -56.35 -49.51 74.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.412 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -53.53 -49.32 55.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.412 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 0.9 OUTLIER -46.47 -36.84 7.03 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.517 1.136 . . . . 0.0 110.246 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -74.58 -70.85 0.38 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 171.55 40.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.148 . . . . 0.0 109.245 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.444 ' O ' ' O ' ' A' ' 66' ' ' ASP . 22.0 t -105.81 108.36 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.9 OUTLIER -50.3 -177.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.429 1.081 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -80.27 -22.23 41.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.405 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t-20 -82.65 -58.8 2.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.86 -33.81 18.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.495 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.3 OUTLIER -74.39 -34.37 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.45 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.5 t -75.06 -66.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 108.258 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -41.2 -29.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.256 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.422 ' N ' ' C ' ' A' ' 71' ' ' CYS . 6.9 tmtt? -51.06 -71.1 0.07 Allowed 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -66.45 1.15 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.546 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.0 OUTLIER 69.13 81.97 0.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.653 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.45 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -128.33 5.93 5.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.588 1.18 . . . . 0.0 109.251 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.551 0 O-C-N 124.502 1.126 . . . . 0.0 108.364 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -137.89 73.5 1.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 0.765 . . . . 0.0 110.309 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 1.7 mt -40.14 -66.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.625 1.203 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -135.48 30.51 3.2 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.568 ' N ' ' O ' ' A' ' 77' ' ' CYS . 3.3 t -70.1 -63.41 1.09 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.123 . . . . 0.0 108.306 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -61.35 -21.77 64.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -70.13 -53.38 17.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.35 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.565 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -68.12 -76.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 108.29 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.42 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 57.7 p -40.06 -25.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.477 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.48 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -79.7 -40.36 15.18 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.674 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.96 -33.68 59.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 109.274 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 44.3 mm -57.63 -58.23 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.8 m-20 -54.13 -41.53 68.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.92 -1.66 26.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.926 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.588 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 0.9 OUTLIER -96.15 -30.84 13.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.67 -19.79 42.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 0.0 110.325 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 66.4 t30 -110.82 -1.11 16.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 1.9 tp -49.14 -89.6 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.697 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -100.2 -47.42 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.5 t 42.62 22.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.403 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER 165.12 -41.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.425 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -25.59 31.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.405 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . 140.73 114.12 1.09 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.963 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -67.29 -9.04 36.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 0.746 . . . . 0.0 109.31 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.407 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 6.2 m-20 -79.21 -34.45 42.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.481 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.79 -19.79 65.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.558 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -62.11 -52.75 56.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.558 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 2.3 pttm -59.77 -14.85 16.41 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -76.82 -34.1 57.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.588 ' CE1' ' CD1' ' A' ' 15' ' ' LEU . 0.7 OUTLIER -85.4 -30.29 23.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.11 . . . . 0.0 110.992 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.451 ' O ' ' C ' ' A' ' 32' ' ' SER . 5.1 mt -63.79 -67.46 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.451 ' C ' ' O ' ' A' ' 31' ' ' ILE . 21.5 m -35.42 -35.83 0.06 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 31' ' ' ILE . 0.1 OUTLIER -59.67 -60.69 3.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.2 mp -67.63 -39.59 84.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.354 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -63.27 -26.14 68.64 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' ASN . 30.6 t30 -77.62 54.34 1.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 33.6 tttp -159.34 41.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -132.33 -98.8 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.4 m 60.4 55.03 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.014 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . 175.48 -93.46 0.09 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.019 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.404 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.3 t80 -76.48 -42.07 44.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 0.713 . . . . 0.0 110.928 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.608 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -88.33 -12.22 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.454 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.57 -58.99 0.69 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 4.7 t -67.94 -25.39 65.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 110.413 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.608 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.8 mt -68.95 -38.19 79.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.224 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.416 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.8 t -68.69 -59.06 3.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 108.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 m -57.76 -16.81 12.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 0.0 110.418 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.46 -56.9 8.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.522 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.2 t -52.77 -45.83 50.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -179.912 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.85 -51.54 69.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -57.74 -32.6 67.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -79.01 -53.16 7.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.522 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 121.42 104.92 1.92 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.6 -37.87 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 0.766 . . . . 0.0 109.301 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.07 -36.92 85.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 109.362 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 59' ' ' GLN . 16.9 mmtt -60.89 -54.64 42.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.66 -45.45 14.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 45.7 mm -64.28 -34.05 66.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.469 ' N ' ' O ' ' A' ' 56' ' ' LYS . 39.3 tt0 -64.62 -54.49 31.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.563 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 14.1 mt -45.57 -41.32 9.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -68.64 -37.35 77.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 59' ' ' GLN . 1.6 mm-40 -54.67 -47.09 74.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.525 ' OD2' ' CG2' ' A' ' 65' ' ' VAL . 0.2 OUTLIER -70.53 -63.34 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.5 OUTLIER 162.34 68.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.525 ' CG2' ' OD2' ' A' ' 63' ' ' ASP . 22.6 t -129.84 106.41 13.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.358 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -47.93 178.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.42 -28.6 52.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -82.55 -40.93 20.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -63.77 -36.13 82.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.563 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.3 OUTLIER -73.73 -45.85 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.28 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.467 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.7 t -60.26 -43.59 96.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -48.66 -48.58 39.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -43.18 -65.97 0.43 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.478 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -80.09 19.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.478 ' C ' ' O ' ' A' ' 74' ' ' ILE . 0.8 OUTLIER 33.57 52.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.586 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.467 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -97.87 31.41 2.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.568 ' O ' ' N ' ' A' ' 5' ' ' CYS . 38.3 t . . . . . 0 C--N 1.325 -0.486 1 CA-C-O 130.47 4.938 . . . . 0.0 108.363 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.506 ' O ' ' CB ' ' A' ' 2' ' ' GLU . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.067 -0.813 . . . . 0.0 111.067 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.506 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 7.4 tt0 86.26 -4.6 0.76 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.483 0.755 . . . . 0.0 110.323 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.529 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 0.5 OUTLIER -73.13 -37.9 53.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.417 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -174.25 61.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.454 ' C ' ' N ' ' A' ' 7' ' ' LEU . 6.1 m -47.5 -46.03 26.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 108.344 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 59.0 t30 -41.76 -27.92 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.9 tp -64.71 -87.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.588 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.82 -74.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 108.336 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.48 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 30.4 p -38.49 -28.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -74.43 -41.17 37.78 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.659 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -74.57 -39.44 62.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 0.81 . . . . 0.0 109.283 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 50.6 mm -49.56 -52.44 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -54.69 -34.16 61.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.536 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -69.18 -32.01 71.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 110.434 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 15.2 mt -65.94 -21.3 66.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.359 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -68.48 -29.06 67.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.361 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -114.83 -14.32 11.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.286 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.536 ' N ' ' O ' ' A' ' 14' ' ' THR . 7.0 tp -46.73 -82.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.515 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -105.31 -37.55 6.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.521 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.8 t 44.35 52.13 7.4 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.519 1.137 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.521 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.9 m 84.63 113.6 0.05 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 110.395 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mtmt 171.12 -69.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.445 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -129.33 -50.74 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.445 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 79.71 3.38 2.13 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 0.789 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 69.3 m-20 -85.9 -35.15 20.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.1 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.532 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.53 -13.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.557 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -72.1 -53.63 19.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.557 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 9.0 pttt -72.29 -15.8 61.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.379 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -83.26 -31.21 27.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.643 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -94.12 -25.94 16.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.488 ' CD1' ' O ' ' A' ' 27' ' ' VAL . 4.1 mt -75.53 -30.04 21.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.502 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -75.32 -46.83 30.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.936 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.14 -36.04 72.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.1 . . . . 0.0 109.92 -179.872 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.643 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 13.7 mt -81.38 -45.52 15.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.415 ' O ' ' N ' ' A' ' 37' ' ' LYS . 5.9 t -71.86 -6.85 44.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 108.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.6 t30 -72.24 56.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.257 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 35' ' ' CYS . 1.7 mmtp -170.65 36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.235 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -111.21 -89.35 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 38' ' ' ALA . 2.5 m 37.32 42.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.402 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -166.24 -121.56 0.57 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.529 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 2.4 t80 -61.93 -33.3 74.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.767 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.594 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -86.41 -13.92 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.282 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.19 -62.1 0.46 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.7 t -63.77 -26.74 68.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.399 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.594 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.9 mt -69.01 -42.92 75.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.449 ' N ' ' O ' ' A' ' 42' ' ' ILE . 2.2 t -67.81 -59.02 3.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 108.304 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.0 m -57.15 -17.77 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.3 mmpp? -65.52 -59.1 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.324 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.483 ' O ' ' N ' ' A' ' 53' ' ' GLY . 6.0 t -49.26 -39.14 12.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.4 mt -64.77 -62.4 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.24 -35.06 7.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 69.4 t80 -77.85 -55.72 5.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.483 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 121.99 103.28 1.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.442 1.089 . . . . 0.0 110.973 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -45.0 -38.23 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.773 . . . . 0.0 109.251 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -42.52 98.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.317 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.9 mmtt -57.31 -53.53 57.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.2 -44.1 7.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.5 mp -67.85 -40.64 83.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.5 mm-40 -56.26 -41.46 75.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 6.9 mt -60.5 -57.69 11.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.333 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -49.09 -49.38 16.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.57 1.169 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.431 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -49.21 -37.59 23.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.515 ' O ' ' CE ' ' A' ' 64' ' ' LYS . 1.0 OUTLIER -73.23 -66.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.515 ' CE ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 166.92 42.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.434 ' O ' ' O ' ' A' ' 66' ' ' ASP . 14.3 t -109.13 107.94 24.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.235 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.434 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.7 m-20 -50.37 -177.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.887 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -81.47 -31.47 32.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -77.06 -55.34 5.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.391 1.057 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.45 -38.21 28.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -71.92 -48.51 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.439 ' SG ' ' C ' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -59.64 -19.04 46.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.261 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.87 -44.23 56.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.285 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.8 tmtm? -52.36 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -65.31 -4.35 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.1 . . . . 0.0 109.343 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.565 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 14.6 t60 56.3 36.05 26.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.65 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.735 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -92.04 18.67 7.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.735 ' O ' ' O ' ' A' ' 76' ' ' ALA . 6.1 t . . . . . 0 C--N 1.325 -0.473 1 CA-C-O 130.489 4.947 . . . . 0.0 108.242 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 N-CA-C 111.044 -0.822 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.4 pm0 -166.43 85.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 0.759 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.678 ' CD1' ' CZ ' ' A' ' 41' ' ' PHE . 72.1 mt -44.83 -70.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -130.77 21.72 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.156 . . . . 0.0 109.325 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.458 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -65.78 -71.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.3 t30 -40.62 -28.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.458 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.3 OUTLIER -67.14 -66.93 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.1 p -53.59 -57.16 11.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.589 1.181 . . . . 0.0 108.382 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 37.4 p -51.04 -24.24 3.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.422 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -79.18 -32.82 37.9 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 0.0 110.949 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.64 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.82 -42.75 17.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 0.741 . . . . 0.0 109.376 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 41.9 mm -48.68 -53.4 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -54.86 -33.96 62.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.43 -20.39 60.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.345 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.453 ' CD1' ' CD1' ' A' ' 11' ' ' LEU . 29.2 mt -75.11 -24.99 58.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -74.54 -21.35 59.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.9 t30 -119.36 -3.43 10.49 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' THR . 1.4 tp -51.57 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.656 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.27 -37.21 9.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.405 1.066 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.592 ' O ' ' CB ' ' A' ' 21' ' ' THR . 2.7 t 46.28 66.66 0.91 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.525 1.14 . . . . 0.0 110.388 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.592 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.69 -21.73 0.14 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.1 tmtt? -62.83 -23.11 67.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.455 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . 153.45 93.81 0.1 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.434 1.084 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -66.18 -13.06 59.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 0.752 . . . . 0.0 109.248 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -77.35 -31.21 54.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -15.71 61.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.322 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.548 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.9 -52.77 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.31 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -60.03 -18.84 49.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -73.37 -34.22 65.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.546 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.1 OUTLIER -88.18 -32.7 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.505 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 1.9 mt -64.7 -25.15 37.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.589 1.181 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -72.43 -57.67 3.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.3 -28.48 63.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.112 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -78.53 -53.75 6.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -68.21 -9.53 47.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 108.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.423 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.9 t-20 -79.41 52.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.33 65.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -144.94 -88.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.89 56.19 2.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.397 1.06 . . . . 0.0 110.042 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -162.8 -111.27 0.26 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.678 ' CZ ' ' CD1' ' A' ' 3' ' ' ILE . 1.7 t80 -79.62 -36.48 37.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.566 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.89 -9.58 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.442 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.11 -60.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.215 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' THR . . . . . 0.458 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.3 p -65.36 -26.74 68.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.417 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.566 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.8 OUTLIER -66.6 -37.36 84.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 7.1 t -68.48 -57.5 5.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 108.296 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.3 m -48.31 -22.98 0.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 110.458 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.458 ' CG ' ' O ' ' A' ' 44' ' ' THR . 4.1 mmtt -68.15 -55.08 13.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.491 ' O ' ' N ' ' A' ' 53' ' ' GLY . 68.8 t -54.26 -51.59 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.244 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -57.13 -54.28 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -51.31 -37.32 46.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 68.2 t80 -76.66 -59.2 2.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.584 1.178 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.491 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 128.4 104.28 1.19 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.506 1.129 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.505 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.87 -40.51 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 0.811 . . . . 0.0 109.295 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.29 -31.23 70.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 13.4 mmtt -62.21 -52.6 63.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.486 ' CD1' ' CG2' ' A' ' 70' ' ' ILE . 10.4 mt -52.28 -40.56 61.94 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 21.6 mm -60.15 -40.94 84.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -60.81 -22.52 64.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.349 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.507 ' O ' ' CG ' ' A' ' 63' ' ' ASP . 33.9 mt -75.48 -58.56 3.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.234 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.423 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.82 -36.35 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -50.77 -55.44 16.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 110.268 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.542 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -64.73 -60.54 2.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.3 OUTLIER 159.91 81.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.422 ' O ' ' O ' ' A' ' 66' ' ' ASP . 12.9 t -138.99 95.3 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.422 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.9 m-20 -50.23 -178.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.577 1.173 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.18 -47.72 78.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t30 -60.64 -57.69 11.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.379 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.05 -32.03 3.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.486 ' CG2' ' CD1' ' A' ' 57' ' ' LEU . 14.4 mm -76.54 -35.51 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.491 ' N ' ' O ' ' A' ' 68' ' ' ASN . 0.5 OUTLIER -86.93 6.63 31.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 108.344 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.92 -51.67 4.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.6 ttmm -51.3 -69.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -61.93 -7.04 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.503 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 7.9 t60 50.46 51.79 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.572 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.473 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -87.11 14.92 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 1 CA-C-O 130.456 4.931 . . . . 0.0 108.326 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.044 -0.822 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 40.2 mt-10 60.88 89.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 0.0 110.264 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 14.5 mt -44.81 -47.55 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -171.14 33.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 50.5 m -73.47 -61.72 1.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 108.331 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.7 m-20 -53.47 -21.06 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -70.18 -46.53 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.333 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.564 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -82.67 -76.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.415 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 71.4 p -38.7 -27.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.478 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -77.55 -42.26 18.24 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.675 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -72.83 -32.82 65.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 0.751 . . . . 0.0 109.307 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 24.6 mm -57.53 -53.62 41.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -55.87 -40.71 73.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -71.22 -17.75 62.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.435 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.443 ' CD2' ' CD1' ' A' ' 11' ' ' LEU . 1.0 OUTLIER -80.11 -21.29 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -66.6 -27.12 67.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.452 ' O ' ' C ' ' A' ' 18' ' ' LEU . 4.8 t-20 -112.79 -17.81 12.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.576 ' CD2' ' CD1' ' A' ' 19' ' ' LEU . 4.7 tp -36.26 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.576 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -107.54 -36.91 6.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.165 . . . . 0.0 109.327 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.508 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.0 t 40.65 62.72 1.31 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.333 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.564 ' O ' ' CB ' ' A' ' 22' ' ' LYS . 2.3 m 83.27 111.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.457 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 21' ' ' THR . 2.1 mttt 158.76 -53.22 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.518 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . -172.1 96.63 0.11 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.541 1.15 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -74.16 14.38 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 0.738 . . . . 0.0 109.259 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 36.2 m-20 -92.78 -30.92 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -76.92 -13.47 59.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.542 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -69.62 -52.29 33.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.542 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.85 -17.2 55.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.33 -32.81 55.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.63 ' CE2' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -89.32 -31.78 17.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.404 ' CD1' ' O ' ' A' ' 27' ' ' VAL . 2.3 mt -67.25 -28.12 41.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -74.46 -52.51 11.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 66.3 m -58.05 -31.13 66.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.63 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 3.2 mp -79.62 -50.56 10.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 1.2 t -70.93 -6.56 39.49 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 1.082 . . . . 0.0 108.305 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 29.6 t30 -74.03 55.1 0.55 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.25 40.33 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -110.09 -91.07 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER 38.76 43.66 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.045 -179.925 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -156.74 -138.55 2.55 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.508 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.6 t80 -57.43 -30.91 65.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.427 0.722 . . . . 0.0 111.012 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.571 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.46 -10.5 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.52 -60.6 0.68 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.8 p -65.66 -24.86 67.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.367 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.571 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.4 mt -69.27 -38.91 78.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 5.1 t -69.46 -61.47 1.77 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.81 -20.9 2.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.377 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -65.58 -58.43 5.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.14 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.502 ' O ' ' N ' ' A' ' 53' ' ' GLY . 53.4 t -50.64 -39.22 17.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -64.7 -62.15 1.75 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.52 -25.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.255 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 74.3 t80 -89.28 -63.42 1.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.405 1.066 . . . . 0.0 110.991 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.502 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 134.75 102.24 0.72 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -48.09 -39.88 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -63.23 -33.56 75.75 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' GLY . 3.0 mttp -66.1 -58.86 4.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.552 ' CD2' ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -42.87 -40.27 2.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 34.6 mt -68.57 -59.93 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.8 tt0 -45.36 -40.22 7.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.214 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 3.5 mt -54.61 -51.29 65.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 -179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.12 -48.76 12.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -53.59 -35.53 60.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.505 1.128 . . . . 0.0 110.319 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.407 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 5.2 t0 -70.8 -69.07 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.407 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.9 OUTLIER 170.56 41.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.471 ' O ' ' O ' ' A' ' 66' ' ' ASP . 2.3 t -117.97 104.79 16.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.471 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.4 m-20 -48.6 -179.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -81.13 -22.73 38.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -89.43 -48.22 7.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -56.67 -33.75 66.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.552 ' CG2' ' CD2' ' A' ' 57' ' ' LEU . 0.1 OUTLIER -77.69 -36.69 23.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.457 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -77.83 -1.84 33.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 0.0 108.298 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.05 -40.83 10.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -53.02 -55.54 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.418 1.074 . . . . 0.0 109.23 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -76.17 5.87 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.521 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 40.4 t60 52.53 41.11 30.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.457 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -88.36 43.37 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.425 1.078 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 33.2 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 108.277 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.047 -0.821 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -146.58 56.53 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 0.765 . . . . 0.0 110.321 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.702 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 57.8 mt -41.03 -70.91 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -132.68 25.97 4.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 109.215 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 8' ' ' CYS . 0.8 OUTLIER -62.98 -73.42 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.427 1.079 . . . . 0.0 108.279 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -39.63 -32.33 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.16 . . . . 0.0 109.265 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 5' ' ' CYS . 6.3 mp -71.41 -53.35 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -66.4 -78.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.485 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 43.4 p -40.36 -25.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 0.0 110.426 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.66 -39.95 33.18 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 0.0 111.069 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.654 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -80.85 -30.64 35.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 0.789 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 38.1 mm -59.89 -58.32 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -54.16 -46.16 72.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -68.27 -11.88 60.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.361 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.446 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 0.9 OUTLIER -83.21 -27.62 29.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.55 -25.45 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.263 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -103.99 -4.21 23.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 7.1 tp -46.01 -88.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.57 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -109.4 -54.16 2.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.57 ' C ' ' O ' ' A' ' 19' ' ' LEU . 1.3 m 24.54 51.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.509 1.131 . . . . 0.0 110.43 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.493 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 0.5 OUTLIER 179.48 -52.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.493 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.7 OUTLIER -71.79 -76.1 0.12 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.573 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -143.32 -100.17 0.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.034 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.573 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 158.01 -26.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 0.804 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -52.55 -27.82 18.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.569 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -72.09 -16.22 62.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.284 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.527 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -63.71 -51.63 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.527 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -63.41 -19.12 64.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -76.7 -31.4 57.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.135 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.685 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.3 t80 -91.03 -25.22 19.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 24.3 mt -74.13 -25.42 19.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.488 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.12 -47.91 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 110.022 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -58.19 -33.84 69.71 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.685 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 0.3 OUTLIER -80.52 -48.84 12.18 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.428 ' O ' ' N ' ' A' ' 37' ' ' LYS . 1.9 t -70.54 -7.1 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.243 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.488 ' N ' ' O ' ' A' ' 32' ' ' SER . 31.7 t30 -71.59 55.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -174.32 39.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -103.84 -97.29 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.7 m 40.24 42.52 1.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -160.65 -138.85 2.53 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.702 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 1.7 t80 -55.82 -29.35 59.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 111.051 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.602 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.04 -11.62 10.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.3 -59.95 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 77.8 p -65.82 -26.49 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.609 1.193 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.602 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.7 OUTLIER -67.88 -44.72 76.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.414 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -60.6 -55.2 36.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 108.299 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.9 m -62.87 -11.21 16.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.135 . . . . 0.0 110.43 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -48.39 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.463 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.4 t -63.91 -47.57 90.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.09 -50.59 72.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -58.7 -43.53 90.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 63.8 t80 -66.39 -50.66 62.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 119.57 104.7 2.09 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.449 1.093 . . . . 0.0 110.928 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.21 -39.73 3.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -62.34 -38.96 91.49 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.6 mmpt? -60.19 -55.45 33.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.393 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.68 -42.93 7.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.249 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.2 mm -68.66 -38.61 79.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -59.58 -42.33 92.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.248 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 5.9 mt -60.0 -56.28 23.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -50.99 -45.57 29.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -55.18 -39.85 70.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.557 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 13.6 t0 -69.58 -62.45 1.38 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.557 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.2 OUTLIER 159.69 44.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.418 ' O ' ' O ' ' A' ' 66' ' ' ASP . 21.9 t -109.11 109.56 28.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.364 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.418 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.92 -179.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.292 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -80.41 -30.39 37.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.356 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.05 -51.51 9.47 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -52.58 -36.04 55.18 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.25 -46.74 43.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.473 ' O ' ' N ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -63.07 -14.02 43.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 108.251 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -79.86 -42.77 23.55 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 2.7 tmtt? -49.82 -69.97 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -61.88 -7.47 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 109.262 -179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . . . . . . . . . 52.6 t60 65.3 83.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.611 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 71' ' ' CYS . . . -142.11 72.25 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.4 1.063 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.2 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 108.316 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -153.65 43.3 0.57 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 0.725 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.1 mm -58.47 -81.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.317 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 5.1 mp -126.56 45.78 2.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.61 1.194 . . . . 0.0 109.303 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.512 ' O ' ' CG2' ' A' ' 9' ' ' THR . 0.1 OUTLIER -67.08 -65.95 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.377 1.048 . . . . 0.0 108.309 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -55.66 -19.11 9.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.71 -79.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.506 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.0 p -48.28 -66.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 108.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.512 ' CG2' ' O ' ' A' ' 5' ' ' CYS . 14.8 t -43.54 -24.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.437 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -75.25 -38.69 38.68 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.662 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.19 -36.11 27.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 30.8 mm -50.53 -50.05 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.25 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 18.5 m-20 -52.77 -35.66 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -70.17 -28.83 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 31.1 mt -67.61 -22.47 65.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -74.36 -23.88 59.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.245 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -116.43 -7.91 11.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.527 ' N ' ' O ' ' A' ' 14' ' ' THR . 8.9 tp -53.06 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.487 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -113.93 -57.62 2.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.487 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.2 t 31.63 39.49 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.469 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -178.52 -38.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.409 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.44 -62.97 1.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.637 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -177.13 -32.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.637 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 95.39 21.65 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -90.58 -42.73 10.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.381 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.443 ' CG ' ' CD2' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.1 -15.37 59.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.23 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.545 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.39 -52.73 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 109.353 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.545 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -67.92 -14.24 62.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -82.11 -36.77 27.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.593 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.4 OUTLIER -90.76 -24.13 20.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 111.044 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.529 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 60.7 mt -73.92 -33.31 36.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -74.36 -48.71 26.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.612 1.195 . . . . 0.0 110.052 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.78 -32.85 69.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.996 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.593 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -81.06 -49.25 11.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.414 ' O ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -70.61 -5.93 32.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 108.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 33.6 t-20 -72.19 54.92 0.31 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.414 ' N ' ' O ' ' A' ' 35' ' ' CYS . 13.0 tttt -174.71 39.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -105.64 -91.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 40.12 45.11 1.63 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.423 1.077 . . . . 0.0 109.996 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -154.9 -142.03 3.36 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.0 t80 -57.06 -30.28 64.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 0.756 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.583 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.75 -11.63 11.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.579 1.174 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.25 -58.84 0.79 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' THR . . . . . 0.436 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 5.7 m -67.14 -25.89 66.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.435 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 42' ' ' ILE . 3.7 mt -67.91 -38.63 83.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.916 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.6 t -70.7 -60.92 1.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.309 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 87.1 m -53.47 -18.92 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.396 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.436 ' CG ' ' O ' ' A' ' 44' ' ' THR . 6.3 mmtp -65.89 -59.29 4.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.53 ' O ' ' N ' ' A' ' 53' ' ' GLY . 57.6 t -50.97 -41.81 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.44 -58.79 6.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 32.9 t70 -47.46 -37.61 12.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.575 ' CZ ' ' CE ' ' A' ' 73' ' ' LYS . 60.4 t80 -78.75 -53.71 6.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.953 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 117.09 105.78 2.39 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.529 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.24 -37.69 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.363 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -63.49 -35.86 81.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.3 OUTLIER -60.27 -57.28 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.24 -179.899 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.473 ' CD1' ' CG2' ' A' ' 70' ' ' ILE . 11.2 mt -51.59 -40.77 60.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 51.5 mt -60.04 -43.04 91.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -58.83 -20.83 54.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.487 ' O ' ' CG ' ' A' ' 63' ' ' ASP . 21.7 mt -77.17 -59.76 2.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.432 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.1 OUTLIER -38.38 -31.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.348 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 60' ' ' LEU . 1.2 mm-40 -54.19 -50.91 65.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -70.06 -61.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.549 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 16.3 mttt 160.02 81.08 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 0.0 109.229 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.419 ' O ' ' O ' ' A' ' 66' ' ' ASP . 6.0 t -136.05 102.47 3.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 0.0 109.281 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.419 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.51 177.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -70.44 -45.59 65.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.492 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.9 t-20 -62.44 -57.19 12.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.12 -33.39 8.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.317 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.473 ' CG2' ' CD1' ' A' ' 57' ' ' LEU . 8.8 mm -72.4 -32.85 43.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.509 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.9 t -84.61 -2.92 58.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 108.327 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.07 -45.09 13.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.575 ' CE ' ' CZ ' ' A' ' 52' ' ' PHE . 7.8 ttmm -54.58 -57.65 10.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.429 ' CD1' ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -79.54 8.96 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.544 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 6.5 t60 38.41 45.6 0.85 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 109.567 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.509 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -89.43 27.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 18.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.34 179.96 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -171.93 64.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 0.773 . . . . 0.0 110.346 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.434 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 62.1 mt -49.64 -62.57 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 7.7 tp -152.66 43.88 0.67 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 5.5 t -89.6 -68.74 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.085 . . . . 0.0 108.328 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -57.06 -27.01 61.32 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 0.0 109.295 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -73.03 -49.7 27.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.58 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -65.4 -82.75 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.359 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.538 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 1.8 m -38.75 -28.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.59 -40.83 52.87 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.606 1.192 . . . . 0.0 111.021 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.665 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -77.18 -34.62 56.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.482 0.754 . . . . 0.0 109.34 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 44.3 mm -50.19 -52.7 13.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.1 m-20 -58.05 -33.31 68.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.76 -25.24 63.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.37 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 75.1 mt -68.98 -32.11 71.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -72.13 -23.25 61.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 1.078 . . . . 0.0 110.248 -179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -110.78 -5.22 15.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.523 ' N ' ' O ' ' A' ' 14' ' ' THR . 0.8 OUTLIER -57.06 -88.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.239 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.672 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -99.09 -47.7 5.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.535 ' O ' ' CB ' ' A' ' 21' ' ' THR . 4.7 t 41.12 24.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.47 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.535 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER 163.78 -42.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.412 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 11.1 mptt -53.79 -29.71 41.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 143.34 110.72 0.76 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -61.49 -14.68 31.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -73.75 -36.2 65.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.425 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -17.12 64.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.369 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.548 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.04 -52.75 49.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -57.78 -19.32 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.28 -36.16 66.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.603 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.0 OUTLIER -86.49 -29.31 22.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 111.008 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 63.4 mt -68.66 -33.42 59.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -74.3 -41.75 60.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 109.958 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.11 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 0.0 110.009 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.566 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 2.4 mp -79.05 -49.51 12.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.68 -26.39 67.01 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 13.4 t-20 -43.69 -27.48 0.32 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.431 ' N ' ' C ' ' A' ' 35' ' ' CYS . 19.3 mttt -83.91 49.04 1.54 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -117.56 -97.92 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 38.08 40.88 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 110.025 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -152.37 -131.49 1.7 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 111.029 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.463 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.2 t80 -63.45 -30.88 71.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.795 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.603 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.38 -11.18 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.3 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.457 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.32 -59.83 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.5 p -66.47 -26.86 67.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.448 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -67.05 -39.82 86.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -67.16 -50.54 60.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 108.291 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -53.35 -27.32 22.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.38 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.427 ' O ' ' N ' ' A' ' 51' ' ' ASP . 2.6 mmtt -62.35 -59.52 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.4 t -43.88 -39.47 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.317 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.09 -44.41 84.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 48' ' ' LYS . 0.2 OUTLIER -62.21 -37.04 83.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.428 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 55.6 t80 -75.72 -50.94 13.85 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.483 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 118.26 105.9 2.28 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.8 -38.53 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 0.0 109.353 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.59 -35.73 80.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.394 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.483 ' N ' ' O ' ' A' ' 53' ' ' GLY . 7.2 mttt -61.69 -58.7 7.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -41.45 -41.17 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 9.7 mm -70.01 -51.95 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.37 179.892 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.73 -41.04 14.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 14.9 mt -61.41 -59.64 4.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -48.05 -44.82 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.367 179.901 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -54.28 -38.69 66.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.291 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.578 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.6 OUTLIER -74.08 -63.76 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.578 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 ttmt 157.48 64.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.427 ' O ' ' O ' ' A' ' 66' ' ' ASP . 25.7 t -122.89 115.06 44.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.361 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.427 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.04 178.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.538 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -82.62 -35.6 26.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -74.07 -50.8 18.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -51.53 -44.89 62.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -66.47 -35.35 74.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.916 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -83.72 5.6 24.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.57 1.168 . . . . 0.0 108.252 -179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -90.48 -43.45 10.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.585 ' CG ' ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -57.14 -58.74 6.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.585 ' N ' ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -80.35 10.58 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.305 -179.933 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.504 ' C ' ' O ' ' A' ' 74' ' ' ILE . 2.3 m-70 32.17 50.13 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.566 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -85.79 8.12 21.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 37.4 t . . . . . 0 C--N 1.325 -0.472 1 CA-C-O 130.44 4.924 . . . . 0.0 108.32 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 78.54 40.15 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.573 0.807 . . . . 0.0 110.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.559 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 1.0 OUTLIER -60.73 -66.18 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.503 1.127 . . . . 0.0 109.199 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.436 ' O ' ' CB ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -149.92 48.1 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.442 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -48.76 -46.41 41.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.273 179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.4 t30 -45.2 -24.73 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.442 ' N ' ' C ' ' A' ' 5' ' ' CYS . 5.8 tt -64.35 -72.9 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.406 ' C ' ' N ' ' A' ' 10' ' ' GLY . 18.3 p -48.86 -56.5 8.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.44 ' OG1' ' O ' ' A' ' 5' ' ' CYS . 7.1 p -51.25 -18.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.447 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -81.62 -36.53 19.48 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.447 1.092 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.668 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.66 -32.77 23.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.232 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 33.9 mm -58.35 -57.21 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.367 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 6.7 m-80 -54.37 -46.26 72.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -70.49 -5.62 30.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.538 1.148 . . . . 0.0 110.377 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.404 ' CD2' ' CG2' ' A' ' 27' ' ' VAL . 1.0 OUTLIER -90.77 -27.52 18.85 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.37 -25.38 65.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -103.2 -3.84 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.6 tp -50.02 -90.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.46 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -109.54 -55.83 2.38 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.46 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.8 t 34.04 37.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.364 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.69 -40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.352 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.13 -58.54 8.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.579 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . 176.48 -30.32 0.08 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.579 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 89.32 27.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 0.788 . . . . 0.0 109.335 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -98.08 -36.33 10.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.587 1.18 . . . . 0.0 109.322 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.95 -14.38 62.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.324 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.54 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 2.3 p -67.04 -53.09 36.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.54 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -65.6 -12.88 57.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -82.98 -37.38 24.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.552 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.0 OUTLIER -86.02 -29.6 23.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 0.0 111.055 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 49.4 mt -69.05 -34.41 63.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.343 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 22.1 m -75.87 -34.13 60.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 109.973 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.64 -38.2 80.3 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.583 1.177 . . . . 0.0 109.994 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.552 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 9.6 mt -80.43 -44.93 18.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 37' ' ' LYS . 4.5 t -69.96 -25.96 63.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.1 . . . . 0.0 108.283 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.9 t30 -41.57 -28.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 35' ' ' CYS . 11.1 pttp -86.17 48.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.2 -104.65 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 19.4 t 41.34 48.89 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.039 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -159.67 -113.57 0.34 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.549 1.156 . . . . 0.0 111.054 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.559 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 1.7 t80 -77.89 -33.65 51.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 111.029 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.608 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.05 -11.18 10.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.449 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.92 -60.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.32 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.0 p -65.77 -27.18 68.1 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.491 1.12 . . . . 0.0 110.411 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.608 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.9 OUTLIER -67.14 -40.28 86.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.411 ' N ' ' O ' ' A' ' 42' ' ' ILE . 2.3 t -67.97 -49.82 59.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.6 m -60.84 -19.78 60.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 110.457 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 11.7 mttp -68.06 -46.36 71.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 109.384 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 4.1 t -59.13 -42.49 86.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -65.6 -48.65 71.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.917 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -33.21 70.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 53.8 t80 -76.89 -56.9 4.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.99 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.48 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.12 104.24 1.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -44.49 -39.1 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -63.18 -40.92 98.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.461 1.101 . . . . 0.0 109.358 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.48 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.0 OUTLIER -55.33 -55.77 27.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -43.26 -46.65 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 7.7 mt -65.48 -38.66 82.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.593 1.183 . . . . 0.0 109.354 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -60.09 -41.45 92.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.592 1.182 . . . . 0.0 110.261 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.58 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 5.8 mt -61.42 -57.28 12.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.358 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -52.91 -43.82 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.31 -40.1 64.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.563 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 3.1 t0 -73.74 -64.48 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.594 ' CG ' ' O ' ' A' ' 64' ' ' LYS . 0.3 OUTLIER 159.45 58.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.444 ' O ' ' O ' ' A' ' 66' ' ' ASP . 21.5 t -117.36 111.4 34.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.444 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.5 178.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.11 -30.54 55.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -80.1 -52.03 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.1 -29.25 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.58 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.3 OUTLIER -81.5 -50.98 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.343 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.466 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.9 t -54.01 -54.62 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.57 1.169 . . . . 0.0 108.321 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.462 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -50.48 -41.72 53.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.497 ' C ' ' CD ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -45.9 -52.96 10.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.433 1.083 . . . . 0.0 109.248 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.497 ' N ' ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -90.91 23.4 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.231 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.582 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 11.9 t-160 40.18 38.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.595 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.466 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -81.12 3.31 23.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.413 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.512 1.132 . . . . 0.0 108.246 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.543 ' O ' ' CB ' ' A' ' 4' ' ' LEU . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.06 -0.816 . . . . 0.0 111.06 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.449 ' O ' ' C ' ' A' ' 3' ' ' ILE . 29.4 mt-10 -39.41 -75.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 0.801 . . . . 0.0 110.306 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.449 ' C ' ' O ' ' A' ' 2' ' ' GLU . 8.9 mm -36.56 -34.7 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.543 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 0.2 OUTLIER -60.78 -64.06 1.08 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -162.98 -40.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 108.276 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.451 ' C ' ' O ' ' A' ' 5' ' ' CYS . 1.5 t-20 -36.63 -33.37 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 5' ' ' CYS . 3.0 tm? -50.88 -73.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.533 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -87.74 -70.88 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 108.292 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.46 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 2.2 m -38.58 -29.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.416 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.52 -44.38 16.58 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.672 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -71.31 -32.53 68.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.413 0.714 . . . . 0.0 109.309 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 40.0 mm -55.99 -57.3 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.275 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -52.65 -32.06 40.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.524 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.37 -31.44 69.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.427 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 13.9 mt -66.56 -24.42 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.351 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.69 -30.41 71.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.419 ' O ' ' C ' ' A' ' 18' ' ' LEU . 8.1 t-20 -111.78 -23.62 10.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.923 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.524 ' N ' ' O ' ' A' ' 14' ' ' THR . 5.5 tp -39.02 -82.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.506 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -102.68 -35.82 8.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.309 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.527 ' O ' ' CB ' ' A' ' 21' ' ' THR . 7.0 t 44.79 48.69 9.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.407 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.527 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.7 m 84.13 113.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.363 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mttp 174.53 -66.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.423 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -134.76 -44.81 0.11 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.423 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 78.11 -0.96 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.6 m-20 -80.9 -35.06 32.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.923 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.544 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.31 -14.42 62.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.564 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -70.12 -53.96 21.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.564 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -70.71 -18.03 62.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.21 -33.61 43.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.463 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.2 OUTLIER -90.7 -29.43 17.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.012 179.922 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 3.6 mt -67.79 -31.81 53.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.431 1.082 . . . . 0.0 109.226 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.04 -51.61 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.989 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 23.2 t -59.73 -31.44 69.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.461 1.1 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -79.11 -47.97 15.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.342 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.406 ' O ' ' N ' ' A' ' 37' ' ' LYS . 1.2 t -74.26 -4.21 34.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.405 1.065 . . . . 0.0 108.325 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 32' ' ' SER . 39.7 t30 -72.28 54.35 0.3 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 109.34 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.406 ' N ' ' O ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -179.79 40.04 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.347 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -104.37 -95.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.422 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 37.52 42.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.026 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -153.27 -128.85 1.32 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.496 1.122 . . . . 0.0 110.994 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.467 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.3 t80 -65.81 -29.99 70.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.477 0.751 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.603 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.98 -11.4 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.326 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.465 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.96 -62.19 0.44 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.46 1.1 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.2 t -65.01 -25.92 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.405 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.603 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.5 OUTLIER -68.1 -39.66 82.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.415 ' N ' ' O ' ' A' ' 42' ' ' ILE . 5.0 t -67.47 -59.44 3.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 108.288 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 40.8 m -54.55 -19.12 5.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.437 ' NZ ' ' OD2' ' A' ' 51' ' ' ASP . 0.0 OUTLIER -66.91 -54.12 25.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.481 ' O ' ' N ' ' A' ' 53' ' ' GLY . 5.8 t -54.45 -44.61 68.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.76 -49.1 77.77 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.437 ' OD2' ' NZ ' ' A' ' 48' ' ' LYS . 37.4 t0 -56.44 -35.69 68.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 49.7 t80 -78.97 -56.94 4.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 128.71 106.56 1.28 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.537 1.148 . . . . 0.0 110.966 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.75 -39.01 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -65.73 -36.32 83.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.7 mmtt -61.63 -54.89 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.64 -41.93 10.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 109.37 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 39.5 mm -70.96 -34.83 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 56' ' ' LYS . 27.3 mt-30 -63.04 -36.28 83.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.361 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 7.0 mt -65.24 -59.36 4.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.11 -42.86 6.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -51.73 -40.03 59.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.552 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.3 t70 -76.34 -64.55 1.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.372 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 159.81 68.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.439 ' O ' ' O ' ' A' ' 66' ' ' ASP . 19.4 t -125.63 108.73 20.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.439 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -50.16 -178.26 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.16 -38.63 51.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 109.229 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -76.35 -38.94 55.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.11 -34.24 74.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -81.61 -50.1 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.497 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.4 OUTLIER -58.95 -24.96 63.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.56 -40.01 64.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.402 1.063 . . . . 0.0 109.295 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.42 ' C ' ' N ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -51.25 -72.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -56.85 -10.31 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.588 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 17.0 t60 66.97 70.61 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.497 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -101.98 -89.65 0.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 11.9 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.107 . . . . 0.0 108.241 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -171.16 32.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 0.745 . . . . 0.0 110.244 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.712 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 14.6 mt -76.06 -63.5 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 1.5 tp -151.4 36.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.457 ' C ' ' N ' ' A' ' 7' ' ' LEU . 2.2 m -70.72 -72.78 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 108.267 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . 0.401 ' C ' ' O ' ' A' ' 5' ' ' CYS . 2.2 t30 -40.13 -28.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.5 OUTLIER -65.63 -70.61 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 25.0 p -51.25 -56.42 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.336 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 50.2 p -54.11 -18.65 3.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 0.0 110.389 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -84.84 -38.1 9.71 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.517 1.136 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.649 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -84.2 -19.74 33.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 0.0 109.241 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 11.5 mm -70.61 -57.6 7.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 10.6 m-20 -58.34 -37.67 75.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -75.61 -14.66 60.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.385 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.626 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 2.0 mp -84.43 -22.31 30.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.608 1.193 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.45 -20.0 41.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -110.52 -1.35 17.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -53.03 -90.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.708 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -102.05 -48.7 4.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.559 ' O ' ' CB ' ' A' ' 21' ' ' THR . 1.9 t 39.79 25.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.351 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.559 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER 162.7 -41.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.4 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -54.67 -31.42 57.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 145.95 112.16 0.74 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.949 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.83 -13.42 33.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.317 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.453 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 2.7 m-20 -75.9 -32.22 59.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.41 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -70.07 -18.71 63.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.571 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -63.82 -53.99 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.23 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.571 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 13.5 pttt -55.53 -24.53 32.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -66.77 -36.52 82.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.557 1.161 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.626 ' CE1' ' CD1' ' A' ' 15' ' ' LEU . 0.2 OUTLIER -86.79 -27.63 23.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 64.6 mt -71.75 -26.99 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.84 -46.96 50.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.99 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.27 -33.76 72.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.071 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.411 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 8.6 mt -80.28 -46.06 16.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 37' ' ' LYS . 2.0 t -74.35 -4.28 35.38 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.561 1.163 . . . . 0.0 108.272 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.457 ' N ' ' O ' ' A' ' 32' ' ' SER . 24.6 t-20 -71.23 53.87 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 35' ' ' CYS . 2.1 tptt -174.37 39.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.206 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -113.4 -97.41 0.44 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 40.67 45.76 2.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.069 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -153.51 -117.88 0.68 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.461 1.101 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.712 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 1.9 t80 -74.17 -33.75 63.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 0.744 . . . . 0.0 110.98 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.571 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.36 -11.13 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.449 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.63 -60.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 19.9 p -65.88 -27.03 67.91 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.407 1.067 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.571 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.1 mt -67.05 -40.17 87.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.413 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.0 t -68.87 -54.63 14.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 108.414 179.927 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 15.0 m -57.07 -21.57 32.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.468 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 2.6 mmtt -63.06 -56.34 17.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.382 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.453 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.1 t -51.25 -44.3 30.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.63 1.206 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -60.75 -46.66 89.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -61.6 -29.99 70.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.261 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 67.5 t80 -81.18 -55.51 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.453 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 129.23 104.11 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -47.91 -40.88 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.239 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -66.13 -33.42 75.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.449 ' N ' ' O ' ' A' ' 53' ' ' GLY . 9.1 mmpt? -62.6 -55.28 28.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.441 ' CD2' ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.45 -41.72 9.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 4.4 mt -68.75 -37.65 77.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -61.21 -44.17 97.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 110.305 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.467 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 7.6 mt -56.68 -50.9 70.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.356 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.41 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -52.07 -48.94 41.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.41 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -51.48 -38.07 52.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 0.0 110.345 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.2 t70 -70.14 -65.17 0.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.28 44.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.421 ' O ' ' O ' ' A' ' 66' ' ' ASP . 23.1 t -109.17 112.07 38.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.252 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.421 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.6 m-20 -49.51 179.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -77.95 -23.41 48.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.303 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 71' ' ' CYS . 0.6 OUTLIER -84.35 -59.14 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.556 1.16 . . . . 0.0 109.341 179.928 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.75 -30.76 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 109.347 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.458 ' O ' ' CD1' ' A' ' 74' ' ' ILE . 0.4 OUTLIER -77.75 -39.51 26.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 1.8 t -71.51 -67.94 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 108.25 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 71' ' ' CYS . . . -35.64 -42.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 0.0 109.273 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.467 ' CE ' ' CD1' ' A' ' 60' ' ' LEU . 1.0 OUTLIER -45.16 -66.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.458 ' CD1' ' O ' ' A' ' 70' ' ' ILE . 0.0 OUTLIER -78.45 16.38 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.515 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 18.0 t-160 48.18 34.37 4.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.603 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.522 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -76.38 -1.6 27.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.324 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.522 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.5 1 CA-C-O 130.496 4.951 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -99.99 58.72 1.02 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 0.732 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.486 ' N ' ' CD1' ' A' ' 3' ' ' ILE . 3.1 mp -87.53 -40.48 13.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.47 55.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 7.1 m -49.65 -39.11 35.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.516 1.135 . . . . 0.0 108.387 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 13.7 t-20 -44.25 -26.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.241 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.81 -59.35 2.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.579 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -66.06 -77.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 108.324 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 75.5 p -38.77 -27.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.395 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.76 -41.22 50.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.67 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.19 -36.84 39.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 0.706 . . . . 0.0 109.254 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 37.9 mm -51.61 -52.57 20.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 24.9 m-20 -53.55 -33.09 53.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.38 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.542 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.6 OUTLIER -69.3 -34.74 75.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 18.6 mt -63.26 -22.47 66.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -70.08 -26.86 64.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 110.297 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.6 t-20 -115.25 -11.25 11.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.542 ' N ' ' O ' ' A' ' 14' ' ' THR . 1.7 tp -56.43 -89.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.605 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -108.1 -57.87 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.584 ' O ' ' CB ' ' A' ' 21' ' ' THR . 1.3 t 36.4 91.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 110.376 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.584 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.96 -21.43 0.14 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.401 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.06 -61.84 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.428 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -161.64 -41.86 0.02 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.428 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 79.45 15.41 0.95 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 0.744 . . . . 0.0 109.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -102.48 -43.43 5.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.31 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.37 -13.64 62.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.4 1.062 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.494 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 4.7 p -73.09 -52.44 22.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.494 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 8.1 pttt -64.21 -15.04 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.41 -36.05 39.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.612 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.3 OUTLIER -86.4 -33.34 20.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.945 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 2.9 mt -64.27 -32.87 59.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.473 ' O ' ' N ' ' A' ' 36' ' ' ASN . 15.3 m -75.52 -35.52 60.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 110.014 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.68 -37.25 84.37 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.612 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 6.9 mt -80.86 -49.33 11.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.435 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.03 -26.58 67.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.268 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.6 t30 -40.26 -29.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.633 1.208 . . . . 0.0 109.311 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 35' ' ' CYS . 2.2 tttt -86.58 48.02 1.57 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -118.7 -103.44 0.41 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ALA . 1.2 m 38.5 57.03 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -167.76 -106.48 0.19 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.474 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.2 t80 -80.63 -43.06 21.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 0.738 . . . . 0.0 110.948 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.562 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -83.38 -8.38 11.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.428 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.54 -61.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.235 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 27.1 p -64.51 -25.65 68.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.468 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.562 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.1 mt -68.55 -40.95 80.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.41 ' N ' ' O ' ' A' ' 42' ' ' ILE . 3.2 t -65.87 -48.66 70.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.27 -19.68 61.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.365 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 9.6 mmtt -66.49 -46.97 74.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.439 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.2 t -59.9 -47.84 90.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.236 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.08 -48.28 82.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -60.52 -36.16 77.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 63.6 t80 -73.21 -52.72 13.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.455 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 122.97 104.47 1.73 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.114 . . . . 0.0 110.947 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -45.82 -38.84 2.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.544 0.79 . . . . 0.0 109.359 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -64.67 -39.57 93.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 53' ' ' GLY . 5.9 mmmt -58.28 -54.12 50.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.59 -42.92 11.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 36.0 mt -69.31 -35.21 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -62.57 -43.5 98.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.263 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 9.7 mt -59.16 -54.79 42.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -50.35 -46.96 26.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.98 -39.27 59.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.34 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.51 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.7 t70 -69.81 -66.2 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.7 mtmt 163.41 43.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.415 ' O ' ' O ' ' A' ' 66' ' ' ASP . 14.5 t -106.53 107.78 23.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.352 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.415 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.7 m-20 -50.9 -178.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -76.78 -31.83 57.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -79.74 -49.5 11.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -52.99 -36.38 60.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.69 -45.91 43.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.44 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -63.79 -13.49 44.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 108.278 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -80.34 -43.17 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -50.43 -70.29 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.931 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -8.51 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.412 ' N ' ' C ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER 68.62 94.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.572 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.44 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -153.24 22.79 0.55 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 108.322 -179.986 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.558 ' O ' ' CB ' ' A' ' 2' ' ' GLU . . . . . . . . 0 CA--C 1.53 1.031 0 N-CA-C 111.033 -0.827 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.558 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 10.4 tt0 90.3 -7.76 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 110.314 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.4 mp -61.0 -37.88 78.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 0.0 109.28 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 176.32 64.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.8 m -67.88 -32.83 73.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.142 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -55.05 -19.45 7.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.409 ' CD1' ' C ' ' A' ' 7' ' ' LEU . 2.3 tm? -69.14 -57.65 5.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.55 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.4 -76.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 108.329 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.535 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 17.9 m -36.44 -30.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -68.45 -46.17 64.47 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.677 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -76.08 -28.39 57.55 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.459 0.741 . . . . 0.0 109.307 179.939 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 29.5 mm -63.32 -59.14 4.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 12.5 m-20 -52.94 -40.85 63.94 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.18 -16.93 62.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.494 ' CD2' ' CD1' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -80.52 -21.99 41.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.96 -24.84 67.25 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.522 1.139 . . . . 0.0 110.36 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 18' ' ' LEU . 33.7 t-20 -105.85 -21.05 13.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.499 ' CD2' ' CD1' ' A' ' 19' ' ' LEU . 5.2 tp -40.18 -83.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.211 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.628 ' O ' ' O ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -113.83 -53.46 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.628 ' O ' ' O ' ' A' ' 19' ' ' LEU . 8.7 t 32.53 103.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 110.399 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.564 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.7 OUTLIER 87.33 -6.49 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.437 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -78.95 -74.71 0.27 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.557 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -161.38 -39.37 0.02 OUTLIER Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.557 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 88.42 13.2 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.424 0.72 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -88.7 -46.21 9.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.444 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.1 OUTLIER -64.37 -13.88 53.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.565 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -65.31 -53.95 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.565 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 27.1 pttt -63.8 -16.19 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -78.24 -32.78 49.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -92.64 -33.88 14.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.004 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.522 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 2.4 mt -66.37 -25.11 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.586 1.179 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -69.0 -46.82 67.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.96 -51.79 67.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.031 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 11.0 mt -64.96 -48.38 74.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 32.1 t -59.64 -24.57 63.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.43 1.081 . . . . 0.0 108.31 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 32' ' ' SER . 19.3 t-20 -81.44 51.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.591 1.182 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -170.26 40.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.581 1.175 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -129.54 -89.1 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 40.06 49.71 2.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.584 1.177 . . . . 0.0 110.014 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -145.29 -119.8 1.29 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.448 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.8 t80 -76.85 -36.35 56.86 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.558 0.799 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.584 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.31 -10.09 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.99 -62.27 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 13.8 m -64.22 -26.96 68.74 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.565 1.166 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.9 OUTLIER -67.67 -42.49 82.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.433 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.8 t -68.24 -49.78 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -54.87 -28.95 54.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -60.42 -57.62 11.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.246 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.451 ' O ' ' N ' ' A' ' 53' ' ' GLY . 3.7 t -45.97 -41.05 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.2 mt -63.98 -59.83 4.01 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -48.18 -34.41 9.99 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.579 ' CE1' ' CE ' ' A' ' 73' ' ' LYS . 59.0 t80 -78.46 -57.6 3.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 111.069 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.462 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.13 105.4 1.35 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.522 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.1 -38.87 4.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.288 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -59.98 -36.42 77.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 53' ' ' GLY . 18.5 mmtt -65.12 -60.45 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -40.7 -38.87 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . 0.412 ' O ' ' N ' ' A' ' 61' ' ' ILE . 8.4 mt -70.1 -68.35 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.387 1.054 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.0 tt0 -39.04 -41.28 0.77 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 5.5 mt -55.29 -52.97 61.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.22 -48.4 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.243 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -54.65 -36.12 64.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 2.5 t70 -69.64 -67.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.401 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 170.69 40.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.435 ' O ' ' O ' ' A' ' 66' ' ' ASP . 2.2 t -117.95 94.46 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.375 179.919 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.3 OUTLIER -49.12 179.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.535 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -65.97 -44.08 86.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -74.2 -41.16 61.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.52 -39.52 80.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 0.0 109.238 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.477 ' CG2' ' N ' ' A' ' 71' ' ' CYS . 0.0 OUTLIER -75.55 -50.49 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 70' ' ' ILE . 0.5 OUTLIER -58.21 -17.14 16.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 108.241 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -82.16 -35.48 28.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.579 ' CE ' ' CE1' ' A' ' 52' ' ' PHE . 8.9 tmtm? -55.25 -52.01 64.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.503 ' N ' ' CD1' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -75.79 2.99 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.561 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 42.0 t60 63.46 23.65 13.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.55 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . . . . . . . . . . . -76.78 -128.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.246 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.411 ' C ' ' N ' ' A' ' 1' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.315 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -172.11 57.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 0.765 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.7 mm -53.68 -62.72 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 3.9 tp -155.22 43.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.7 t -79.35 -57.11 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 108.234 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.26 -30.3 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.53 -67.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 109.282 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.557 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER -54.78 -76.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 108.272 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 71.2 p -41.01 -25.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.406 -179.931 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.29 -39.25 31.84 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.536 1.147 . . . . 0.0 111.02 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.654 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.29 -39.81 38.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 0.766 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 48.6 mm -50.59 -54.0 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -55.25 -33.14 62.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.566 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.22 -30.81 69.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.406 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 28.1 mt -65.98 -26.34 67.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 109.304 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -61.73 -30.45 70.78 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 110.32 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . 0.479 ' O ' ' C ' ' A' ' 18' ' ' LEU . 46.9 t30 -112.42 -25.63 9.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.455 1.097 . . . . 0.0 109.366 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.566 ' N ' ' O ' ' A' ' 14' ' ' THR . 5.1 tp -34.76 -81.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.928 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.511 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -102.81 -35.78 8.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' THR . 6.4 t 41.93 52.63 4.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 110.395 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' THR . 2.0 m 83.79 114.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 mttt 171.71 -69.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.426 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -135.3 -45.75 0.1 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.563 1.164 . . . . 0.0 110.979 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.426 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 78.38 -0.81 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -82.41 -30.92 29.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.458 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.3 OUTLIER -71.39 -13.53 61.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.269 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.563 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -72.79 -53.82 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.337 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -69.74 -18.64 63.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -76.87 -32.18 57.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.393 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER -93.57 -30.08 15.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.454 1.097 . . . . 0.0 110.987 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.402 ' O ' ' CB ' ' A' ' 35' ' ' CYS . 4.1 mt -67.5 -27.14 37.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -69.63 -53.01 20.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.96 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.98 -51.54 56.5 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.551 1.157 . . . . 0.0 109.969 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -65.07 -48.42 73.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 31' ' ' ILE . 44.2 t -59.11 -23.4 62.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.27 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 59.6 t-20 -82.97 51.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 tttt -165.6 49.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.58 1.175 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -126.31 -87.68 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.398 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 48.4 m 43.21 49.8 5.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 110.006 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.477 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -159.1 -149.4 5.51 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.494 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 2.6 t80 -54.75 -25.31 26.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.625 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -89.8 -12.33 9.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.19 -59.25 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.277 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 98.1 m -66.39 -26.13 67.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.625 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -69.55 -44.08 71.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.274 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.0 OUTLIER -65.99 -47.71 73.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 108.318 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -66.37 -16.78 64.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.415 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 5.1 mttt -67.39 -44.29 79.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.401 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.4 t -63.3 -47.83 90.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.52 -48.84 79.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.01 -38.77 87.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 66.7 t80 -68.63 -51.16 45.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.95 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.462 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.67 102.98 1.89 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.472 1.107 . . . . 0.0 111.002 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.87 -38.19 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -60.5 -37.33 80.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.342 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 53' ' ' GLY . 11.2 mmtt -61.77 -60.58 3.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.46 -39.01 2.09 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 55.0 mt -65.29 -49.49 78.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.404 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.7 tt0 -56.93 -44.89 82.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.48 ' CD1' ' CD1' ' A' ' 70' ' ' ILE . 2.2 mt -52.91 -50.37 64.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 3.0 mm -54.31 -54.17 23.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -52.3 -37.01 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.522 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.8 t70 -67.28 -65.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.75 44.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.447 ' O ' ' O ' ' A' ' 66' ' ' ASP . 3.9 t -114.67 103.64 15.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.447 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.9 m-20 -48.67 179.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.287 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.05 -31.58 66.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -82.6 -46.46 13.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.162 . . . . 0.0 109.258 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -55.58 -39.42 70.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.48 ' CD1' ' CD1' ' A' ' 60' ' ' LEU . 0.2 OUTLIER -71.73 -41.44 70.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -72.15 -5.89 38.77 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -85.42 -39.25 17.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.24 -62.95 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -68.0 -3.95 2.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.447 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.1 t60 61.71 74.69 0.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.563 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.465 ' N ' ' O ' ' A' ' 71' ' ' CYS . . . -128.57 68.93 1.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 1 CA-C-O 130.492 4.949 . . . . 0.0 108.295 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.054 -0.818 . . . . 0.0 111.054 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 3' ' ' ILE . 3.6 pm0 -173.09 69.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.294 -179.921 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.479 ' O ' ' CD1' ' A' ' 4' ' ' LEU . 1.3 mm -39.49 -46.17 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.479 ' CD1' ' O ' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -166.17 34.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.452 ' O ' ' CG2' ' A' ' 9' ' ' THR . 0.1 OUTLIER -71.15 -70.58 0.3 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.531 1.145 . . . . 0.0 108.297 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.9 t-20 -55.71 -19.49 11.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER -66.05 -84.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.491 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.27 -74.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 108.371 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.471 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 13.9 t -41.92 -23.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.389 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.8 -43.41 23.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.136 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.648 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -79.5 -22.3 44.18 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 0.776 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 31.6 mm -66.64 -57.22 11.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.328 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . 0.465 ' OD1' ' CB ' ' A' ' 67' ' ' ALA . 1.3 m120 -58.84 -40.79 85.26 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -73.15 -8.73 57.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.436 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.555 ' CD1' ' CE1' ' A' ' 30' ' ' TYR . 2.5 mp -91.79 -21.85 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -60.83 -20.37 61.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -113.24 -1.95 14.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.416 ' CD2' ' CD1' ' A' ' 19' ' ' LEU . 1.8 tp -45.51 -88.4 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.691 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.49 -45.54 6.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 109.289 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.555 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.5 t 34.8 92.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 110.443 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.555 ' CB ' ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 86.36 -8.83 0.72 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.325 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.91 -41.76 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.448 ' O ' ' CD2' ' A' ' 19' ' ' LEU . . . 154.02 107.63 0.31 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -67.44 -9.73 44.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -73.92 -37.82 64.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.95 -19.79 65.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.55 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -59.5 -53.38 49.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -54.0 -24.43 16.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -67.24 -36.42 81.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.555 ' CE1' ' CD1' ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.62 -30.65 23.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.162 . . . . 0.0 111.059 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.413 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 3.8 mt -68.3 -16.63 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.81 -51.23 28.15 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.464 1.103 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -41.11 95.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 110.016 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -69.41 -45.95 67.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LYS . 49.7 t -59.58 -44.04 93.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . . . . . . . . . 19.4 t30 -42.98 -27.42 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 35' ' ' CYS . 3.7 tttt -92.18 53.04 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -135.74 -101.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' ALA . 7.9 t 38.24 43.31 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -147.71 -128.39 1.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.453 1.096 . . . . 0.0 111.092 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.455 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 2.8 t80 -70.0 -28.07 65.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 0.762 . . . . 0.0 110.974 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.609 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -90.47 -12.18 9.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.565 1.166 . . . . 0.0 109.3 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.22 -60.01 0.59 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.1 t -66.17 -26.66 67.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.361 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.609 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.5 OUTLIER -67.73 -42.84 81.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 42' ' ' ILE . 3.4 t -64.95 -56.45 13.18 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.522 1.138 . . . . 0.0 108.305 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 94.9 m -51.25 -22.22 2.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -65.42 -54.1 33.51 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.606 1.191 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.477 ' O ' ' N ' ' A' ' 53' ' ' GLY . 5.4 t -54.1 -38.93 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.5 mt -64.52 -52.77 56.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.41 1.069 . . . . 0.0 109.276 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.37 -37.93 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.442 ' CE2' ' CB ' ' A' ' 56' ' ' LYS . 73.2 t80 -75.59 -52.37 10.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 120.68 103.94 1.94 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.151 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.413 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.52 -38.27 2.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -58.03 -39.94 79.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.468 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.0 OUTLIER -63.37 -59.39 4.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.401 ' C ' ' O ' ' A' ' 56' ' ' LYS . 0.3 OUTLIER -40.46 -38.69 0.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.184 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 47.9 mt -68.37 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.27 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -45.83 -42.99 13.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 6.0 mt -54.21 -50.74 66.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.401 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -51.5 -47.03 36.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.401 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 2.3 mm-40 -61.19 -37.8 84.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.337 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.7 t70 -65.54 -61.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.531 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 6.0 mttt 160.73 44.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.423 ' O ' ' O ' ' A' ' 66' ' ' ASP . 2.5 t -122.2 97.26 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.423 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.6 m-20 -48.69 178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.374 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' OD1' ' A' ' 13' ' ' ASN . . . -67.76 -41.26 83.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -75.57 -42.04 53.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.4 -39.65 80.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.456 ' CG2' ' N ' ' A' ' 71' ' ' CYS . 0.2 OUTLIER -73.73 -50.03 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.486 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -59.84 -16.37 28.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 108.331 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -76.43 -44.29 36.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -49.94 -67.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -64.86 -2.17 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.559 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.9 t60 68.71 9.2 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.623 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.631 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -61.92 -14.74 37.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.631 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 1 CA-C-O 130.561 4.981 . . . . 0.0 108.252 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 78.92 53.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.771 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.588 ' CD1' ' CZ ' ' A' ' 41' ' ' PHE . 52.0 mt -42.72 -82.44 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 51.4 mt -134.96 27.13 3.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.427 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 3.1 m -65.28 -73.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -49.95 -22.5 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.19 -67.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.427 ' SG ' ' O ' ' A' ' 5' ' ' CYS . 25.8 p -48.83 -57.77 5.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' THR . . . . . . . . . . . . . 73.5 p -48.88 -22.76 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.8 -36.05 33.87 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.662 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.46 -39.52 22.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 0.779 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 35.7 mm -49.56 -53.57 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -55.53 -34.01 64.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.539 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.61 -27.14 64.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.417 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 55.2 mt -67.52 -29.07 68.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -67.19 -26.41 66.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 20.5 t30 -109.83 -16.99 13.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.539 ' N ' ' O ' ' A' ' 14' ' ' THR . 6.1 tp -47.5 -85.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.476 ' CD1' ' CD2' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -115.86 -56.86 2.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.455 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.9 t 34.39 35.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.443 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.52 -40.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.409 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 tttt -53.89 -54.55 37.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.143 . . . . 0.0 109.264 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.594 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . 171.8 -28.49 0.1 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.453 1.095 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.594 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 90.58 11.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 74.9 m-20 -82.08 -44.22 16.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.535 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -62.93 -16.31 58.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.552 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -63.31 -53.07 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.552 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -66.78 -13.64 61.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -82.49 -36.26 26.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.451 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.5 OUTLIER -90.71 -26.39 19.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 63.7 mt -71.44 -34.31 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 109.282 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.478 ' O ' ' N ' ' A' ' 36' ' ' ASN . 4.1 m -74.85 -37.2 62.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -66.7 -35.73 80.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.017 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.451 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -80.91 -49.88 10.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -66.82 -25.14 66.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 108.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.478 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.7 t30 -40.1 -29.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.1 OUTLIER -86.99 51.72 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -115.08 -103.74 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 9.3 t 37.57 46.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.002 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -156.48 -124.82 0.85 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.98 179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.588 ' CZ ' ' CD1' ' A' ' 3' ' ' ILE . 1.6 t80 -71.92 -33.35 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 0.743 . . . . 0.0 110.964 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.577 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.71 -9.33 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.439 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.84 -62.26 0.49 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 9.2 t -64.31 -25.59 68.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.577 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.8 OUTLIER -68.49 -37.91 80.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -70.03 -54.01 15.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 108.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -57.14 -23.02 44.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.386 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 21.6 mmtt -63.06 -56.87 13.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.251 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.435 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.6 t -49.05 -43.03 15.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.45 -49.17 76.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.64 -36.25 71.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 58.2 t80 -75.99 -52.56 9.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.452 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.55 105.64 2.04 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.466 1.104 . . . . 0.0 111.018 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.12 -37.88 2.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.286 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.44 -39.74 95.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 53' ' ' GLY . 62.7 mmtt -59.2 -55.06 39.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -44.31 -41.29 5.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.6 mp -70.57 -44.01 77.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.331 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 13.4 mt-30 -54.33 -41.0 68.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.492 1.12 . . . . 0.0 110.258 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 13.1 mt -61.16 -60.02 4.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.8 -41.94 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -55.33 -40.75 71.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.571 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.4 t0 -74.5 -61.82 1.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.5 tmtt? 158.43 71.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.266 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.424 ' O ' ' O ' ' A' ' 66' ' ' ASP . 15.6 t -132.7 111.43 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.424 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.9 OUTLIER -48.78 178.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -81.71 -27.37 33.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.343 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -83.48 -49.81 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.47 -35.77 60.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -74.6 -44.56 46.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.467 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -66.7 -10.6 48.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 108.294 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.37 -39.48 19.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 1.6 tmtt? -55.09 -65.69 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -67.19 -3.22 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.8 t-80 59.52 37.3 22.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.573 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.467 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -80.9 53.75 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 40.9 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 108.249 -179.945 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.035 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 179.06 36.39 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.473 ' CD1' ' CD2' ' A' ' 41' ' ' PHE . 1.7 mt -112.89 -50.06 5.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 59.2 mt -130.73 35.88 3.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 17.1 t -63.92 -74.56 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 108.214 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -51.92 -22.78 4.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.98 -69.08 0.31 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.2 p -49.8 -55.43 14.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 108.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.499 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 16.2 m -50.44 -22.77 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.385 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -75.44 -35.8 46.28 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.498 1.124 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.665 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -81.82 -39.14 24.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 0.756 . . . . 0.0 109.227 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.456 ' CG2' ' CD1' ' A' ' 61' ' ' ILE . 40.0 mm -48.84 -50.29 13.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -60.39 -33.18 72.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.98 -21.51 61.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 110.362 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.46 ' CG ' ' CD1' ' A' ' 11' ' ' LEU . 44.2 mt -73.93 -32.65 63.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.339 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.83 -23.05 60.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.232 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -110.98 -2.78 15.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 109.265 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.438 ' N ' ' O ' ' A' ' 14' ' ' THR . 2.3 tp -48.34 -93.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.453 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -112.15 -59.25 2.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 19' ' ' LEU . 9.0 t 35.84 43.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.412 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 8.5 t -174.55 -46.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 110.483 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.412 ' N ' ' CG2' ' A' ' 21' ' ' THR . 5.3 tptp -83.55 -76.3 0.29 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.421 ' C ' ' N ' ' A' ' 25' ' ' ASP . . . -160.32 91.24 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.479 1.112 . . . . 0.0 111.007 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.586 ' O ' ' N ' ' A' ' 27' ' ' VAL . . . -52.17 -18.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 23' ' ' GLY . 1.7 m-20 -49.21 -31.85 9.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.5 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.72 -18.4 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.301 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.586 ' N ' ' O ' ' A' ' 24' ' ' ALA . 1.4 p -58.99 -52.42 60.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.534 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.1 ptpt -61.65 -12.61 16.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -85.35 -34.15 21.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.25 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.444 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.5 OUTLIER -88.83 -26.24 21.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 54.5 mt -73.59 -37.98 51.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 2.8 m -73.48 -39.49 64.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.557 1.161 . . . . 0.0 109.964 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 4.6 t -65.77 -38.67 89.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 110.053 179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.1 mp -76.25 -49.81 16.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.43 1.081 . . . . 0.0 109.214 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.415 ' C ' ' N ' ' A' ' 37' ' ' LYS . 3.5 t -64.32 -31.26 72.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.22 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 4.9 t-20 -48.86 -23.43 1.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -85.14 52.29 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.259 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -121.31 -102.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.225 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.6 m 44.76 61.08 2.61 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -177.55 -111.32 0.29 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.528 1.142 . . . . 0.0 111.023 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.473 ' CD2' ' CD1' ' A' ' 3' ' ' ILE . 2.1 t80 -79.62 -35.83 38.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 0.753 . . . . 0.0 110.995 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.572 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.84 -8.74 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.448 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.04 -62.79 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 15.0 t -64.5 -25.12 67.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 110.358 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.572 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -68.85 -40.25 79.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.42 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -67.19 -57.55 6.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.0 m -50.2 -24.25 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.35 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 1.1 mmtp -64.79 -55.04 22.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.46 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.8 t -52.67 -45.09 48.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -60.69 -57.52 12.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.69 -38.06 31.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.635 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 53.2 t80 -74.26 -56.88 4.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 110.963 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.11 106.44 1.61 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.37 -38.96 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 0.755 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -64.38 -37.58 88.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.592 1.182 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.468 ' N ' ' O ' ' A' ' 53' ' ' GLY . 21.3 mmtt -60.38 -56.6 19.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.112 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -42.17 -43.19 3.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.319 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 7.1 mt -68.8 -47.73 74.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -50.07 -40.66 46.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.292 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 14.6 mt -60.57 -59.5 5.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.456 ' CD1' ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.65 -47.3 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -47.48 -37.04 11.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 4.3 t0 -74.92 -71.51 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 172.49 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . . . . . . . . . 15.2 t -99.84 110.3 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -50.53 -179.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.499 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -78.7 -37.74 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -75.35 -51.49 13.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.61 -37.21 26.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.326 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -71.86 -49.7 43.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.313 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . . . . . . . . . 1.1 t -60.2 -16.59 34.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 108.324 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.83 -45.53 50.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.635 ' CE ' ' CD1' ' A' ' 52' ' ' PHE . 4.5 tmtm? -50.55 -61.58 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.479 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.83 15.93 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.948 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.479 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.4 m-70 34.09 42.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.724 ' O ' ' O ' ' A' ' 77' ' ' CYS . . . -85.29 8.75 17.46 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.724 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 1 CA-C-O 130.473 4.94 . . . . 0.0 108.264 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 46.82 28.1 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.428 0.722 . . . . 0.0 110.32 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.475 ' CD1' ' CZ ' ' A' ' 41' ' ' PHE . 1.9 mm -54.7 -53.7 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.498 ' O ' ' CB ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER 179.11 54.28 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.446 1.092 . . . . 0.0 109.264 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 7' ' ' LEU . 5.7 m -48.69 -47.89 40.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 0.0 108.277 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 6.1 m-80 -47.14 -23.81 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.234 -179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' CB ' ' O ' ' A' ' 4' ' ' LEU . 17.0 tp -63.68 -76.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' C ' ' N ' ' A' ' 10' ' ' GLY . 14.7 p -48.82 -56.82 7.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 108.312 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.427 ' OG1' ' O ' ' A' ' 5' ' ' CYS . 40.6 p -51.88 -17.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.426 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 7' ' ' LEU . . . -82.55 -38.49 12.17 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.463 1.102 . . . . 0.0 110.974 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.662 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.7 -34.78 27.21 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.558 0.799 . . . . 0.0 109.239 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 19.5 mm -57.84 -55.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -54.55 -45.64 73.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.12 -9.0 57.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.349 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.608 ' CD2' ' CG2' ' A' ' 27' ' ' VAL . 1.1 mp -88.13 -26.93 22.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -59.93 -23.85 63.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.4 t-20 -104.54 -2.9 24.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 4.0 tp -51.75 -92.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 0.0 109.245 -179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.477 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -107.96 -56.59 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.259 -179.949 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.477 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.2 t 31.98 39.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.406 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.458 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.0 OUTLIER -177.11 -38.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.2 mttp -64.15 -63.8 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.213 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.612 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . -177.36 -32.61 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.442 1.089 . . . . 0.0 111.041 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.612 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 93.19 30.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 0.764 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 79.3 m-20 -98.06 -38.32 9.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.533 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -15.64 63.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.079 . . . . 0.0 109.287 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.608 ' CG2' ' CD2' ' A' ' 15' ' ' LEU . 2.2 p -65.57 -53.05 43.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.541 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 14.8 pttt -63.1 -13.71 39.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -84.98 -32.6 22.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 109.232 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.674 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.2 t80 -89.63 -26.5 20.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 31.3 mt -74.25 -33.43 34.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.19 -46.36 51.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.974 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -58.64 -35.8 73.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.018 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.674 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 5.4 mt -80.08 -48.01 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 37' ' ' LYS . 2.7 t -70.16 -7.64 43.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 108.329 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 32' ' ' SER . 28.5 t30 -70.4 56.61 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 35' ' ' CYS . 2.1 mttt -176.56 39.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.568 1.167 . . . . 0.0 109.307 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.03 -92.58 0.51 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.2 p 38.83 54.64 2.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.066 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -164.8 -106.59 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 110.979 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.475 ' CZ ' ' CD1' ' A' ' 3' ' ' ILE . 1.5 t80 -79.44 -38.55 34.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 0.759 . . . . 0.0 110.917 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.582 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.92 -10.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.569 1.168 . . . . 0.0 109.375 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.442 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -37.06 -59.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.235 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.4 t -66.42 -26.41 67.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.582 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.1 mt -67.73 -40.64 84.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.243 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.0 t -67.75 -56.15 10.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 0.0 108.36 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.6 m -57.52 -17.08 11.89 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.506 1.129 . . . . 0.0 110.371 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -66.27 -58.17 5.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.446 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.5 t -50.51 -43.27 22.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.453 1.095 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -62.69 -50.37 71.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.117 . . . . 0.0 109.312 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -56.14 -35.24 66.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.613 1.196 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.461 ' CE1' ' CE ' ' A' ' 73' ' ' LYS . 55.1 t80 -77.6 -56.14 4.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 127.8 107.19 1.39 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -46.12 -40.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.307 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.32 -39.58 94.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.356 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 53' ' ' GLY . 14.5 mmtt -59.44 -52.87 63.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.17 -43.99 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.217 -179.907 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 38.1 mt -69.02 -40.09 80.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.57 -41.24 80.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 22.2 mt -62.37 -59.01 5.61 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.31 -49.7 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.364 179.942 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.435 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -48.49 -38.78 21.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.142 . . . . 0.0 110.289 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -71.53 -69.73 0.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 172.75 38.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.325 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.437 ' O ' ' O ' ' A' ' 66' ' ' ASP . 11.7 t -106.63 101.59 12.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.437 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.5 m-20 -50.17 -177.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -74.79 -37.49 62.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.99 -53.29 10.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.334 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.38 -35.7 13.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.431 ' C ' ' N ' ' A' ' 72' ' ' ALA . 0.0 OUTLIER -75.91 -58.34 4.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.46 ' O ' ' N ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -48.27 -24.26 1.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 108.293 -179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . 0.431 ' N ' ' C ' ' A' ' 70' ' ' ILE . . . -70.49 -48.36 56.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.461 ' CE ' ' CE1' ' A' ' 52' ' ' PHE . 0.3 OUTLIER -50.28 -71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.415 1.072 . . . . 0.0 109.35 179.913 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -5.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.531 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.6 t60 54.53 43.96 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.61 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.46 ' N ' ' O ' ' A' ' 71' ' ' CYS . . . -89.25 21.2 3.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 108.265 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 178.03 95.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 0.768 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.461 ' CD1' ' CZ ' ' A' ' 41' ' ' PHE . 32.5 mt -64.44 -41.94 93.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . 0.426 ' N ' ' CD2' ' A' ' 4' ' ' LEU . 1.7 pt? -168.42 36.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . 0.428 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -54.73 -71.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 108.331 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -47.67 -23.71 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.092 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.428 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.3 OUTLIER -62.82 -76.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.36 1.038 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.401 ' C ' ' N ' ' A' ' 10' ' ' GLY . 12.5 p -52.94 -58.57 6.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 108.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.503 ' OG1' ' C ' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -48.59 -21.32 0.56 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.401 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -78.69 -36.46 29.25 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.659 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.72 -39.81 21.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 109.236 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 1.6 mp -49.64 -53.93 8.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -52.28 -34.86 48.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -71.23 -24.41 62.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 54.4 mt -70.88 -26.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -75.8 -22.35 56.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.7 -3.99 12.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.523 ' N ' ' O ' ' A' ' 14' ' ' THR . 0.6 OUTLIER -54.21 -92.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.221 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.681 ' CD1' ' N ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -97.68 -51.45 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.914 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.494 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.6 t 31.31 39.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.482 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 t -134.9 -47.35 0.73 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.472 1.108 . . . . 0.0 110.439 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 178.39 -32.29 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . -72.46 47.5 1.15 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.515 1.134 . . . . 0.0 111.102 179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -57.84 -40.0 79.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.462 0.742 . . . . 0.0 109.356 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -59.53 -29.54 67.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.469 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.85 -18.34 64.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 0.0 109.365 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.563 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -68.16 -53.37 29.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.02 -26.01 67.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -66.56 -34.09 77.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.598 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 0.1 OUTLIER -86.9 -30.36 21.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.413 ' CD1' ' CG2' ' A' ' 54' ' ' ILE . 4.8 mt -65.56 -21.0 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.461 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -75.52 -42.44 52.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.954 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 -29.18 67.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -81.02 -50.86 9.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.618 1.199 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . 0.455 ' C ' ' N ' ' A' ' 37' ' ' LYS . 0.5 OUTLIER -70.38 -22.62 62.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 108.307 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.461 ' N ' ' O ' ' A' ' 32' ' ' SER . 10.8 t-20 -39.16 -30.61 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.455 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -89.47 51.13 2.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -123.19 -107.95 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 38.37 46.88 0.97 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.566 1.166 . . . . 0.0 110.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . . . . . . . . . . . -151.66 -116.62 0.72 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.475 1.11 . . . . 0.0 111.035 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.484 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 1.8 t80 -76.71 -34.23 58.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 0.745 . . . . 0.0 111.054 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.583 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.01 -10.75 10.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.446 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.72 -60.85 0.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.594 1.184 . . . . 0.0 109.319 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 5.8 t -65.66 -26.58 67.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.583 ' N ' ' O ' ' A' ' 42' ' ' ILE . 0.6 OUTLIER -67.07 -40.69 87.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.128 . . . . 0.0 109.261 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.4 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.2 t -65.95 -49.51 67.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 108.357 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.0 m -52.25 -29.68 24.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.426 179.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 3.5 mmtm -60.64 -56.89 15.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.444 ' O ' ' N ' ' A' ' 53' ' ' GLY . 20.0 t -47.5 -39.09 6.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.65 -59.32 4.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.2 t0 -48.71 -36.1 15.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . . . . . . . . . 73.9 t80 -77.14 -58.01 3.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.437 1.086 . . . . 0.0 111.049 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.482 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.72 103.38 1.48 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.441 1.088 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . 0.413 ' CG2' ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.93 -38.53 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -67.56 -34.68 77.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.482 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.3 mmtp -58.98 -54.2 49.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.313 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . 0.47 ' CD1' ' CG2' ' A' ' 70' ' ' ILE . 9.9 mt -52.35 -42.97 64.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 96.2 mt -59.38 -42.37 87.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.69 -22.64 57.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.266 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.501 ' O ' ' CG ' ' A' ' 63' ' ' ASP . 40.8 mt -75.54 -59.4 2.77 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.573 1.17 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.427 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.51 -34.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.79 -51.38 63.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.256 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.53 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.0 OUTLIER -69.25 -60.85 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 160.87 82.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 109.298 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.435 ' O ' ' O ' ' A' ' 66' ' ' ASP . 15.1 t -141.08 93.05 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.5 OUTLIER -48.42 178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.503 ' C ' ' OG1' ' A' ' 9' ' ' THR . . . -62.79 -44.4 96.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . 0.467 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.5 t-20 -59.81 -58.84 6.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.98 -32.36 6.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.47 ' CG2' ' CD1' ' A' ' 57' ' ' LEU . 19.4 mm -78.37 -33.45 17.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.467 ' N ' ' O ' ' A' ' 68' ' ' ASN . 0.2 OUTLIER -90.24 15.05 11.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 0.0 108.269 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -106.61 -47.95 3.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.227 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . . . . . . . . . 9.3 tmtt? -55.09 -58.56 7.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.342 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.467 ' N ' ' CD1' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -61.97 -9.69 3.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.365 179.917 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.4 t60 65.84 20.49 11.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.562 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.5 ' O ' ' CD1' ' A' ' 45' ' ' LEU . . . -53.68 -101.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.228 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 76' ' ' ALA . 16.1 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 108.285 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . 0.411 ' C ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' GLU . . . . . 0.428 ' O ' ' C ' ' A' ' 3' ' ' ILE . 5.4 mt-10 -46.76 -22.4 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 0.751 . . . . 0.0 110.287 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 2' ' ' GLU . 3.9 mm -38.64 -51.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.282 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 176.54 55.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.155 . . . . 0.0 109.275 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -107.59 -57.3 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 108.312 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -81.32 -15.14 56.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.07 -69.1 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 13.9 p -56.41 -55.71 30.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 108.241 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' THR . . . . . 0.544 ' CG2' ' CB ' ' A' ' 67' ' ' ALA . 22.2 m -50.03 -21.15 1.14 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.531 1.144 . . . . 0.0 110.363 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.39 -35.2 38.01 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.66 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.07 -39.17 19.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 0.745 . . . . 0.0 109.259 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.47 ' CG2' ' CD1' ' A' ' 61' ' ' ILE . 43.4 mm -49.92 -53.69 9.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 16.2 m-20 -56.72 -32.34 65.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.376 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' THR . . . . . 0.563 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -70.63 -27.67 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.371 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 67.5 mt -67.92 -27.06 66.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 109.354 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -69.72 -26.78 64.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.289 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 46.0 t30 -109.79 -16.7 13.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.563 ' N ' ' O ' ' A' ' 14' ' ' THR . 7.7 tp -44.81 -85.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . 0.479 ' O ' ' C ' ' A' ' 20' ' ' THR . 0.0 OUTLIER -116.56 -55.6 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' THR . . . . . 0.479 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.1 t 32.87 38.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER 176.82 -41.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -53.04 -54.75 30.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . 0.56 ' O ' ' CB ' ' A' ' 24' ' ' ALA . . . 173.63 -29.52 0.09 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ALA . . . . . 0.56 ' CB ' ' O ' ' A' ' 23' ' ' GLY . . . 89.76 14.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.3 m-20 -84.97 -43.21 14.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.554 ' CD ' ' O ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -64.49 -15.24 60.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.279 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' VAL . . . . . 0.55 ' CG1' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -64.46 -53.01 47.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.087 . . . . 0.0 109.311 179.949 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -68.14 -12.51 61.04 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.507 1.129 . . . . 0.0 109.365 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.06 -35.98 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.389 1.056 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.562 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -91.18 -25.32 19.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 110.984 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 55.2 mt -74.81 -31.95 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.05 -48.92 40.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.994 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -57.45 -38.52 74.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.562 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 8.8 mt -75.46 -51.26 13.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 109.373 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 4.0 t -64.39 -14.04 54.31 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 22.0 t-20 -78.81 54.46 1.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.599 1.187 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.81 45.9 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -114.56 -100.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.391 1.057 . . . . 0.0 109.3 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 54.59 48.15 21.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -171.66 -138.57 2.58 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 41' ' ' PHE . 3.2 t80 -56.54 -27.84 58.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 110.998 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.584 ' O ' ' N ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.52 -11.31 10.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.33 -60.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' THR . . . . . 0.471 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.8 m -66.07 -25.05 66.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.442 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.584 ' N ' ' O ' ' A' ' 42' ' ' ILE . 1.5 mt -69.23 -39.73 78.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.899 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.4 t -68.45 -61.02 2.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.347 179.923 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.8 m -58.28 -15.39 10.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' LYS . . . . . 0.471 ' CG ' ' O ' ' A' ' 44' ' ' THR . 2.9 mmtm -65.97 -59.82 3.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' VAL . . . . . 0.475 ' O ' ' N ' ' A' ' 53' ' ' GLY . 2.1 t -50.56 -46.24 27.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -58.23 -54.02 51.71 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.58 -40.64 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' PHE . . . . . 0.601 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 57.4 t80 -71.87 -55.43 7.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.043 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' GLY . . . . . 0.475 ' N ' ' O ' ' A' ' 49' ' ' VAL . . . 124.04 105.85 1.69 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -45.9 -39.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.438 0.728 . . . . 0.0 109.265 -179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -62.74 -40.35 96.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 59' ' ' GLN . 15.1 mmtt -58.83 -54.4 47.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.05 -42.58 8.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 42.7 mt -69.66 -37.15 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.1 OUTLIER -61.58 -42.06 98.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 110.195 -179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . . . . . . . . . 6.7 mt -59.62 -55.3 36.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.891 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.47 ' CD1' ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -50.96 -49.14 28.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.321 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -50.36 -38.22 41.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.301 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 7.2 t0 -71.16 -67.24 0.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 mtpt 164.44 41.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' VAL . . . . . 0.425 ' O ' ' O ' ' A' ' 66' ' ' ASP . 20.1 t -104.21 113.51 41.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . 0.425 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -49.94 -179.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.544 ' CB ' ' CG2' ' A' ' 9' ' ' THR . . . -82.58 -38.58 23.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -75.3 -47.87 25.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.394 1.059 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -52.94 -39.65 63.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -45.51 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.3 -179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' CYS . . . . . 0.432 ' SG ' ' CB ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -65.05 -12.04 46.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 108.302 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -77.84 -47.93 17.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.929 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' LYS . . . . . 0.601 ' CD ' ' CE1' ' A' ' 52' ' ' PHE . 10.1 ttmm -50.3 -60.45 2.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.09 . . . . 0.0 109.22 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.488 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.05 15.37 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' HIS . . . . . 0.488 ' C ' ' O ' ' A' ' 74' ' ' ILE . 1.3 m80 33.22 42.84 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' ALA . . . . . 0.432 ' CB ' ' SG ' ' A' ' 71' ' ' CYS . . . -80.05 1.87 26.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' CYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 40.7 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 108.351 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' CYS . 8.5 m . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.438 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.6 OUTLIER -39.46 -31.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.434 ' N ' ' C ' ' A' ' 5' ' ' CYS . 2.3 tt -71.98 -54.72 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.77 -79.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 108.284 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.473 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 54.9 p -40.56 -25.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.439 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.66 -39.21 30.09 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.515 1.135 . . . . 0.0 110.993 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.04 -38.55 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 0.745 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.583 ' N ' HD12 ' A' ' 11' ' ' LEU . 39.7 mm -50.59 -54.07 10.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -53.96 -33.58 57.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.569 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.46 -29.73 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.412 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.771 HD11 HD11 ' A' ' 11' ' ' LEU . 21.3 mt -67.4 -22.84 65.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -73.51 -24.03 60.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.575 1.172 . . . . 0.0 110.313 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -118.26 -6.21 10.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.038 HD23 HD11 ' A' ' 19' ' ' LEU . 9.5 tp -52.72 -87.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.038 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -118.68 -59.71 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.232 -179.897 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.501 ' C ' ' O ' ' A' ' 19' ' ' LEU . 13.5 t 30.18 42.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.353 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.5 t -176.6 -45.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.457 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.414 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.0 OUTLIER -58.91 -60.87 3.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.295 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.772 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -171.76 -37.39 0.03 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.798 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 95.47 16.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -84.35 -40.23 18.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.46 -14.06 60.13 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.927 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -66.01 -52.73 45.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.263 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.547 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -71.52 -17.41 62.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.381 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.07 -36.36 40.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.759 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -89.26 -32.07 17.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.966 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.2 mt -68.5 -27.93 38.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.495 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -70.63 -51.07 30.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.0 t -55.15 -41.1 71.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.759 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mt -71.94 -54.3 10.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -61.52 -16.29 46.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 108.244 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.495 ' N ' ' O ' ' A' ' 32' ' ' SER . 20.7 t-20 -81.14 51.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.74 38.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.757 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -107.26 -88.76 0.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 42.75 50.89 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -172.07 -139.82 2.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.53 1.144 . . . . 0.0 111.037 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.47 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.5 t80 -57.63 -28.59 63.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 0.0 110.975 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.772 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.41 -9.67 11.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 1.074 . . . . 0.0 109.277 -179.901 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.68 -62.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.625 HG23 HD23 ' A' ' 45' ' ' LEU . 8.6 t -64.7 -26.1 68.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.375 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.772 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.8 OUTLIER -67.89 -40.08 83.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.254 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.9 t -65.98 -58.17 6.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.282 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 1.3 m -60.12 -14.38 16.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.421 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -67.24 -52.61 38.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.473 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -58.8 -46.69 90.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.462 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.5 -48.56 80.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -58.94 -35.53 73.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.341 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.58 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -76.72 -54.6 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 111.046 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.6 104.68 1.47 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.443 1.09 . . . . 0.0 111.039 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.767 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.55 -39.21 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 0.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.33 -33.49 75.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 59' ' ' GLN . 18.8 mmtt -62.31 -54.57 38.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.957 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -47.12 -39.92 14.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.633 HD11 HG21 ' A' ' 27' ' ' VAL . 53.2 mt -72.36 -32.01 40.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.391 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 56' ' ' LYS . 2.4 mt-30 -65.43 -43.71 89.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.295 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.978 HD12 ' CD1' ' A' ' 70' ' ' ILE . 12.4 mt -56.35 -49.51 74.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.412 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -53.53 -49.32 55.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.412 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 0.9 OUTLIER -46.47 -36.84 7.03 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.517 1.136 . . . . 0.0 110.246 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 0.7 OUTLIER -74.58 -70.85 0.38 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.549 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 171.55 40.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.148 . . . . 0.0 109.245 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 22.0 t -105.81 108.36 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.549 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -50.3 -177.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.429 1.081 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.476 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -80.27 -22.23 41.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 68' ' ' ASN . . . . . 0.405 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t-20 -82.65 -58.8 2.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.86 -33.81 18.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.978 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -74.39 -34.37 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.755 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.5 t -75.06 -66.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 108.258 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -41.2 -29.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.256 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.499 ' C ' ' H ' ' A' ' 75' ' ' HIS . 6.9 tmtt? -51.06 -71.1 0.07 Allowed 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.912 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -66.45 1.15 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.546 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 0.5 OUTLIER 69.13 81.97 0.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.653 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.764 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -128.33 5.93 5.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.588 1.18 . . . . 0.0 109.251 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.551 0 O-C-N 124.502 1.126 . . . . 0.0 108.364 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.568 ' N ' ' O ' ' A' ' 77' ' ' CYS . 3.3 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -61.35 -21.77 64.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -70.13 -53.38 17.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.35 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.565 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -68.12 -76.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 108.29 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.42 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 57.7 p -40.06 -25.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.477 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.48 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -79.7 -40.36 15.18 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.993 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.96 -33.68 59.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 109.274 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.73 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 44.3 mm -57.63 -58.23 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.8 m-20 -54.13 -41.53 68.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.92 -1.66 26.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.926 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.945 HD13 HD13 ' A' ' 11' ' ' LEU . 0.9 OUTLIER -96.15 -30.84 13.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.67 -19.79 42.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 0.0 110.325 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 66.4 t30 -110.82 -1.11 16.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.846 HD22 HG23 ' A' ' 27' ' ' VAL . 1.9 tp -49.14 -89.6 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.979 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -100.2 -47.42 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.545 ' O ' ' HB ' ' A' ' 21' ' ' THR . 3.5 t 42.62 22.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.403 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.645 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 165.12 -41.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.425 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.517 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -55.02 -25.59 31.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.632 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 140.73 114.12 1.09 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.963 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.496 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.29 -9.04 36.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 0.746 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.407 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 6.2 m-20 -79.21 -34.45 42.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.481 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.79 -19.79 65.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -62.11 -52.75 56.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.558 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 2.3 pttm -59.77 -14.85 16.41 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -76.82 -34.1 57.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.866 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -85.4 -30.29 23.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.11 . . . . 0.0 110.992 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.682 HD11 HD21 ' A' ' 15' ' ' LEU . 5.1 mt -63.79 -67.46 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.451 ' C ' ' O ' ' A' ' 31' ' ' ILE . 21.5 m -35.42 -35.83 0.06 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 31' ' ' ILE . 0.1 OUTLIER -59.67 -60.69 3.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.2 mp -67.63 -39.59 84.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.354 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -63.27 -26.14 68.64 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' ASN . 30.6 t30 -77.62 54.34 1.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 33.6 tttp -159.34 41.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.465 ' CB ' ' HB ' ' A' ' 42' ' ' ILE . . . -132.33 -98.8 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.4 m 60.4 55.03 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.014 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.729 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . 175.48 -93.46 0.09 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.019 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.437 ' HB3' HD13 ' A' ' 42' ' ' ILE . 1.3 t80 -76.48 -42.07 44.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 0.713 . . . . 0.0 110.928 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.749 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -88.33 -12.22 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.729 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.57 -58.99 0.69 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.487 HG23 HD23 ' A' ' 45' ' ' LEU . 4.7 t -67.94 -25.39 65.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 110.413 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.018 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.8 mt -68.95 -38.19 79.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.224 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.434 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.8 t -68.69 -59.06 3.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 108.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 m -57.76 -16.81 12.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 0.0 110.418 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -66.46 -56.9 8.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.717 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -52.77 -45.83 50.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -179.912 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.85 -51.54 69.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -57.74 -32.6 67.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.55 ' HD2' HD12 ' A' ' 57' ' ' LEU . 64.7 t80 -79.01 -53.16 7.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 111.014 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.42 104.92 1.92 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.441 HG21 ' HB3' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.6 -37.87 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 0.766 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.07 -36.92 85.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 109.362 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 59' ' ' GLN . 16.9 mmtt -60.89 -54.64 42.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.858 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.66 -45.45 14.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 -179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.409 HD13 ' HA ' ' A' ' 58' ' ' ILE . 45.7 mm -64.28 -34.05 66.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.544 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 39.3 tt0 -64.62 -54.49 31.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 1.062 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.1 mt -45.57 -41.32 9.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -68.64 -37.35 77.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.6 mm-40 -54.67 -47.09 74.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.795 ' OD2' HG23 ' A' ' 65' ' ' VAL . 0.2 OUTLIER -70.53 -63.34 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.5 OUTLIER 162.34 68.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.795 HG23 ' OD2' ' A' ' 63' ' ' ASP . 22.6 t -129.84 106.41 13.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.358 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.494 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -47.93 178.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.73 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -77.42 -28.6 52.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -82.55 -40.93 20.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -63.77 -36.13 82.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.062 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -73.73 -45.85 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.28 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.822 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.7 t -60.26 -43.59 96.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -48.66 -48.58 39.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.513 ' HE3' ' CD1' ' A' ' 52' ' ' PHE . 0.1 OUTLIER -43.18 -65.97 0.43 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.478 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -80.09 19.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.478 ' C ' ' O ' ' A' ' 74' ' ' ILE . 0.8 OUTLIER 33.57 52.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.586 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 1.018 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -97.87 31.41 2.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.568 ' O ' ' N ' ' A' ' 5' ' ' CYS . 38.3 t . . . . . 0 C--N 1.325 -0.486 1 CA-C-O 130.47 4.938 . . . . 0.0 108.363 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.454 ' C ' ' N ' ' A' ' 7' ' ' LEU . 6.1 m . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 108.344 -0.984 . . . . 0.0 108.344 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.418 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 59.0 t30 -41.76 -27.92 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.9 tp -64.71 -87.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.581 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.82 -74.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 108.336 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.48 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 30.4 p -38.49 -28.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -74.43 -41.17 37.78 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.949 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -74.57 -39.44 62.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 0.81 . . . . 0.0 109.283 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.693 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 50.6 mm -49.56 -52.44 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -54.69 -34.16 61.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.536 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -69.18 -32.01 71.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 110.434 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.86 HD21 HD13 ' A' ' 11' ' ' LEU . 15.2 mt -65.94 -21.3 66.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.359 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -68.48 -29.06 67.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.361 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -114.83 -14.32 11.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.286 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.05 HD23 ' CD1' ' A' ' 19' ' ' LEU . 7.0 tp -46.73 -82.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.05 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -105.31 -37.55 6.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.521 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.8 t 44.35 52.13 7.4 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.519 1.137 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.521 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.9 m 84.63 113.6 0.05 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 110.395 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mtmt 171.12 -69.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.643 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -129.33 -50.74 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.643 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.71 3.38 2.13 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 0.789 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 69.3 m-20 -85.9 -35.15 20.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.1 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.532 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.53 -13.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.918 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -72.1 -53.63 19.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.557 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 9.0 pttt -72.29 -15.8 61.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.379 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -83.26 -31.21 27.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.669 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -94.12 -25.94 16.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 27' ' ' VAL . 4.1 mt -75.53 -30.04 21.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.502 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -75.32 -46.83 30.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.936 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.14 -36.04 72.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.1 . . . . 0.0 109.92 -179.872 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.669 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 13.7 mt -81.38 -45.52 15.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.466 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 5.9 t -71.86 -6.85 44.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 108.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.6 t30 -72.24 56.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.257 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -170.65 36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.235 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -111.21 -89.35 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 38' ' ' ALA . 2.5 m 37.32 42.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.42 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -166.24 -121.56 0.57 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.593 ' HB3' HD13 ' A' ' 42' ' ' ILE . 2.4 t80 -61.93 -33.3 74.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.767 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.758 ' N ' HD13 ' A' ' 42' ' ' ILE . 0.0 OUTLIER -86.41 -13.92 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.282 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.19 -62.1 0.46 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.526 HG23 HD23 ' A' ' 45' ' ' LEU . 3.7 t -63.77 -26.74 68.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.399 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.959 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.9 mt -69.01 -42.92 75.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.407 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 2.2 t -67.81 -59.02 3.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 108.304 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.0 m -57.15 -17.77 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.547 ' HD3' HG22 ' A' ' 74' ' ' ILE . 1.3 mmpp? -65.52 -59.1 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.543 HG13 HD13 ' A' ' 57' ' ' LEU . 6.0 t -49.26 -39.14 12.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.407 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.4 mt -64.77 -62.4 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.24 -35.06 7.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.692 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 69.4 t80 -77.85 -55.72 5.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.99 103.28 1.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.442 1.089 . . . . 0.0 110.973 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.404 HG21 HG13 ' A' ' 27' ' ' VAL . 0.9 OUTLIER -45.0 -38.23 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.773 . . . . 0.0 109.251 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -42.52 98.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.317 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.9 mmtt -57.31 -53.53 57.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.78 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.2 -44.1 7.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.5 mp -67.85 -40.64 83.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.5 mm-40 -56.26 -41.46 75.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.812 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.9 mt -60.5 -57.69 11.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -49.09 -49.38 16.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.57 1.169 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.431 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -49.21 -37.59 23.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.515 ' O ' ' CE ' ' A' ' 64' ' ' LYS . 1.0 OUTLIER -73.23 -66.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.515 ' CE ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 166.92 42.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.627 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.3 t -109.13 107.94 24.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.235 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.483 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 3.7 m-20 -50.37 -177.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.887 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.693 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.47 -31.47 32.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -77.06 -55.34 5.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.391 1.057 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.507 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.45 -38.21 28.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.812 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -71.92 -48.51 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.463 ' HB2' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -59.64 -19.04 46.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.261 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.507 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.87 -44.23 56.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.576 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 9.8 tmtm? -52.36 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.547 HG22 ' HD3' ' A' ' 48' ' ' LYS . 0.0 OUTLIER -65.31 -4.35 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.1 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.565 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 14.6 t60 56.3 36.05 26.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.65 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.959 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -92.04 18.67 7.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.735 ' O ' ' O ' ' A' ' 76' ' ' ALA . 6.1 t . . . . . 0 C--N 1.325 -0.473 1 CA-C-O 130.489 4.947 . . . . 0.0 108.242 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.489 ' O ' HG23 ' A' ' 9' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 108.294 -1.002 . . . . 0.0 108.294 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.3 t30 -40.62 -28.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.458 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.3 OUTLIER -67.14 -66.93 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.1 p -53.59 -57.16 11.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.589 1.181 . . . . 0.0 108.382 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.661 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 37.4 p -51.04 -24.24 3.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.422 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -79.18 -32.82 37.9 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 0.0 110.949 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.936 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.82 -42.75 17.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 0.741 . . . . 0.0 109.376 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.622 ' N ' HD12 ' A' ' 11' ' ' LEU . 41.9 mm -48.68 -53.4 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -54.86 -33.96 62.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.43 -20.39 60.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.345 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.911 HD11 HD11 ' A' ' 11' ' ' LEU . 29.2 mt -75.11 -24.99 58.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -74.54 -21.35 59.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.9 t30 -119.36 -3.43 10.49 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.814 HD23 HD11 ' A' ' 19' ' ' LEU . 1.4 tp -51.57 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.962 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.27 -37.21 9.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.405 1.066 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.67 ' O ' HG22 ' A' ' 21' ' ' THR . 2.7 t 46.28 66.66 0.91 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.525 1.14 . . . . 0.0 110.388 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.67 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.69 -21.73 0.14 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 19' ' ' LEU . 12.1 tmtt? -62.83 -23.11 67.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.615 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 153.45 93.81 0.1 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.434 1.084 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.428 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -66.18 -13.06 59.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 0.752 . . . . 0.0 109.248 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -77.35 -31.21 54.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -15.71 61.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.322 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.843 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -65.9 -52.77 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.31 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.761 ' HB2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -60.03 -18.84 49.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -73.37 -34.22 65.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.597 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -88.18 -32.7 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.977 HD13 ' CG2' ' A' ' 54' ' ' ILE . 1.9 mt -64.7 -25.15 37.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.589 1.181 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -72.43 -57.67 3.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.3 -28.48 63.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.112 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.468 ' HG ' ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mm? -78.53 -53.75 6.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 0.5 OUTLIER -68.21 -9.53 47.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 108.289 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.423 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.9 t-20 -79.41 52.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.33 65.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -144.94 -88.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.89 56.19 2.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.397 1.06 . . . . 0.0 110.042 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.573 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -162.8 -111.27 0.26 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.477 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.7 t80 -79.62 -36.48 37.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.777 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.89 -9.58 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.573 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.11 -60.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.215 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.458 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.3 p -65.36 -26.74 68.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.417 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.974 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -66.6 -37.36 84.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.413 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 7.1 t -68.48 -57.5 5.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 108.296 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.3 m -48.31 -22.98 0.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 110.458 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.521 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 4.1 mmtt -68.15 -55.08 13.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.572 ' HA ' HG21 ' A' ' 74' ' ' ILE . 68.8 t -54.26 -51.59 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.244 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.538 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.4 OUTLIER -57.13 -54.28 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -51.31 -37.32 46.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.489 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 68.2 t80 -76.66 -59.2 2.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.584 1.178 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.469 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.4 104.28 1.19 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.506 1.129 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.977 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.87 -40.51 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 0.811 . . . . 0.0 109.295 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.29 -31.23 70.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 13.4 mmtt -62.21 -52.6 63.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.112 HD22 HG23 ' A' ' 70' ' ' ILE . 10.4 mt -52.28 -40.56 61.94 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.407 HD13 ' HA ' ' A' ' 58' ' ' ILE . 21.6 mm -60.15 -40.94 84.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.425 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.2 tt0 -60.81 -22.52 64.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.349 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.742 ' HB3' HG21 ' A' ' 65' ' ' VAL . 33.9 mt -75.48 -58.56 3.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.234 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.423 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.82 -36.35 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.425 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.7 mm-40 -50.77 -55.44 16.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 110.268 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.542 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -64.73 -60.54 2.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.3 OUTLIER 159.91 81.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.76 HG12 HG12 ' A' ' 70' ' ' ILE . 12.9 t -138.99 95.3 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.422 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.9 m-20 -50.23 -178.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.577 1.173 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.661 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -64.18 -47.72 78.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 68' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t30 -60.64 -57.69 11.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.379 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.05 -32.03 3.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.112 HG23 HD22 ' A' ' 57' ' ' LEU . 14.4 mm -76.54 -35.51 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.925 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -86.93 6.63 31.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 108.344 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.92 -51.67 4.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.489 ' HD3' ' CE1' ' A' ' 52' ' ' PHE . 9.6 ttmm -51.3 -69.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.826 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.93 -7.04 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.503 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 7.9 t60 50.46 51.79 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.572 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.974 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -87.11 14.92 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 1 CA-C-O 130.456 4.931 . . . . 0.0 108.326 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 50.5 m . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.411 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.7 m-20 -53.47 -21.06 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.453 HD22 ' HA ' ' A' ' 7' ' ' LEU . 1.7 tm? -70.18 -46.53 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.333 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.564 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -82.67 -76.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.415 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 71.4 p -38.7 -27.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.478 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -77.55 -42.26 18.24 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.977 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -72.83 -32.82 65.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 0.751 . . . . 0.0 109.307 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.768 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 24.6 mm -57.53 -53.62 41.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -55.87 -40.71 73.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -71.22 -17.75 62.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.435 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 1.048 HD21 HD11 ' A' ' 31' ' ' ILE . 1.0 OUTLIER -80.11 -21.29 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -66.6 -27.12 67.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.452 ' O ' ' C ' ' A' ' 18' ' ' LEU . 4.8 t-20 -112.79 -17.81 12.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.126 HD23 ' CD1' ' A' ' 19' ' ' LEU . 4.7 tp -36.26 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.126 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -107.54 -36.91 6.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.165 . . . . 0.0 109.327 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.508 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.0 t 40.65 62.72 1.31 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.333 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.564 ' O ' ' CB ' ' A' ' 22' ' ' LYS . 2.3 m 83.27 111.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.457 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 21' ' ' THR . 2.1 mttt 158.76 -53.22 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 1.004 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -172.1 96.63 0.11 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.541 1.15 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -74.16 14.38 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 0.738 . . . . 0.0 109.259 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.529 ' H ' ' C ' ' A' ' 23' ' ' GLY . 36.2 m-20 -92.78 -30.92 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.437 ' HD2' ' O ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -76.92 -13.47 59.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.942 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -69.62 -52.29 33.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.542 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.85 -17.2 55.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.33 -32.81 55.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.63 ' CE2' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -89.32 -31.78 17.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 1.048 HD11 HD21 ' A' ' 15' ' ' LEU . 2.3 mt -67.25 -28.12 41.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -74.46 -52.51 11.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 66.3 m -58.05 -31.13 66.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.63 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 3.2 mp -79.62 -50.56 10.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -70.93 -6.56 39.49 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 1.082 . . . . 0.0 108.305 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 29.6 t30 -74.03 55.1 0.55 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.25 40.33 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.484 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -110.09 -91.07 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER 38.76 43.66 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.045 -179.925 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -156.74 -138.55 2.55 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.508 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.6 t80 -57.43 -30.91 65.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.427 0.722 . . . . 0.0 111.012 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.761 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.46 -10.5 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.52 -60.6 0.68 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.8 p -65.66 -24.86 67.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.367 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.958 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.4 mt -69.27 -38.91 78.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.446 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.1 t -69.46 -61.47 1.77 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.81 -20.9 2.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.377 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.8 mmpt? -65.58 -58.43 5.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.14 . . . . 0.0 109.295 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.94 HG13 HD13 ' A' ' 57' ' ' LEU . 53.4 t -50.64 -39.22 17.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.446 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.0 OUTLIER -64.7 -62.15 1.75 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.52 -25.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.255 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.633 ' HD2' HD12 ' A' ' 57' ' ' LEU . 74.3 t80 -89.28 -63.42 1.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.405 1.066 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.453 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 134.75 102.24 0.72 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.86 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -48.09 -39.88 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -63.23 -33.56 75.75 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' GLY . 3.0 mttp -66.1 -58.86 4.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.034 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -42.87 -40.27 2.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.778 HD11 HG21 ' A' ' 27' ' ' VAL . 34.6 mt -68.57 -59.93 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.8 tt0 -45.36 -40.22 7.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.214 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 1.067 HD12 HD11 ' A' ' 70' ' ' ILE . 3.5 mt -54.61 -51.29 65.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.12 -48.76 12.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -53.59 -35.53 60.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.505 1.128 . . . . 0.0 110.319 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.62 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 5.2 t0 -70.8 -69.07 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.62 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.9 OUTLIER 170.56 41.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.3 t -117.97 104.79 16.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.53 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.4 m-20 -48.6 -179.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.768 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.13 -22.73 38.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -89.43 -48.22 7.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -56.67 -33.75 66.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.067 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -77.69 -36.69 23.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.752 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -77.83 -1.84 33.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 0.0 108.298 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.05 -40.83 10.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HE2' ' CZ ' ' A' ' 52' ' ' PHE . 0.8 OUTLIER -53.02 -55.54 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.418 1.074 . . . . 0.0 109.23 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.763 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.17 5.87 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.521 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 40.4 t60 52.53 41.11 30.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.958 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -88.36 43.37 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.425 1.078 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 33.2 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 108.277 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 8' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 108.279 -1.008 . . . . 0.0 108.279 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -39.63 -32.33 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.16 . . . . 0.0 109.265 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 5' ' ' CYS . 6.3 mp -71.41 -53.35 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -66.4 -78.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.485 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 43.4 p -40.36 -25.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 0.0 110.426 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.66 -39.95 33.18 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 0.0 111.069 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -80.85 -30.64 35.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 0.789 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.58 ' N ' HD12 ' A' ' 11' ' ' LEU . 38.1 mm -59.89 -58.32 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -54.16 -46.16 72.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -68.27 -11.88 60.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.361 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.744 HD12 HD13 ' A' ' 18' ' ' LEU . 0.9 OUTLIER -83.21 -27.62 29.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.55 -25.45 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.263 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -103.99 -4.21 23.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.01 HD22 HG23 ' A' ' 27' ' ' VAL . 7.1 tp -46.01 -88.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.899 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.4 -54.16 2.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.796 HG22 ' O ' ' A' ' 20' ' ' THR . 1.3 m 24.54 51.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.509 1.131 . . . . 0.0 110.43 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.493 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 0.5 OUTLIER 179.48 -52.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.493 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.7 OUTLIER -71.79 -76.1 0.12 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.725 ' O ' ' HB2' ' A' ' 24' ' ' ALA . . . -143.32 -100.17 0.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.034 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 158.01 -26.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 0.804 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -52.55 -27.82 18.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.852 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -72.09 -16.22 62.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.284 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 1.01 HG23 HD22 ' A' ' 18' ' ' LEU . 0.8 OUTLIER -63.71 -51.63 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.527 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -63.41 -19.12 64.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -76.7 -31.4 57.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.135 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.685 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.3 t80 -91.03 -25.22 19.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.733 HD11 HD21 ' A' ' 15' ' ' LEU . 24.3 mt -74.13 -25.42 19.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.488 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.12 -47.91 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 110.022 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -58.19 -33.84 69.71 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.685 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 0.3 OUTLIER -80.52 -48.84 12.18 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.9 t -70.54 -7.1 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.243 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.488 ' N ' ' O ' ' A' ' 32' ' ' SER . 31.7 t30 -71.59 55.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.32 39.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.776 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -103.84 -97.29 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.7 m 40.24 42.52 1.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -160.65 -138.85 2.53 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.499 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.7 t80 -55.82 -29.35 59.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 111.051 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.776 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -89.04 -11.62 10.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.3 -59.95 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 77.8 p -65.82 -26.49 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.609 1.193 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.774 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.7 OUTLIER -67.88 -44.72 76.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.6 t -60.6 -55.2 36.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 108.299 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.9 m -62.87 -11.21 16.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.135 . . . . 0.0 110.43 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -48.39 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.693 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.91 -47.57 90.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.474 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.09 -50.59 72.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -58.7 -43.53 90.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.702 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 63.8 t80 -66.39 -50.66 62.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 119.57 104.7 2.09 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.449 1.093 . . . . 0.0 110.928 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.21 -39.73 3.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -62.34 -38.96 91.49 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.6 mmpt? -60.19 -55.45 33.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.393 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.735 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.68 -42.93 7.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.249 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.2 mm -68.66 -38.61 79.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -59.58 -42.33 92.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.248 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 ' HZ ' ' A' ' 52' ' ' PHE . 5.9 mt -60.0 -56.28 23.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -50.99 -45.57 29.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -55.18 -39.85 70.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.557 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 13.6 t0 -69.58 -62.45 1.38 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.557 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.2 OUTLIER 159.69 44.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.631 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.9 t -109.11 109.56 28.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.364 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.441 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -49.92 -179.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.292 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.499 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -80.41 -30.39 37.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.356 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.05 -51.51 9.47 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.435 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.58 -36.04 55.18 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.735 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -74.25 -46.74 43.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.792 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -63.07 -14.02 43.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 108.251 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -79.86 -42.77 23.55 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.58 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 2.7 tmtt? -49.82 -69.97 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.421 ' N ' ' HD3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -61.88 -7.47 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 109.262 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.412 ' H ' ' C ' ' A' ' 73' ' ' LYS . 52.6 t60 65.3 83.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.611 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.792 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -142.11 72.25 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.4 1.063 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.2 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 108.316 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.905 ' O ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.526 ' HA ' ' CG2' ' A' ' 9' ' ' THR . 27.3 t-20 -55.66 -19.11 9.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.71 -79.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.506 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.0 p -48.28 -66.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 108.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.905 HG22 ' O ' ' A' ' 5' ' ' CYS . 14.8 t -43.54 -24.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.437 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -75.25 -38.69 38.68 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.965 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.19 -36.11 27.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.721 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 30.8 mm -50.53 -50.05 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 18.5 m-20 -52.77 -35.66 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -70.17 -28.83 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.807 HD22 ' CG2' ' A' ' 27' ' ' VAL . 31.1 mt -67.61 -22.47 65.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -74.36 -23.88 59.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.245 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -116.43 -7.91 11.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.025 HD23 HD11 ' A' ' 19' ' ' LEU . 8.9 tp -53.06 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.025 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.93 -57.62 2.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.487 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.2 t 31.63 39.49 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.469 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -178.52 -38.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.409 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.44 -62.97 1.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.743 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.13 -32.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.743 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 95.39 21.65 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -90.58 -42.73 10.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.381 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.777 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.1 -15.37 59.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.23 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.819 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -65.39 -52.73 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 109.353 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.545 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -67.92 -14.24 62.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -82.11 -36.77 27.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.789 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.4 OUTLIER -90.76 -24.13 20.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 111.044 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.924 ' CD1' HG21 ' A' ' 54' ' ' ILE . 60.7 mt -73.92 -33.31 36.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -74.36 -48.71 26.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.612 1.195 . . . . 0.0 110.052 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.78 -32.85 69.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.996 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.789 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -81.06 -49.25 11.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.8 t -70.61 -5.93 32.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 108.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 33.6 t-20 -72.19 54.92 0.31 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 tttt -174.71 39.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -105.64 -91.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 40.12 45.11 1.63 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.423 1.077 . . . . 0.0 109.996 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -154.9 -142.03 3.36 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.481 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.0 t80 -57.06 -30.28 64.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 0.756 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.782 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.75 -11.63 11.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.579 1.174 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.25 -58.84 0.79 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.436 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 5.7 m -67.14 -25.89 66.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.435 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.885 HD13 ' HA ' ' A' ' 76' ' ' ALA . 3.7 mt -67.91 -38.63 83.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.916 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.462 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.6 t -70.7 -60.92 1.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.309 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 87.1 m -53.47 -18.92 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.396 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.468 ' HB3' HG22 ' A' ' 74' ' ' ILE . 6.3 mmtp -65.89 -59.29 4.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.438 ' HA ' HG21 ' A' ' 74' ' ' ILE . 57.6 t -50.97 -41.81 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.462 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 0.8 OUTLIER -62.44 -58.79 6.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 32.9 t70 -47.46 -37.61 12.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.59 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 60.4 t80 -78.75 -53.71 6.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.953 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 117.09 105.78 2.39 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.924 HG21 ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.24 -37.69 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.363 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.471 ' HA ' HD12 ' A' ' 58' ' ' ILE . 1.1 m-20 -63.49 -35.86 81.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.3 OUTLIER -60.27 -57.28 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.24 -179.899 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.07 HD22 HG23 ' A' ' 70' ' ' ILE . 11.2 mt -51.59 -40.77 60.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.471 HD12 ' HA ' ' A' ' 55' ' ' ASP . 51.5 mt -60.04 -43.04 91.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.433 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.4 tm0? -58.83 -20.83 54.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.928 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.814 ' HB3' HG21 ' A' ' 65' ' ' VAL . 21.7 mt -77.17 -59.76 2.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.507 HD12 HG13 ' A' ' 70' ' ' ILE . 0.1 OUTLIER -38.38 -31.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.348 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 60' ' ' LEU . 1.2 mm-40 -54.19 -50.91 65.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -70.06 -61.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.549 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 16.3 mttt 160.02 81.08 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 0.0 109.229 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.814 HG21 ' HB3' ' A' ' 60' ' ' LEU . 6.0 t -136.05 102.47 3.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 0.0 109.281 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.419 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.51 177.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.721 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -70.44 -45.59 65.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 68' ' ' ASN . . . . . 0.492 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.9 t-20 -62.44 -57.19 12.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.418 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -48.12 -33.39 8.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.317 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.07 HG23 HD22 ' A' ' 57' ' ' LEU . 8.8 mm -72.4 -32.85 43.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.863 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -84.61 -2.92 58.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 108.327 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -84.07 -45.09 13.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.663 ' CE ' HD11 ' A' ' 60' ' ' LEU . 7.8 ttmm -54.58 -57.65 10.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.789 HD11 HD11 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -79.54 8.96 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.544 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 6.5 t60 38.41 45.6 0.85 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 109.567 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.43 27.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 18.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.34 179.96 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 5.5 t . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -57.06 -27.01 61.32 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 0.0 109.295 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.432 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -73.03 -49.7 27.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.58 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -65.4 -82.75 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.359 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' THR . . . . . 1.021 HG23 ' CB ' ' A' ' 67' ' ' ALA . 1.8 m -38.75 -28.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.59 -40.83 52.87 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.606 1.192 . . . . 0.0 111.021 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.981 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -77.18 -34.62 56.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.482 0.754 . . . . 0.0 109.34 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.564 ' N ' HD12 ' A' ' 11' ' ' LEU . 44.3 mm -50.19 -52.7 13.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.1 m-20 -58.05 -33.31 68.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.76 -25.24 63.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.37 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 1.143 HD22 HG22 ' A' ' 27' ' ' VAL . 75.1 mt -68.98 -32.11 71.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.409 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.9 OUTLIER -72.13 -23.25 61.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 1.078 . . . . 0.0 110.248 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -110.78 -5.22 15.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 HD11 ' A' ' 19' ' ' LEU . 0.8 OUTLIER -57.06 -88.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.239 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.953 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -99.09 -47.7 5.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.56 ' O ' ' HB ' ' A' ' 21' ' ' THR . 4.7 t 41.12 24.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.47 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.658 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 163.78 -42.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.412 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 11.1 mptt -53.79 -29.71 41.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.491 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 143.34 110.72 0.76 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.44 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -61.49 -14.68 31.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 0.0 109.263 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -73.75 -36.2 65.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.425 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -17.12 64.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.369 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 1.143 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -65.04 -52.75 49.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -57.78 -19.32 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.28 -36.16 66.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.626 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -86.49 -29.31 22.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 111.008 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.502 ' CD1' HG13 ' A' ' 27' ' ' VAL . 63.4 mt -68.66 -33.42 59.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.458 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -74.3 -41.75 60.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 109.958 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.11 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 0.0 110.009 -179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.566 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 2.4 mp -79.05 -49.51 12.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.68 -26.39 67.01 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 32' ' ' SER . 13.4 t-20 -43.69 -27.48 0.32 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.431 ' N ' ' C ' ' A' ' 35' ' ' CYS . 19.3 mttt -83.91 49.04 1.54 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.589 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -117.56 -97.92 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 38.08 40.88 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 110.025 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.446 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -152.37 -131.49 1.7 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.463 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.2 t80 -63.45 -30.88 71.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.795 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.756 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.38 -11.18 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.3 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.457 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.32 -59.83 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.5 p -66.47 -26.86 67.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.448 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.914 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.05 -39.82 86.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -67.16 -50.54 60.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 108.291 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.406 ' HA ' ' CD1' ' A' ' 50' ' ' LEU . 2.8 m -53.35 -27.32 22.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.38 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.477 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -62.35 -59.52 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.4 t -43.88 -39.47 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.317 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.406 ' CD1' ' HA ' ' A' ' 47' ' ' THR . 0.7 OUTLIER -66.09 -44.41 84.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 48' ' ' LYS . 0.2 OUTLIER -62.21 -37.04 83.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.488 ' HD2' HD12 ' A' ' 57' ' ' LEU . 55.6 t80 -75.72 -50.94 13.85 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.471 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 118.26 105.9 2.28 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.402 HD12 ' H ' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -46.8 -38.53 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 0.0 109.353 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.59 -35.73 80.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.394 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 53' ' ' GLY . 7.2 mttt -61.69 -58.7 7.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -41.45 -41.17 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 9.7 mm -70.01 -51.95 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.37 179.892 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.73 -41.04 14.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.928 HD12 HD11 ' A' ' 70' ' ' ILE . 14.9 mt -61.41 -59.64 4.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.553 HD11 HG22 ' A' ' 12' ' ' ILE . 0.1 OUTLIER -48.05 -44.82 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.367 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -54.28 -38.69 66.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.291 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.578 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.6 OUTLIER -74.08 -63.76 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.578 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 ttmt 157.48 64.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.644 HG21 ' HB3' ' A' ' 60' ' ' LEU . 25.7 t -122.89 115.06 44.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.361 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.427 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.04 178.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 1.021 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -82.62 -35.6 26.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -74.07 -50.8 18.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.604 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -51.53 -44.89 62.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.928 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -66.47 -35.35 74.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.828 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -83.72 5.6 24.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.57 1.168 . . . . 0.0 108.252 -179.948 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.604 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -90.48 -43.45 10.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.702 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -57.14 -58.74 6.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.669 HD13 ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -80.35 10.58 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.305 -179.933 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.504 ' C ' ' O ' ' A' ' 74' ' ' ILE . 2.3 m-70 32.17 50.13 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.566 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.914 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.79 8.12 21.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.242 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 37.4 t . . . . . 0 C--N 1.325 -0.472 1 CA-C-O 130.44 4.924 . . . . 0.0 108.32 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.442 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.414 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 38.4 t30 -45.2 -24.73 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.442 ' N ' ' C ' ' A' ' 5' ' ' CYS . 5.8 tt -64.35 -72.9 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.406 ' C ' ' N ' ' A' ' 10' ' ' GLY . 18.3 p -48.86 -56.5 8.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.777 HG22 ' C ' ' A' ' 67' ' ' ALA . 7.1 p -51.25 -18.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.447 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.406 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -81.62 -36.53 19.48 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.447 1.092 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.978 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.66 -32.77 23.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.232 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 33.9 mm -58.35 -57.21 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.367 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 6.7 m-80 -54.37 -46.26 72.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -70.49 -5.62 30.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.538 1.148 . . . . 0.0 110.377 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.767 HD12 HD13 ' A' ' 18' ' ' LEU . 1.0 OUTLIER -90.77 -27.52 18.85 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.37 -25.38 65.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -103.2 -3.84 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.906 HD22 HG23 ' A' ' 27' ' ' VAL . 4.6 tp -50.02 -90.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.9 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.54 -55.83 2.38 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.46 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.8 t 34.04 37.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.364 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.69 -40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.352 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.443 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.8 OUTLIER -58.13 -58.54 8.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.744 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 176.48 -30.32 0.08 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.847 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 89.32 27.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 0.788 . . . . 0.0 109.335 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -98.08 -36.33 10.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.587 1.18 . . . . 0.0 109.322 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.666 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.95 -14.38 62.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.324 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.906 HG23 HD22 ' A' ' 18' ' ' LEU . 2.3 p -67.04 -53.09 36.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.54 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -65.6 -12.88 57.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -82.98 -37.38 24.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.788 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.0 OUTLIER -86.02 -29.6 23.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 0.0 111.055 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.754 HD11 HG22 ' A' ' 27' ' ' VAL . 49.4 mt -69.05 -34.41 63.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.343 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 22.1 m -75.87 -34.13 60.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 109.973 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.3 OUTLIER -68.64 -38.2 80.3 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.583 1.177 . . . . 0.0 109.994 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.788 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 9.6 mt -80.43 -44.93 18.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.451 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.5 t -69.96 -25.96 63.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.1 . . . . 0.0 108.283 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.9 t30 -41.57 -28.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 35' ' ' CYS . 11.1 pttp -86.17 48.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.52 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -116.2 -104.65 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 19.4 t 41.34 48.89 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.039 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.519 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -159.67 -113.57 0.34 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.549 1.156 . . . . 0.0 111.054 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.469 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.7 t80 -77.89 -33.65 51.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 111.029 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.798 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.05 -11.18 10.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.519 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.92 -60.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.32 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.0 p -65.77 -27.18 68.1 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.491 1.12 . . . . 0.0 110.411 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.902 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.14 -40.28 86.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.97 -49.82 59.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.6 m -60.84 -19.78 60.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 110.457 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 11.7 mttp -68.06 -46.36 71.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 109.384 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.552 HG22 HD11 ' A' ' 57' ' ' LEU . 4.1 t -59.13 -42.49 86.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.422 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -65.6 -48.65 71.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.917 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -33.21 70.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 56' ' ' LYS . 53.8 t80 -76.89 -56.9 4.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.99 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.48 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.12 104.24 1.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -44.49 -39.1 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -63.18 -40.92 98.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.461 1.101 . . . . 0.0 109.358 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -55.33 -55.77 27.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.552 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -43.26 -46.65 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.599 HD13 ' HB1' ' A' ' 24' ' ' ALA . 7.7 mt -65.48 -38.66 82.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.593 1.183 . . . . 0.0 109.354 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -60.09 -41.45 92.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.592 1.182 . . . . 0.0 110.261 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 1.063 HD12 ' CD1' ' A' ' 70' ' ' ILE . 5.8 mt -61.42 -57.28 12.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.358 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.433 HD11 ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -52.91 -43.82 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.31 -40.1 64.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.563 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 3.1 t0 -73.74 -64.48 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.594 ' CG ' ' O ' ' A' ' 64' ' ' LYS . 0.3 OUTLIER 159.45 58.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.647 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.5 t -117.36 111.4 34.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.538 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.1 m-20 -48.5 178.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.777 ' C ' HG22 ' A' ' 9' ' ' THR . . . -77.11 -30.54 55.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 68' ' ' ASN . . . . . 0.603 ' OD1' HG21 ' A' ' 9' ' ' THR . 1.0 OUTLIER -80.1 -52.03 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.1 -29.25 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.063 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -81.5 -50.98 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.343 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.802 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -54.01 -54.62 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.57 1.169 . . . . 0.0 108.321 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -50.48 -41.72 53.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.766 ' HG3' HD13 ' A' ' 74' ' ' ILE . 0.0 OUTLIER -45.9 -52.96 10.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.433 1.083 . . . . 0.0 109.248 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.766 HD13 ' HG3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -90.91 23.4 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.231 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.4 t60 40.18 38.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.595 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.902 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -81.12 3.31 23.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.572 ' O ' HD11 ' A' ' 45' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.512 1.132 . . . . 0.0 108.246 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.621 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.5 t-20 -36.63 -33.37 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 5' ' ' CYS . 3.0 tm? -50.88 -73.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.533 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -87.74 -70.88 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 108.292 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.719 HG23 ' HB3' ' A' ' 67' ' ' ALA . 2.2 m -38.58 -29.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.416 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.621 ' HA3' ' O ' ' A' ' 6' ' ' ASN . . . -76.52 -44.38 16.58 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.985 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -71.31 -32.53 68.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.413 0.714 . . . . 0.0 109.309 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.574 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -55.99 -57.3 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.275 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -52.65 -32.06 40.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.477 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.37 -31.44 69.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.427 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.843 HD21 HD13 ' A' ' 11' ' ' LEU . 13.9 mt -66.56 -24.42 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.351 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.69 -30.41 71.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.419 ' O ' ' C ' ' A' ' 18' ' ' LEU . 8.1 t-20 -111.78 -23.62 10.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.923 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.086 HD23 HD11 ' A' ' 19' ' ' LEU . 5.5 tp -39.02 -82.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -102.68 -35.82 8.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.309 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.527 ' O ' ' CB ' ' A' ' 21' ' ' THR . 7.0 t 44.79 48.69 9.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.407 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.527 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.7 m 84.13 113.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.363 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mttp 174.53 -66.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -134.76 -44.81 0.11 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.11 -0.96 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.6 m-20 -80.9 -35.06 32.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.923 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.544 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.31 -14.42 62.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.809 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.4 OUTLIER -70.12 -53.96 21.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.564 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -70.71 -18.03 62.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.21 -33.61 43.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.514 ' O ' HD23 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -90.7 -29.43 17.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.012 179.922 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.809 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.6 mt -67.79 -31.81 53.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.431 1.082 . . . . 0.0 109.226 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.04 -51.61 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.989 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 23.2 t -59.73 -31.44 69.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.461 1.1 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.514 HD23 ' O ' ' A' ' 30' ' ' TYR . 3.1 mm? -79.11 -47.97 15.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.45 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -74.26 -4.21 34.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.405 1.065 . . . . 0.0 108.325 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 32' ' ' SER . 39.7 t30 -72.28 54.35 0.3 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 109.34 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.79 40.04 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.347 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.603 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -104.37 -95.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.422 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 37.52 42.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.026 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.431 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.27 -128.85 1.32 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.496 1.122 . . . . 0.0 110.994 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.467 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.3 t80 -65.81 -29.99 70.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.477 0.751 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.757 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.98 -11.4 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.326 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.465 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.96 -62.19 0.44 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.46 1.1 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.527 HG23 HD23 ' A' ' 45' ' ' LEU . 1.2 t -65.01 -25.92 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.405 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.757 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.5 OUTLIER -68.1 -39.66 82.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.406 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.0 t -67.47 -59.44 3.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 108.288 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 40.8 m -54.55 -19.12 5.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.437 ' NZ ' ' OD2' ' A' ' 51' ' ' ASP . 0.0 OUTLIER -66.91 -54.12 25.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.594 HG13 HD13 ' A' ' 57' ' ' LEU . 5.8 t -54.45 -44.61 68.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -61.76 -49.1 77.77 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 51' ' ' ASP . . . . . 0.437 ' OD2' ' NZ ' ' A' ' 48' ' ' LYS . 37.4 t0 -56.44 -35.69 68.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.531 ' CZ ' ' HE3' ' A' ' 73' ' ' LYS . 49.7 t80 -78.97 -56.94 4.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.467 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.71 106.56 1.28 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.537 1.148 . . . . 0.0 110.966 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.59 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.75 -39.01 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -65.73 -36.32 83.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.7 mmtt -61.63 -54.89 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.732 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.64 -41.93 10.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 109.37 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.455 HD11 HG21 ' A' ' 27' ' ' VAL . 39.5 mm -70.96 -34.83 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 56' ' ' LYS . 27.3 mt-30 -63.04 -36.28 83.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.361 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.738 ' HB3' HG21 ' A' ' 65' ' ' VAL . 7.0 mt -65.24 -59.36 4.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.11 -42.86 6.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -51.73 -40.03 59.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.552 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.3 t70 -76.34 -64.55 1.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.372 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 159.81 68.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.738 HG21 ' HB3' ' A' ' 60' ' ' LEU . 19.4 t -125.63 108.73 20.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.439 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -50.16 -178.26 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.719 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -77.16 -38.63 51.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -76.35 -38.94 55.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.11 -34.24 74.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.736 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -81.61 -50.1 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.743 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.4 OUTLIER -58.95 -24.96 63.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.56 -40.01 64.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.402 1.063 . . . . 0.0 109.295 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.531 ' HE3' ' CZ ' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -51.25 -72.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.46 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -56.85 -10.31 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 3.4 t-80 66.97 70.61 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.743 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -101.98 -89.65 0.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 11.9 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.107 . . . . 0.0 108.241 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.457 ' C ' ' N ' ' A' ' 7' ' ' LEU . 2.2 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.408 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 2.2 t30 -40.13 -28.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.5 OUTLIER -65.63 -70.61 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 25.0 p -51.25 -56.42 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.336 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.639 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 50.2 p -54.11 -18.65 3.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 0.0 110.389 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -84.84 -38.1 9.71 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.517 1.136 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.945 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -84.2 -19.74 33.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 0.0 109.241 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.749 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.5 mm -70.61 -57.6 7.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 10.6 m-20 -58.34 -37.67 75.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.438 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -75.61 -14.66 60.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.385 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 1.032 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.0 mp -84.43 -22.31 30.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.608 1.193 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.45 -20.0 41.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -110.52 -1.35 17.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.863 HD13 HD12 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -53.03 -90.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.959 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -102.05 -48.7 4.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.562 ' O ' ' HB ' ' A' ' 21' ' ' THR . 1.9 t 39.79 25.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.351 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.672 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 162.7 -41.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.4 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.478 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -54.67 -31.42 57.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.422 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 145.95 112.16 0.74 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.949 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.83 -13.42 33.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.317 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.453 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 2.7 m-20 -75.9 -32.22 59.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.484 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -70.07 -18.71 63.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -63.82 -53.99 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.23 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.571 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 13.5 pttt -55.53 -24.53 32.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -66.77 -36.52 82.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.557 1.161 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 1.032 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -86.79 -27.63 23.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.57 HD12 HG13 ' A' ' 27' ' ' VAL . 64.6 mt -71.75 -26.99 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.84 -46.96 50.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.99 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.27 -33.76 72.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.071 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.585 HD12 ' CE1' ' A' ' 30' ' ' TYR . 8.6 mt -80.28 -46.06 16.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.0 t -74.35 -4.28 35.38 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.561 1.163 . . . . 0.0 108.272 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.457 ' N ' ' O ' ' A' ' 32' ' ' SER . 24.6 t-20 -71.23 53.87 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 tptt -174.37 39.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.206 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -113.4 -97.41 0.44 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 40.67 45.76 2.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.069 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.521 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.51 -117.88 0.68 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.461 1.101 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.452 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.9 t80 -74.17 -33.75 63.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 0.744 . . . . 0.0 110.98 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.785 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.36 -11.13 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.521 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.63 -60.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 19.9 p -65.88 -27.03 67.91 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.407 1.067 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.785 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -67.05 -40.17 87.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.0 t -68.87 -54.63 14.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 108.414 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 15.0 m -57.07 -21.57 32.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.468 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -63.06 -56.34 17.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.382 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.694 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -51.25 -44.3 30.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.63 1.206 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.408 HD23 HG12 ' A' ' 49' ' ' VAL . 0.8 OUTLIER -60.75 -46.66 89.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -61.6 -29.99 70.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.261 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.594 ' HD2' HD12 ' A' ' 57' ' ' LEU . 67.5 t80 -81.18 -55.51 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 129.23 104.11 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.497 HG22 ' CG1' ' A' ' 27' ' ' VAL . 0.8 OUTLIER -47.91 -40.88 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.239 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -66.13 -33.42 75.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 59' ' ' GLN . 9.1 mmpt? -62.6 -55.28 28.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.047 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.45 -41.72 9.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.714 HD11 HG11 ' A' ' 27' ' ' VAL . 4.4 mt -68.75 -37.65 77.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -61.21 -44.17 97.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 110.305 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.873 HD11 ' HE3' ' A' ' 73' ' ' LYS . 7.6 mt -56.68 -50.9 70.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.356 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.41 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -52.07 -48.94 41.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.41 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -51.48 -38.07 52.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 0.0 110.345 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.2 t70 -70.14 -65.17 0.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.28 44.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.605 HG21 ' HB3' ' A' ' 60' ' ' LEU . 23.1 t -109.17 112.07 38.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.252 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.548 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.6 m-20 -49.51 179.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.639 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -77.95 -23.41 48.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 68' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 71' ' ' CYS . 0.6 OUTLIER -84.35 -59.14 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.556 1.16 . . . . 0.0 109.341 179.928 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.75 -30.76 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 109.347 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.047 HG23 HD23 ' A' ' 57' ' ' LEU . 0.4 OUTLIER -77.75 -39.51 26.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.83 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.8 t -71.51 -67.94 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 108.25 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 71' ' ' CYS . . . -35.64 -42.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 0.0 109.273 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.873 ' HE3' HD11 ' A' ' 60' ' ' LEU . 1.0 OUTLIER -45.16 -66.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.772 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -78.45 16.38 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.741 ' O ' HD13 ' A' ' 45' ' ' LEU . 1.7 t60 48.18 34.37 4.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.603 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.83 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -76.38 -1.6 27.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.324 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.522 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.5 1 CA-C-O 130.496 4.951 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 7.1 m . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 108.387 -0.968 . . . . 0.0 108.387 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.443 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 13.7 t-20 -44.25 -26.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.81 -59.35 2.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.579 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -66.06 -77.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 108.324 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.495 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 75.5 p -38.77 -27.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.395 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.76 -41.22 50.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.964 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.19 -36.84 39.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 0.706 . . . . 0.0 109.254 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.609 HG21 ' HA ' ' A' ' 67' ' ' ALA . 37.9 mm -51.61 -52.57 20.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 24.9 m-20 -53.55 -33.09 53.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.38 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.542 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.6 OUTLIER -69.3 -34.74 75.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.94 HD22 ' CG2' ' A' ' 27' ' ' VAL . 18.6 mt -63.26 -22.47 66.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.479 ' O ' HG21 ' A' ' 20' ' ' THR . 1.4 mt-10 -70.08 -26.86 64.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.6 t-20 -115.25 -11.25 11.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.042 HD23 HD13 ' A' ' 19' ' ' LEU . 1.7 tp -56.43 -89.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.042 HD13 HD23 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -108.1 -57.87 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.689 ' O ' HG22 ' A' ' 21' ' ' THR . 1.3 t 36.4 91.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 110.376 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.689 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.96 -21.43 0.14 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.401 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.494 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -60.06 -61.84 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.266 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.623 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.64 -41.86 0.02 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.623 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.45 15.41 0.95 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 0.744 . . . . 0.0 109.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -102.48 -43.43 5.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.31 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.644 ' HB3' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.37 -13.64 62.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.4 1.062 . . . . 0.0 109.312 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 1.024 HG23 HD22 ' A' ' 18' ' ' LEU . 4.7 p -73.09 -52.44 22.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.507 ' N ' HG13 ' A' ' 27' ' ' VAL . 8.1 pttt -64.21 -15.04 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.41 -36.05 39.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.96 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.3 OUTLIER -86.4 -33.34 20.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.945 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.733 ' CD1' HG22 ' A' ' 27' ' ' VAL . 2.9 mt -64.27 -32.87 59.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' ASN . 15.3 m -75.52 -35.52 60.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 110.014 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.68 -37.25 84.37 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.96 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.9 mt -80.86 -49.33 11.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.443 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -66.03 -26.58 67.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.268 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.6 t30 -40.26 -29.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.633 1.208 . . . . 0.0 109.311 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 35' ' ' CYS . 2.2 tttt -86.58 48.02 1.57 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -118.7 -103.44 0.41 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ALA . 1.2 m 38.5 57.03 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.733 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -167.76 -106.48 0.19 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.474 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.2 t80 -80.63 -43.06 21.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 0.738 . . . . 0.0 110.948 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.83 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -83.38 -8.38 11.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.733 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.54 -61.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.235 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.416 ' O ' HG22 ' A' ' 47' ' ' THR . 27.1 p -64.51 -25.65 68.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.468 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.83 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -68.55 -40.95 80.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 3.2 t -65.87 -48.66 70.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 44' ' ' THR . 0.6 OUTLIER -61.27 -19.68 61.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.365 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 9.6 mmtt -66.49 -46.97 74.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.734 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -59.9 -47.84 90.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.236 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.508 HD23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER -59.08 -48.28 82.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.959 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -60.52 -36.16 77.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.562 ' CE1' ' HD2' ' A' ' 73' ' ' LYS . 63.6 t80 -73.21 -52.72 13.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.455 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 122.97 104.47 1.73 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.114 . . . . 0.0 110.947 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -45.82 -38.84 2.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.544 0.79 . . . . 0.0 109.359 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -64.67 -39.57 93.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 53' ' ' GLY . 5.9 mmmt -58.28 -54.12 50.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.734 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.59 -42.92 11.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 36.0 mt -69.31 -35.21 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -62.57 -43.5 98.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.263 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.714 HD12 ' CD1' ' A' ' 70' ' ' ILE . 9.7 mt -59.16 -54.79 42.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.935 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -50.35 -46.96 26.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.98 -39.27 59.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.34 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.51 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.7 t70 -69.81 -66.2 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.7 mtmt 163.41 43.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.629 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.5 t -106.53 107.78 23.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.352 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.7 m-20 -50.9 -178.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.609 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -76.78 -31.83 57.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.74 -49.5 11.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.99 -36.38 60.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.734 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -74.69 -45.91 43.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.789 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -63.79 -13.49 44.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 108.278 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -80.34 -43.17 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -50.43 -70.29 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.931 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -8.51 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.427 ' H ' ' C ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER 68.62 94.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.572 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.789 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -153.24 22.79 0.55 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 108.322 -179.986 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.8 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.466 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.7 OUTLIER -55.05 -19.45 7.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.625 ' C ' HD13 ' A' ' 7' ' ' LEU . 2.3 tm? -69.14 -57.65 5.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.55 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.4 -76.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 108.329 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.975 HG23 ' CB ' ' A' ' 67' ' ' ALA . 17.9 m -36.44 -30.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -68.45 -46.17 64.47 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.97 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -76.08 -28.39 57.55 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.459 0.741 . . . . 0.0 109.307 179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.616 ' N ' HD12 ' A' ' 11' ' ' LEU . 29.5 mm -63.32 -59.14 4.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 12.5 m-20 -52.94 -40.85 63.94 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.18 -16.93 62.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 1.034 HD21 HD11 ' A' ' 31' ' ' ILE . 0.6 OUTLIER -80.52 -21.99 41.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.96 -24.84 67.25 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.522 1.139 . . . . 0.0 110.36 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 18' ' ' LEU . 33.7 t-20 -105.85 -21.05 13.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.132 HD23 HD11 ' A' ' 19' ' ' LEU . 5.2 tp -40.18 -83.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.211 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.132 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.83 -53.46 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . 8.7 t 32.53 103.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 110.399 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 20' ' ' THR . 0.7 OUTLIER 87.33 -6.49 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.437 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.528 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -78.95 -74.71 0.27 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.73 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.38 -39.37 0.02 OUTLIER Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.73 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 88.42 13.2 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.424 0.72 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -88.7 -46.21 9.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.563 ' HG3' HD21 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -64.37 -13.88 53.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.899 HG21 HD11 ' A' ' 58' ' ' ILE . 0.3 OUTLIER -65.31 -53.95 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.565 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 27.1 pttt -63.8 -16.19 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -78.24 -32.78 49.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.503 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.9 OUTLIER -92.64 -33.88 14.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.004 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 1.034 HD11 HD21 ' A' ' 15' ' ' LEU . 2.4 mt -66.37 -25.11 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.586 1.179 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -69.0 -46.82 67.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.96 -51.79 67.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.031 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.497 HD23 ' HA ' ' A' ' 34' ' ' LEU . 11.0 mt -64.96 -48.38 74.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.41 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 32.1 t -59.64 -24.57 63.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.43 1.081 . . . . 0.0 108.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 32' ' ' SER . 19.3 t-20 -81.44 51.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.591 1.182 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -170.26 40.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.581 1.175 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -129.54 -89.1 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 40.06 49.71 2.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.584 1.177 . . . . 0.0 110.014 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.603 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -145.29 -119.8 1.29 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.448 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.85 -36.35 56.86 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.558 0.799 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.814 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.31 -10.09 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.603 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.99 -62.27 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 13.8 m -64.22 -26.96 68.74 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.565 1.166 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.025 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.67 -42.49 82.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.24 -49.78 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -54.87 -28.95 54.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.637 ' HB3' HG22 ' A' ' 74' ' ' ILE . 0.9 OUTLIER -60.42 -57.62 11.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.246 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.753 HG13 HD13 ' A' ' 57' ' ' LEU . 3.7 t -45.97 -41.05 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.2 mt -63.98 -59.83 4.01 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -48.18 -34.41 9.99 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.61 ' HD2' HD12 ' A' ' 57' ' ' LEU . 59.0 t80 -78.46 -57.6 3.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 111.069 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.457 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.13 105.4 1.35 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.96 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.1 -38.87 4.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.288 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -59.98 -36.42 77.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.46 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 18.5 mmtt -65.12 -60.45 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.101 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -40.7 -38.87 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.899 HD11 HG21 ' A' ' 27' ' ' VAL . 8.4 mt -70.1 -68.35 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.387 1.054 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.0 tt0 -39.04 -41.28 0.77 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.925 HD12 HD11 ' A' ' 70' ' ' ILE . 5.5 mt -55.29 -52.97 61.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.22 -48.4 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.243 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -54.65 -36.12 64.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.471 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 2.5 t70 -69.64 -67.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.471 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 170.69 40.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.585 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.2 t -117.95 94.46 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.375 179.919 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.3 OUTLIER -49.12 179.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.975 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -65.97 -44.08 86.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -74.2 -41.16 61.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.52 -39.52 80.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 0.0 109.238 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.101 HG23 HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.55 -50.49 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 70' ' ' ILE . 0.5 OUTLIER -58.21 -17.14 16.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 108.241 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -82.16 -35.48 28.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.593 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 8.9 tmtm? -55.25 -52.01 64.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.667 HD13 ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -75.79 2.99 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.561 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 42.0 t60 63.46 23.65 13.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.55 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 1.025 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -76.78 -128.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.246 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.315 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.26 -30.3 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.53 -67.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 109.282 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.557 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER -54.78 -76.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 108.272 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.463 HG22 ' HA ' ' A' ' 68' ' ' ASN . 71.2 p -41.01 -25.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.406 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.29 -39.25 31.84 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.536 1.147 . . . . 0.0 111.02 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.951 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.29 -39.81 38.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 0.766 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.757 HG21 ' HA ' ' A' ' 67' ' ' ALA . 48.6 mm -50.59 -54.0 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -55.25 -33.14 62.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.522 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.22 -30.81 69.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.406 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.718 HD11 HD11 ' A' ' 11' ' ' LEU . 28.1 mt -65.98 -26.34 67.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 109.304 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -61.73 -30.45 70.78 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 110.32 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ASN . . . . . 0.479 ' O ' ' C ' ' A' ' 18' ' ' LEU . 46.9 t30 -112.42 -25.63 9.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.455 1.097 . . . . 0.0 109.366 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.08 HD23 HD11 ' A' ' 19' ' ' LEU . 5.1 tp -34.76 -81.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.928 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.08 HD11 HD23 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -102.81 -35.78 8.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' THR . 6.4 t 41.93 52.63 4.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 110.395 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' THR . 2.0 m 83.79 114.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 mttt 171.71 -69.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -135.3 -45.75 0.1 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.563 1.164 . . . . 0.0 110.979 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.38 -0.81 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -82.41 -30.92 29.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.588 ' HE2' HD11 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -71.39 -13.53 61.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.269 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.86 HG11 HD11 ' A' ' 58' ' ' ILE . 0.4 OUTLIER -72.79 -53.82 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.337 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.839 ' HG2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -69.74 -18.64 63.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -76.87 -32.18 57.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.393 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.43 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.6 OUTLIER -93.57 -30.08 15.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.454 1.097 . . . . 0.0 110.987 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.771 HD13 ' CG2' ' A' ' 54' ' ' ILE . 4.1 mt -67.5 -27.14 37.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -69.63 -53.01 20.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.96 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.98 -51.54 56.5 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.551 1.157 . . . . 0.0 109.969 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -65.07 -48.42 73.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 31' ' ' ILE . 44.2 t -59.11 -23.4 62.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.27 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 59.6 t-20 -82.97 51.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 tttt -165.6 49.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.58 1.175 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -126.31 -87.68 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.398 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 48.4 m 43.21 49.8 5.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 110.006 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.477 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -159.1 -149.4 5.51 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.494 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 2.6 t80 -54.75 -25.31 26.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.787 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -89.8 -12.33 9.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.19 -59.25 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.277 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 98.1 m -66.39 -26.13 67.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.787 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.6 OUTLIER -69.55 -44.08 71.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.274 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -65.99 -47.71 73.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 108.318 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -66.37 -16.78 64.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.415 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.425 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 5.1 mttt -67.39 -44.29 79.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.551 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.3 -47.83 90.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.447 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.52 -48.84 79.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.01 -38.77 87.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.67 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -68.63 -51.16 45.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.95 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.458 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.67 102.98 1.89 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.472 1.107 . . . . 0.0 111.002 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.839 HD13 ' HG2' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.87 -38.19 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.628 ' HA ' HD12 ' A' ' 58' ' ' ILE . 6.8 m-20 -60.5 -37.33 80.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 53' ' ' GLY . 11.2 mmtt -61.77 -60.58 3.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.8 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.46 -39.01 2.09 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.86 HD11 HG11 ' A' ' 27' ' ' VAL . 55.0 mt -65.29 -49.49 78.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.404 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.7 tt0 -56.93 -44.89 82.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.979 HD12 ' CD1' ' A' ' 70' ' ' ILE . 2.2 mt -52.91 -50.37 64.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.516 HD13 ' O ' ' A' ' 65' ' ' VAL . 3.0 mm -54.31 -54.17 23.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -52.3 -37.01 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.522 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.8 t70 -67.28 -65.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.75 44.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 60' ' ' LEU . 3.9 t -114.67 103.64 15.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.465 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.9 m-20 -48.67 179.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.287 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.757 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -72.05 -31.58 66.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 68' ' ' ASN . . . . . 0.463 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -82.6 -46.46 13.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.162 . . . . 0.0 109.258 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.514 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -55.58 -39.42 70.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.979 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -71.73 -41.44 70.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.805 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -72.15 -5.89 38.77 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.514 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -85.42 -39.25 17.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.475 ' HE2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -52.24 -62.95 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -68.0 -3.95 2.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.447 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.1 t60 61.71 74.69 0.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.563 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.805 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -128.57 68.93 1.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 1 CA-C-O 130.492 4.949 . . . . 0.0 108.295 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.917 ' HA ' ' O ' ' A' ' 77' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.436 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 6.9 t-20 -55.71 -19.49 11.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER -66.05 -84.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.491 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.27 -74.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 108.371 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.897 HG22 ' O ' ' A' ' 5' ' ' CYS . 13.9 t -41.92 -23.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.389 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.8 -43.41 23.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.136 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.94 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -79.5 -22.3 44.18 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 0.776 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.799 ' N ' HD12 ' A' ' 11' ' ' LEU . 31.6 mm -66.64 -57.22 11.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.328 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ASN . . . . . 0.465 ' OD1' ' CB ' ' A' ' 67' ' ' ALA . 1.3 m120 -58.84 -40.79 85.26 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.47 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -73.15 -8.73 57.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.436 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.98 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.5 mp -91.79 -21.85 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 61' ' ' ILE . 0.5 OUTLIER -60.83 -20.37 61.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -113.24 -1.95 14.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.978 HD22 HG23 ' A' ' 27' ' ' VAL . 1.8 tp -45.51 -88.4 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.964 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.49 -45.54 6.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 109.289 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.728 ' O ' HG22 ' A' ' 21' ' ' THR . 5.5 t 34.8 92.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 110.443 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.728 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 86.36 -8.83 0.72 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.325 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -90.91 -41.76 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.675 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 154.02 107.63 0.31 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.465 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.44 -9.73 44.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -73.92 -37.82 64.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.489 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.95 -19.79 65.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.978 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -59.5 -53.38 49.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -54.0 -24.43 16.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -67.24 -36.42 81.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.98 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.62 -30.65 23.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.162 . . . . 0.0 111.059 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.836 HD13 HG21 ' A' ' 54' ' ' ILE . 3.8 mt -68.3 -16.63 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.81 -51.23 28.15 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.464 1.103 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.416 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -60.83 -41.11 95.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 110.016 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -69.41 -45.95 67.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LYS . 49.7 t -59.58 -44.04 93.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.416 ' HB3' ' O ' ' A' ' 33' ' ' SER . 19.4 t30 -42.98 -27.42 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 35' ' ' CYS . 3.7 tttt -92.18 53.04 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -135.74 -101.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' ALA . 7.9 t 38.24 43.31 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.458 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -147.71 -128.39 1.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.453 1.096 . . . . 0.0 111.092 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.455 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.8 t80 -70.0 -28.07 65.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 0.762 . . . . 0.0 110.974 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.718 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -90.47 -12.18 9.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.565 1.166 . . . . 0.0 109.3 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.22 -60.01 0.59 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.587 HG23 HD23 ' A' ' 45' ' ' LEU . 2.1 t -66.17 -26.66 67.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.361 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.999 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -67.73 -42.84 81.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.401 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 3.4 t -64.95 -56.45 13.18 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.522 1.138 . . . . 0.0 108.305 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 94.9 m -51.25 -22.22 2.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.402 ' CD ' HG22 ' A' ' 74' ' ' ILE . 0.4 OUTLIER -65.42 -54.1 33.51 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.606 1.191 . . . . 0.0 109.334 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.865 HG13 HD13 ' A' ' 57' ' ' LEU . 5.4 t -54.1 -38.93 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.401 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.5 mt -64.52 -52.77 56.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.41 1.069 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.37 -37.93 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.742 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 73.2 t80 -75.59 -52.37 10.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.68 103.94 1.94 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.151 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.836 HG21 HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.52 -38.27 2.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -58.03 -39.94 79.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.585 ' HB3' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -63.37 -59.39 4.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.927 HD23 HG23 ' A' ' 70' ' ' ILE . 0.3 OUTLIER -40.46 -38.69 0.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.184 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.524 HD11 HG11 ' A' ' 27' ' ' VAL . 47.9 mt -68.37 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.27 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -45.83 -42.99 13.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 1.087 HD12 HD11 ' A' ' 70' ' ' ILE . 6.0 mt -54.21 -50.74 66.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.412 HG21 ' CG ' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -51.5 -47.03 36.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.401 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 2.3 mm-40 -61.19 -37.8 84.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.337 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.7 t70 -65.54 -61.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.531 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 6.0 mttt 160.73 44.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.565 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.5 t -122.2 97.26 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.6 m-20 -48.69 178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.374 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' OD1' ' A' ' 13' ' ' ASN . . . -67.76 -41.26 83.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -75.57 -42.04 53.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.467 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -58.4 -39.65 80.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.087 HD11 HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -73.73 -50.03 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.64 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -59.84 -16.37 28.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 108.331 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.467 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -76.43 -44.29 36.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.571 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.2 ttmm -49.94 -67.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.598 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -64.86 -2.17 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.559 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.9 t60 68.71 9.2 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.623 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.999 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -61.92 -14.74 37.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.917 ' O ' ' HA ' ' A' ' 5' ' ' CYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 1 CA-C-O 130.561 4.981 . . . . 0.0 108.252 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.427 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 3.1 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.402 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 1.1 t30 -49.95 -22.5 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.19 -67.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.427 ' SG ' ' O ' ' A' ' 5' ' ' CYS . 25.8 p -48.83 -57.77 5.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.57 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 73.5 p -48.88 -22.76 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.395 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.8 -36.05 33.87 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.46 -39.52 22.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 0.779 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.615 ' N ' HD12 ' A' ' 11' ' ' LEU . 35.7 mm -49.56 -53.57 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -55.53 -34.01 64.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.539 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.61 -27.14 64.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.417 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.847 HD22 HG22 ' A' ' 27' ' ' VAL . 55.2 mt -67.52 -29.07 68.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.551 ' O ' HG21 ' A' ' 20' ' ' THR . 0.8 OUTLIER -67.19 -26.41 66.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 20.5 t30 -109.83 -16.99 13.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.044 HD23 HD11 ' A' ' 19' ' ' LEU . 6.1 tp -47.5 -85.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.044 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -115.86 -56.86 2.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.551 HG21 ' O ' ' A' ' 16' ' ' GLU . 8.9 t 34.39 35.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.443 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.52 -40.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.409 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.457 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 3.0 tttt -53.89 -54.55 37.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.143 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.763 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 171.8 -28.49 0.1 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.453 1.095 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.763 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 90.58 11.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 74.9 m-20 -82.08 -44.22 16.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -62.93 -16.31 58.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.847 HG22 HD22 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -63.31 -53.07 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.552 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -66.78 -13.64 61.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -82.49 -36.26 26.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.751 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -90.71 -26.39 19.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.741 HD12 HG13 ' A' ' 27' ' ' VAL . 63.7 mt -71.44 -34.31 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.473 ' O ' ' N ' ' A' ' 36' ' ' ASN . 4.1 m -74.85 -37.2 62.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.414 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.7 -35.73 80.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.017 179.968 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.751 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -80.91 -49.88 10.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -66.82 -25.14 66.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 108.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.7 t30 -40.1 -29.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.1 OUTLIER -86.99 51.72 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -115.08 -103.74 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 9.3 t 37.57 46.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.002 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.407 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -156.48 -124.82 0.85 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.98 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.483 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.6 t80 -71.92 -33.35 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 0.743 . . . . 0.0 110.964 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.824 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.71 -9.33 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.439 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.84 -62.26 0.49 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.628 HG23 HD23 ' A' ' 45' ' ' LEU . 9.2 t -64.31 -25.59 68.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 1.012 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -68.49 -37.91 80.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -70.03 -54.01 15.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 108.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -57.14 -23.02 44.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.386 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.467 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 21.6 mmtt -63.06 -56.87 13.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.507 HG22 HD11 ' A' ' 57' ' ' LEU . 2.6 t -49.05 -43.03 15.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.45 -49.17 76.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.64 -36.25 71.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.548 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 58.2 t80 -75.99 -52.56 9.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.452 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.55 105.64 2.04 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.466 1.104 . . . . 0.0 111.018 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.468 ' O ' HD13 ' A' ' 58' ' ' ILE . 0.8 OUTLIER -46.12 -37.88 2.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.286 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.44 -39.74 95.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 53' ' ' GLY . 62.7 mmtt -59.2 -55.06 39.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.744 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.31 -41.29 5.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.468 HD13 ' O ' ' A' ' 54' ' ' ILE . 1.6 mp -70.57 -44.01 77.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 13.4 mt-30 -54.33 -41.0 68.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.492 1.12 . . . . 0.0 110.258 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.834 HD12 ' CD1' ' A' ' 70' ' ' ILE . 13.1 mt -61.16 -60.02 4.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.8 -41.94 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -55.33 -40.75 71.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.571 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.4 t0 -74.5 -61.82 1.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.5 tmtt? 158.43 71.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.266 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.68 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.6 t -132.7 111.43 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.43 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -48.78 178.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.57 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -81.71 -27.37 33.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -83.48 -49.81 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.47 -35.77 60.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.834 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -74.6 -44.56 46.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.804 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -66.7 -10.6 48.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 108.294 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.37 -39.48 19.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.525 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.6 tmtt? -55.09 -65.69 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.479 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -67.19 -3.22 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.8 t-80 59.52 37.3 22.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.573 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 1.012 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.9 53.75 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.641 ' O ' HD11 ' A' ' 45' ' ' LEU . 40.9 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 108.249 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 17.1 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -51.92 -22.78 4.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.98 -69.08 0.31 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.2 p -49.8 -55.43 14.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 108.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.993 HG23 ' HB3' ' A' ' 67' ' ' ALA . 16.2 m -50.44 -22.77 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.385 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -75.44 -35.8 46.28 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.498 1.124 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -81.82 -39.14 24.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 0.756 . . . . 0.0 109.227 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.64 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -48.84 -50.29 13.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -60.39 -33.18 72.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.98 -21.51 61.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 110.362 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.843 HD11 HD11 ' A' ' 11' ' ' LEU . 44.2 mt -73.93 -32.65 63.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.339 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.414 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.7 OUTLIER -72.83 -23.05 60.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.232 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -110.98 -2.78 15.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 109.265 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.925 HD22 HG23 ' A' ' 27' ' ' VAL . 2.3 tp -48.34 -93.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.874 HD12 ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -112.15 -59.25 2.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 19' ' ' LEU . 9.0 t 35.84 43.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.431 HG22 ' O ' ' A' ' 19' ' ' LEU . 8.5 t -174.55 -46.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 110.483 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.412 ' N ' ' CG2' ' A' ' 21' ' ' THR . 5.3 tptp -83.55 -76.3 0.29 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.731 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -160.32 91.24 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.479 1.112 . . . . 0.0 111.007 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.675 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . -52.17 -18.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 23' ' ' GLY . 1.7 m-20 -49.21 -31.85 9.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.814 ' HG2' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -67.72 -18.4 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.301 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.925 HG23 HD22 ' A' ' 18' ' ' LEU . 1.4 p -58.99 -52.42 60.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.534 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.1 ptpt -61.65 -12.61 16.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -85.35 -34.15 21.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.25 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.55 ' CZ ' HD22 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -88.83 -26.24 21.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 HG22 ' A' ' 27' ' ' VAL . 54.5 mt -73.59 -37.98 51.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 2.8 m -73.48 -39.49 64.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.557 1.161 . . . . 0.0 109.964 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 4.6 t -65.77 -38.67 89.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 110.053 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.55 HD22 ' CZ ' ' A' ' 30' ' ' TYR . 5.1 mp -76.25 -49.81 16.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.43 1.081 . . . . 0.0 109.214 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.437 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 3.5 t -64.32 -31.26 72.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.22 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 4.9 t-20 -48.86 -23.43 1.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -85.14 52.29 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.259 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.685 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -121.31 -102.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.225 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.6 m 44.76 61.08 2.61 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.652 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -177.55 -111.32 0.29 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.528 1.142 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.471 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.1 t80 -79.62 -35.83 38.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 0.753 . . . . 0.0 110.995 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.804 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.84 -8.74 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.652 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.04 -62.79 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.644 HG23 HD23 ' A' ' 45' ' ' LEU . 15.0 t -64.5 -25.12 67.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 110.358 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.968 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -68.85 -40.25 79.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -67.19 -57.55 6.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.0 m -50.2 -24.25 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.35 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 1.1 mmtp -64.79 -55.04 22.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.588 HG22 HD11 ' A' ' 57' ' ' LEU . 2.8 t -52.67 -45.09 48.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -60.69 -57.52 12.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.69 -38.06 31.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.635 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 53.2 t80 -74.26 -56.88 4.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 110.963 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.463 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.11 106.44 1.61 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.412 ' H ' HD12 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -46.37 -38.96 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 0.755 . . . . 0.0 109.326 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -64.38 -37.58 88.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.592 1.182 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 53' ' ' GLY . 21.3 mmtt -60.38 -56.6 19.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.112 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.76 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.17 -43.19 3.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.597 HD11 HG11 ' A' ' 27' ' ' VAL . 7.1 mt -68.8 -47.73 74.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -50.07 -40.66 46.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.292 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.68 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.6 mt -60.57 -59.5 5.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.457 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.65 -47.3 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -47.48 -37.04 11.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.585 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 4.3 t0 -74.92 -71.51 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.585 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.49 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.679 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.2 t -99.84 110.3 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.415 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.5 m-20 -50.53 -179.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.993 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -78.7 -37.74 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -75.35 -51.49 13.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.556 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.61 -37.21 26.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.326 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.76 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -71.86 -49.7 43.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.313 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.676 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.1 t -60.2 -16.59 34.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 108.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.83 -45.53 50.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.635 ' CE ' ' CD1' ' A' ' 52' ' ' PHE . 4.5 tmtm? -50.55 -61.58 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.479 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.83 15.93 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.948 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.479 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.4 m-70 34.09 42.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.968 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.29 8.75 17.46 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.724 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 1 CA-C-O 130.473 4.94 . . . . 0.0 108.264 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 7' ' ' LEU . 5.7 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ASN . . . . . 0.444 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 5.5 m120 -47.14 -23.81 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.234 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.436 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.0 tp -63.68 -76.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' C ' ' N ' ' A' ' 10' ' ' GLY . 14.7 p -48.82 -56.82 7.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 108.312 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.821 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 40.6 p -51.88 -17.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.426 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -82.55 -38.49 12.17 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.463 1.102 . . . . 0.0 110.974 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.98 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.7 -34.78 27.21 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.558 0.799 . . . . 0.0 109.239 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 19.5 mm -57.84 -55.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -54.55 -45.64 73.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.12 -9.0 57.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.349 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.734 HD21 HD11 ' A' ' 31' ' ' ILE . 1.1 mp -88.13 -26.93 22.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -59.93 -23.85 63.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.4 t-20 -104.54 -2.9 24.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.034 HD22 HG23 ' A' ' 27' ' ' VAL . 4.0 tp -51.75 -92.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 0.0 109.245 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.878 HD13 ' HA ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -107.96 -56.59 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.259 -179.949 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.477 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.2 t 31.98 39.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.406 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.458 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.0 OUTLIER -177.11 -38.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.2 mttp -64.15 -63.8 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.213 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.766 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.36 -32.61 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.442 1.089 . . . . 0.0 111.041 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.878 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 93.19 30.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 0.764 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 79.3 m-20 -98.06 -38.32 9.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.63 ' CB ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.01 -15.64 63.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.079 . . . . 0.0 109.287 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 1.034 HG23 HD22 ' A' ' 18' ' ' LEU . 2.2 p -65.57 -53.05 43.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.541 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 14.8 pttt -63.1 -13.71 39.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -84.98 -32.6 22.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 109.232 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.722 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.2 t80 -89.63 -26.5 20.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.809 HD11 HG22 ' A' ' 27' ' ' VAL . 31.3 mt -74.25 -33.43 34.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.19 -46.36 51.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.974 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' SER . . . . . 0.429 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -58.64 -35.8 73.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.018 179.944 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.722 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 5.4 mt -80.08 -48.01 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.7 t -70.16 -7.64 43.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 108.329 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 32' ' ' SER . 28.5 t30 -70.4 56.61 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -176.56 39.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.568 1.167 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.03 -92.58 0.51 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.2 p 38.83 54.64 2.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.066 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.665 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -164.8 -106.59 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 110.979 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.459 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.5 t80 -79.44 -38.55 34.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 0.759 . . . . 0.0 110.917 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.799 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.92 -10.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.569 1.168 . . . . 0.0 109.375 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.665 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -37.06 -59.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.235 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.4 t -66.42 -26.41 67.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.94 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.1 mt -67.73 -40.64 84.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.243 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.408 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.0 t -67.75 -56.15 10.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 0.0 108.36 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.6 m -57.52 -17.08 11.89 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.506 1.129 . . . . 0.0 110.371 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.5 OUTLIER -66.27 -58.17 5.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.765 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -50.51 -43.27 22.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.453 1.095 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -62.69 -50.37 71.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.117 . . . . 0.0 109.312 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -56.14 -35.24 66.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.613 1.196 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.579 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 55.1 t80 -77.6 -56.14 4.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.433 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.8 107.19 1.39 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.54 HG21 HG13 ' A' ' 27' ' ' VAL . 0.8 OUTLIER -46.12 -40.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.32 -39.58 94.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.356 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 53' ' ' GLY . 14.5 mmtt -59.44 -52.87 63.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.765 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.17 -43.99 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.217 -179.907 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 38.1 mt -69.02 -40.09 80.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.57 -41.24 80.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.686 HD11 ' HE3' ' A' ' 73' ' ' LYS . 22.2 mt -62.37 -59.01 5.61 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.31 -49.7 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.364 179.942 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.435 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -48.49 -38.78 21.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.142 . . . . 0.0 110.289 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.528 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 3.1 t70 -71.53 -69.73 0.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.528 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.75 38.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.325 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.609 HG21 ' HB3' ' A' ' 60' ' ' LEU . 11.7 t -106.63 101.59 12.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.437 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.5 m-20 -50.17 -177.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.821 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -74.79 -37.49 62.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.99 -53.29 10.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.334 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.38 -35.7 13.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.712 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.91 -58.34 4.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.61 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -48.27 -24.26 1.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 108.293 -179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.431 ' N ' ' C ' ' A' ' 70' ' ' ILE . . . -70.49 -48.36 56.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.686 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -50.28 -71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.415 1.072 . . . . 0.0 109.35 179.913 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.435 HD11 HG23 ' A' ' 70' ' ' ILE . 0.0 OUTLIER -63.88 -5.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.531 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.6 t60 54.53 43.96 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.61 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.94 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.25 21.2 3.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 108.265 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' CYS . . . . . 0.428 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -47.67 -23.71 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.092 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.514 ' HA ' HD22 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -62.82 -76.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.36 1.038 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 8' ' ' CYS . . . . . 0.401 ' C ' ' N ' ' A' ' 10' ' ' GLY . 12.5 p -52.94 -58.57 6.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 108.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' THR . . . . . 0.648 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -48.59 -21.32 0.56 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.401 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -78.69 -36.46 29.25 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.982 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.72 -39.81 21.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 109.236 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.726 HG21 ' HA ' ' A' ' 67' ' ' ALA . 1.6 mp -49.64 -53.93 8.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -52.28 -34.86 48.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -71.23 -24.41 62.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.863 HD22 HG22 ' A' ' 27' ' ' VAL . 54.4 mt -70.88 -26.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.816 ' HG3' HD13 ' A' ' 61' ' ' ILE . 1.0 OUTLIER -75.8 -22.35 56.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.7 -3.99 12.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.773 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -54.21 -92.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.221 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.96 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -97.68 -51.45 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.914 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.627 HG23 ' O ' ' A' ' 20' ' ' THR . 5.6 t 31.31 39.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.482 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 t -134.9 -47.35 0.73 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.472 1.108 . . . . 0.0 110.439 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.415 ' C ' ' H ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER 178.39 -32.29 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.449 ' O ' HD23 ' A' ' 19' ' ' LEU . . . -72.46 47.5 1.15 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.515 1.134 . . . . 0.0 111.102 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.415 ' H ' ' C ' ' A' ' 22' ' ' LYS . . . -57.84 -40.0 79.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.462 0.742 . . . . 0.0 109.356 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -59.53 -29.54 67.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.496 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.85 -18.34 64.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 0.0 109.365 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.863 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -68.16 -53.37 29.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.02 -26.01 67.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -66.56 -34.09 77.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.665 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -86.9 -30.36 21.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.923 HD13 HG21 ' A' ' 54' ' ' ILE . 4.8 mt -65.56 -21.0 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.453 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -75.52 -42.44 52.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.954 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 -29.18 67.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -81.02 -50.86 9.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.618 1.199 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.455 ' C ' ' N ' ' A' ' 37' ' ' LYS . 0.5 OUTLIER -70.38 -22.62 62.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 108.307 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.453 ' N ' ' O ' ' A' ' 32' ' ' SER . 10.8 t-20 -39.16 -30.61 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.455 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -89.47 51.13 2.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -123.19 -107.95 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 38.37 46.88 0.97 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.566 1.166 . . . . 0.0 110.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.619 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -151.66 -116.62 0.72 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.475 1.11 . . . . 0.0 111.035 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.484 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.71 -34.23 58.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 0.745 . . . . 0.0 111.054 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.788 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.01 -10.75 10.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.619 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.72 -60.85 0.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.594 1.184 . . . . 0.0 109.319 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.651 HG23 HD23 ' A' ' 45' ' ' LEU . 5.8 t -65.66 -26.58 67.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.07 -40.69 87.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.128 . . . . 0.0 109.261 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -65.95 -49.51 67.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 108.357 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.0 m -52.25 -29.68 24.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.426 179.918 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.59 ' HB3' HG22 ' A' ' 74' ' ' ILE . 3.5 mmtm -60.64 -56.89 15.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.417 ' HA ' HG21 ' A' ' 74' ' ' ILE . 20.0 t -47.5 -39.09 6.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.65 -59.32 4.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.2 t0 -48.71 -36.1 15.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.583 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 73.9 t80 -77.14 -58.01 3.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.437 1.086 . . . . 0.0 111.049 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.472 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.72 103.38 1.48 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.441 1.088 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.923 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.93 -38.53 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -67.56 -34.68 77.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.3 mmtp -58.98 -54.2 49.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.313 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 1.042 HD22 HG23 ' A' ' 70' ' ' ILE . 9.9 mt -52.35 -42.97 64.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 96.2 mt -59.38 -42.37 87.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -58.69 -22.64 57.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.266 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.775 ' HB3' HG21 ' A' ' 65' ' ' VAL . 40.8 mt -75.54 -59.4 2.77 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.573 1.17 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.816 HD13 ' HG3' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -38.51 -34.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.1 mm-40 -53.79 -51.38 63.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.256 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.53 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.0 OUTLIER -69.25 -60.85 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 160.87 82.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 109.298 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.775 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.1 t -141.08 93.05 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.5 OUTLIER -48.42 178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.726 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -62.79 -44.4 96.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 68' ' ' ASN . . . . . 0.467 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.5 t-20 -59.81 -58.84 6.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.98 -32.36 6.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 1.042 HG23 HD22 ' A' ' 57' ' ' LEU . 19.4 mm -78.37 -33.45 17.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.706 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.2 OUTLIER -90.24 15.05 11.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 0.0 108.269 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -106.61 -47.95 3.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.227 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.583 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 9.3 tmtt? -55.09 -58.56 7.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.902 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.97 -9.69 3.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.365 179.917 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.4 t60 65.84 20.49 11.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.562 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.883 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -53.68 -101.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.228 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 76' ' ' ALA . 16.1 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 108.285 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -81.32 -15.14 56.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.07 -69.1 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 13.9 p -56.41 -55.71 30.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 108.241 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' THR . . . . . 1.042 HG23 ' HB3' ' A' ' 67' ' ' ALA . 22.2 m -50.03 -21.15 1.14 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.531 1.144 . . . . 0.0 110.363 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.39 -35.2 38.01 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.96 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.07 -39.17 19.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 0.745 . . . . 0.0 109.259 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ILE . . . . . 0.607 ' N ' HD12 ' A' ' 11' ' ' LEU . 43.4 mm -49.92 -53.69 9.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 16.2 m-20 -56.72 -32.34 65.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.376 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' THR . . . . . 0.555 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -70.63 -27.67 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.371 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.79 HD22 HG22 ' A' ' 27' ' ' VAL . 67.5 mt -67.92 -27.06 66.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 109.354 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.576 ' O ' HG21 ' A' ' 20' ' ' THR . 1.2 mt-10 -69.72 -26.78 64.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.289 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 46.0 t30 -109.79 -16.7 13.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 1.053 HD23 HD11 ' A' ' 19' ' ' LEU . 7.7 tp -44.81 -85.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 1.053 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -116.56 -55.6 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 20' ' ' THR . . . . . 0.576 HG21 ' O ' ' A' ' 16' ' ' GLU . 5.1 t 32.87 38.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER 176.82 -41.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.45 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -53.04 -54.75 30.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.727 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 173.63 -29.52 0.09 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ALA . . . . . 0.727 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 89.76 14.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.3 m-20 -84.97 -43.21 14.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.722 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.49 -15.24 60.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.279 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 27' ' ' VAL . . . . . 0.79 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -64.46 -53.01 47.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.087 . . . . 0.0 109.311 179.949 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -68.14 -12.51 61.04 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.507 1.129 . . . . 0.0 109.365 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.06 -35.98 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.389 1.056 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.715 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.7 OUTLIER -91.18 -25.32 19.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 110.984 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.66 HD12 HG13 ' A' ' 27' ' ' VAL . 55.2 mt -74.81 -31.95 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.05 -48.92 40.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.994 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -57.45 -38.52 74.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.715 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 8.8 mt -75.46 -51.26 13.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 109.373 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' CYS . . . . . 0.417 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.0 t -64.39 -14.04 54.31 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 22.0 t-20 -78.81 54.46 1.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.599 1.187 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.81 45.9 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ALA . . . . . 0.827 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -114.56 -100.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.391 1.057 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 54.59 48.15 21.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -171.66 -138.57 2.58 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.449 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 3.2 t80 -56.54 -27.84 58.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 110.998 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' ILE . . . . . 0.827 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -87.52 -11.31 10.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.33 -60.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' THR . . . . . 0.471 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.8 m -66.07 -25.05 66.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.442 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' LEU . . . . . 0.896 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.5 mt -69.23 -39.73 78.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.899 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.421 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.4 t -68.45 -61.02 2.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.347 179.923 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.8 m -58.28 -15.39 10.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 48' ' ' LYS . . . . . 0.471 ' CG ' ' O ' ' A' ' 44' ' ' THR . 2.9 mmtm -65.97 -59.82 3.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' VAL . . . . . 0.721 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -50.56 -46.24 27.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' LEU . . . . . 0.486 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.23 -54.02 51.71 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.58 -40.64 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' PHE . . . . . 0.601 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 57.4 t80 -71.87 -55.43 7.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.043 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.04 105.85 1.69 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 54' ' ' ILE . . . . . 0.573 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.9 -39.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.438 0.728 . . . . 0.0 109.265 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -62.74 -40.35 96.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 56' ' ' LYS . . . . . 0.492 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 15.1 mmtt -58.83 -54.4 47.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 57' ' ' LEU . . . . . 0.736 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.05 -42.58 8.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 58' ' ' ILE . . . . . 0.452 HD11 HG21 ' A' ' 27' ' ' VAL . 42.7 mt -69.66 -37.15 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.1 OUTLIER -61.58 -42.06 98.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 110.195 -179.951 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 60' ' ' LEU . . . . . 0.756 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.7 mt -59.62 -55.3 36.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.891 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' ILE . . . . . 0.588 HD11 HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -50.96 -49.14 28.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.321 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.416 ' N ' HG22 ' A' ' 61' ' ' ILE . 1.1 mm-40 -50.36 -38.22 41.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.301 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 63' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 7.2 t0 -71.16 -67.24 0.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 mtpt 164.44 41.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' VAL . . . . . 0.658 HG21 ' HB3' ' A' ' 60' ' ' LEU . 20.1 t -104.21 113.51 41.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 66' ' ' ASP . . . . . 0.432 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.0 OUTLIER -49.94 -179.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 1.042 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -82.58 -38.58 23.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -75.3 -47.87 25.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.394 1.059 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 69' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.94 -39.65 63.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 70' ' ' ILE . . . . . 0.756 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -69.91 -45.51 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.3 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 71' ' ' CYS . . . . . 0.831 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -65.05 -12.04 46.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 108.302 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 72' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -77.84 -47.93 17.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 73' ' ' LYS . . . . . 0.747 ' HE3' HD11 ' A' ' 60' ' ' LEU . 10.1 ttmm -50.3 -60.45 2.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.09 . . . . 0.0 109.22 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 74' ' ' ILE . . . . . 0.488 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.05 15.37 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 75' ' ' HIS . . . . . 0.488 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.6 m-70 33.22 42.84 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 76' ' ' ALA . . . . . 0.896 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.05 1.87 26.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 77' ' ' CYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 40.7 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 108.351 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.4 mp0 60.16 47.04 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 0.738 . . . . 0.0 110.258 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.867 ' O ' HD22 ' A' ' 4' ' ' LEU . 0.4 OUTLIER -82.81 -63.11 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.867 HD22 ' O ' ' A' ' 3' ' ' ILE . 0.6 OUTLIER -147.97 46.77 1.08 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' CYS . 8.5 m -67.76 -55.37 13.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 108.265 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.438 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.6 OUTLIER -39.46 -31.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.684 ' HB2' HD12 ' A' ' 4' ' ' LEU . 2.3 tt -71.98 -54.72 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.77 -79.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 108.284 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.473 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 54.9 p -40.56 -25.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.439 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.66 -39.21 30.09 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.515 1.135 . . . . 0.0 110.993 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.04 -38.55 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 0.745 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.583 ' N ' HD12 ' A' ' 11' ' ' LEU . 39.7 mm -50.59 -54.07 10.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -53.96 -33.58 57.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.569 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.46 -29.73 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.412 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.771 HD11 HD11 ' A' ' 11' ' ' LEU . 21.3 mt -67.4 -22.84 65.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -73.51 -24.03 60.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.575 1.172 . . . . 0.0 110.313 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -118.26 -6.21 10.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.038 HD23 HD11 ' A' ' 19' ' ' LEU . 9.5 tp -52.72 -87.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.038 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -118.68 -59.71 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.232 -179.897 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.501 ' C ' ' O ' ' A' ' 19' ' ' LEU . 13.5 t 30.18 42.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.353 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.5 t -176.6 -45.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.457 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.414 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.0 OUTLIER -58.91 -60.87 3.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.295 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.772 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -171.76 -37.39 0.03 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.798 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 95.47 16.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -84.35 -40.23 18.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.46 -14.06 60.13 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.927 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -66.01 -52.73 45.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.263 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.547 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -71.52 -17.41 62.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.381 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.07 -36.36 40.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.759 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -89.26 -32.07 17.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.966 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.2 mt -68.5 -27.93 38.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.495 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -70.63 -51.07 30.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.0 t -55.15 -41.1 71.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.759 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mt -71.94 -54.3 10.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -61.52 -16.29 46.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 108.244 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.495 ' N ' ' O ' ' A' ' 32' ' ' SER . 20.7 t-20 -81.14 51.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.74 38.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.757 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -107.26 -88.76 0.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 42.75 50.89 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -172.07 -139.82 2.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.53 1.144 . . . . 0.0 111.037 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.47 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.5 t80 -57.63 -28.59 63.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 0.0 110.975 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.772 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.41 -9.67 11.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 1.074 . . . . 0.0 109.277 -179.901 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.68 -62.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.625 HG23 HD23 ' A' ' 45' ' ' LEU . 8.6 t -64.7 -26.1 68.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.375 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.772 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.8 OUTLIER -67.89 -40.08 83.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.254 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.9 t -65.98 -58.17 6.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.282 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 1.3 m -60.12 -14.38 16.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.421 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -67.24 -52.61 38.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.473 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -58.8 -46.69 90.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.462 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.5 -48.56 80.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -58.94 -35.53 73.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.341 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.58 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -76.72 -54.6 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 111.046 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.6 104.68 1.47 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.443 1.09 . . . . 0.0 111.039 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.767 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.55 -39.21 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 0.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.33 -33.49 75.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 59' ' ' GLN . 18.8 mmtt -62.31 -54.57 38.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.957 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -47.12 -39.92 14.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.633 HD11 HG21 ' A' ' 27' ' ' VAL . 53.2 mt -72.36 -32.01 40.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.391 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 56' ' ' LYS . 2.4 mt-30 -65.43 -43.71 89.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.295 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.978 HD12 ' CD1' ' A' ' 70' ' ' ILE . 12.4 mt -56.35 -49.51 74.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.412 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -53.53 -49.32 55.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.412 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 0.9 OUTLIER -46.47 -36.84 7.03 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.517 1.136 . . . . 0.0 110.246 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 0.7 OUTLIER -74.58 -70.85 0.38 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.549 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 171.55 40.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.148 . . . . 0.0 109.245 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 22.0 t -105.81 108.36 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.549 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -50.3 -177.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.429 1.081 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.476 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -80.27 -22.23 41.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.405 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t-20 -82.65 -58.8 2.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.86 -33.81 18.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.978 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -74.39 -34.37 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.755 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.5 t -75.06 -66.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 108.258 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -41.2 -29.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.256 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.499 ' C ' ' H ' ' A' ' 75' ' ' HIS . 6.9 tmtt? -51.06 -71.1 0.07 Allowed 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.912 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -66.45 1.15 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.546 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 0.5 OUTLIER 69.13 81.97 0.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.653 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.764 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -128.33 5.93 5.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.588 1.18 . . . . 0.0 109.251 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.551 0 O-C-N 124.502 1.126 . . . . 0.0 108.364 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -137.89 73.5 1.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 0.765 . . . . 0.0 110.309 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.548 HG22 ' N ' ' A' ' 4' ' ' LEU . 1.7 mt -40.14 -66.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.625 1.203 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.548 ' N ' HG22 ' A' ' 3' ' ' ILE . 0.6 OUTLIER -135.48 30.51 3.2 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.568 ' N ' ' O ' ' A' ' 77' ' ' CYS . 3.3 t -70.1 -63.41 1.09 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.123 . . . . 0.0 108.306 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -61.35 -21.77 64.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -70.13 -53.38 17.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.35 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.565 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -68.12 -76.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 108.29 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.42 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 57.7 p -40.06 -25.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.477 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.48 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -79.7 -40.36 15.18 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.993 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.96 -33.68 59.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 109.274 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.73 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 44.3 mm -57.63 -58.23 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.8 m-20 -54.13 -41.53 68.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.92 -1.66 26.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.926 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.945 HD13 HD13 ' A' ' 11' ' ' LEU . 0.9 OUTLIER -96.15 -30.84 13.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.67 -19.79 42.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 0.0 110.325 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 66.4 t30 -110.82 -1.11 16.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.846 HD22 HG23 ' A' ' 27' ' ' VAL . 1.9 tp -49.14 -89.6 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.979 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -100.2 -47.42 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.545 ' O ' ' HB ' ' A' ' 21' ' ' THR . 3.5 t 42.62 22.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.403 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.645 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 165.12 -41.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.425 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.517 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -55.02 -25.59 31.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.632 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 140.73 114.12 1.09 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.963 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.496 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.29 -9.04 36.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 0.746 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.407 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 6.2 m-20 -79.21 -34.45 42.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.481 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.79 -19.79 65.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -62.11 -52.75 56.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.558 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 2.3 pttm -59.77 -14.85 16.41 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -76.82 -34.1 57.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.866 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -85.4 -30.29 23.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.11 . . . . 0.0 110.992 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.682 HD11 HD21 ' A' ' 15' ' ' LEU . 5.1 mt -63.79 -67.46 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.451 ' C ' ' O ' ' A' ' 31' ' ' ILE . 21.5 m -35.42 -35.83 0.06 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 31' ' ' ILE . 0.1 OUTLIER -59.67 -60.69 3.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.2 mp -67.63 -39.59 84.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.354 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -63.27 -26.14 68.64 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' ASN . 30.6 t30 -77.62 54.34 1.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 33.6 tttp -159.34 41.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.465 ' CB ' ' HB ' ' A' ' 42' ' ' ILE . . . -132.33 -98.8 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.4 m 60.4 55.03 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.014 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.729 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . 175.48 -93.46 0.09 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.019 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.477 ' CE2' HD12 ' A' ' 3' ' ' ILE . 1.3 t80 -76.48 -42.07 44.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 0.713 . . . . 0.0 110.928 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.749 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -88.33 -12.22 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.729 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.57 -58.99 0.69 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.487 HG23 HD23 ' A' ' 45' ' ' LEU . 4.7 t -67.94 -25.39 65.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 110.413 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.018 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.8 mt -68.95 -38.19 79.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.224 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.434 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.8 t -68.69 -59.06 3.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 108.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 m -57.76 -16.81 12.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 0.0 110.418 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -66.46 -56.9 8.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.717 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -52.77 -45.83 50.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -179.912 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.85 -51.54 69.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -57.74 -32.6 67.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.55 ' HD2' HD12 ' A' ' 57' ' ' LEU . 64.7 t80 -79.01 -53.16 7.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 111.014 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.42 104.92 1.92 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.441 HG21 ' HB3' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.6 -37.87 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 0.766 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.07 -36.92 85.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 109.362 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 59' ' ' GLN . 16.9 mmtt -60.89 -54.64 42.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.858 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.66 -45.45 14.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 -179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.409 HD13 ' HA ' ' A' ' 58' ' ' ILE . 45.7 mm -64.28 -34.05 66.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.544 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 39.3 tt0 -64.62 -54.49 31.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 1.062 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.1 mt -45.57 -41.32 9.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -68.64 -37.35 77.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.6 mm-40 -54.67 -47.09 74.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.795 ' OD2' HG23 ' A' ' 65' ' ' VAL . 0.2 OUTLIER -70.53 -63.34 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.5 OUTLIER 162.34 68.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.795 HG23 ' OD2' ' A' ' 63' ' ' ASP . 22.6 t -129.84 106.41 13.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.358 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.494 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -47.93 178.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.73 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -77.42 -28.6 52.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -82.55 -40.93 20.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -63.77 -36.13 82.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.062 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -73.73 -45.85 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.28 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.822 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.7 t -60.26 -43.59 96.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -48.66 -48.58 39.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.513 ' HE3' ' CD1' ' A' ' 52' ' ' PHE . 0.1 OUTLIER -43.18 -65.97 0.43 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.478 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -80.09 19.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.478 ' C ' ' O ' ' A' ' 74' ' ' ILE . 0.8 OUTLIER 33.57 52.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.586 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 1.018 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -97.87 31.41 2.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.568 ' O ' ' N ' ' A' ' 5' ' ' CYS . 38.3 t . . . . . 0 C--N 1.325 -0.486 1 CA-C-O 130.47 4.938 . . . . 0.0 108.363 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.604 ' H3 ' HD11 ' A' ' 45' ' ' LEU . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.067 -0.813 . . . . 0.0 111.067 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.506 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 7.4 tt0 86.26 -4.6 0.76 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.483 0.755 . . . . 0.0 110.323 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.855 HD11 ' CE1' ' A' ' 41' ' ' PHE . 0.5 OUTLIER -73.13 -37.9 53.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -174.25 61.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.454 ' C ' ' N ' ' A' ' 7' ' ' LEU . 6.1 m -47.5 -46.03 26.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 108.344 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.418 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 59.0 t30 -41.76 -27.92 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.9 tp -64.71 -87.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.581 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.82 -74.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 108.336 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.48 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 30.4 p -38.49 -28.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -74.43 -41.17 37.78 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.949 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -74.57 -39.44 62.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 0.81 . . . . 0.0 109.283 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.693 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 50.6 mm -49.56 -52.44 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -54.69 -34.16 61.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.536 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -69.18 -32.01 71.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 110.434 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.86 HD21 HD13 ' A' ' 11' ' ' LEU . 15.2 mt -65.94 -21.3 66.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.359 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -68.48 -29.06 67.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.361 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -114.83 -14.32 11.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.286 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.05 HD23 ' CD1' ' A' ' 19' ' ' LEU . 7.0 tp -46.73 -82.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.05 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -105.31 -37.55 6.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.521 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.8 t 44.35 52.13 7.4 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.519 1.137 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.521 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.9 m 84.63 113.6 0.05 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 110.395 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mtmt 171.12 -69.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.643 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -129.33 -50.74 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.643 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.71 3.38 2.13 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 0.789 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 69.3 m-20 -85.9 -35.15 20.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.1 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.532 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.53 -13.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.918 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -72.1 -53.63 19.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.557 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 9.0 pttt -72.29 -15.8 61.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.379 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -83.26 -31.21 27.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.669 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -94.12 -25.94 16.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 27' ' ' VAL . 4.1 mt -75.53 -30.04 21.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.502 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -75.32 -46.83 30.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.936 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.14 -36.04 72.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.1 . . . . 0.0 109.92 -179.872 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.669 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 13.7 mt -81.38 -45.52 15.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.466 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 5.9 t -71.86 -6.85 44.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 108.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.6 t30 -72.24 56.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.257 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -170.65 36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.235 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -111.21 -89.35 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 38' ' ' ALA . 2.5 m 37.32 42.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.42 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -166.24 -121.56 0.57 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.855 ' CE1' HD11 ' A' ' 3' ' ' ILE . 2.4 t80 -61.93 -33.3 74.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.767 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.758 ' N ' HD13 ' A' ' 42' ' ' ILE . 0.0 OUTLIER -86.41 -13.92 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.282 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.19 -62.1 0.46 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.526 HG23 HD23 ' A' ' 45' ' ' LEU . 3.7 t -63.77 -26.74 68.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.399 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.959 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.9 mt -69.01 -42.92 75.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.407 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 2.2 t -67.81 -59.02 3.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 108.304 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.0 m -57.15 -17.77 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.547 ' HD3' HG22 ' A' ' 74' ' ' ILE . 1.3 mmpp? -65.52 -59.1 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.543 HG13 HD13 ' A' ' 57' ' ' LEU . 6.0 t -49.26 -39.14 12.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.407 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.4 mt -64.77 -62.4 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.24 -35.06 7.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.692 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 69.4 t80 -77.85 -55.72 5.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.99 103.28 1.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.442 1.089 . . . . 0.0 110.973 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.404 HG21 HG13 ' A' ' 27' ' ' VAL . 0.9 OUTLIER -45.0 -38.23 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.773 . . . . 0.0 109.251 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -42.52 98.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.317 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.9 mmtt -57.31 -53.53 57.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.78 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.2 -44.1 7.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.5 mp -67.85 -40.64 83.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.5 mm-40 -56.26 -41.46 75.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.812 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.9 mt -60.5 -57.69 11.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -49.09 -49.38 16.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.57 1.169 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.431 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -49.21 -37.59 23.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.515 ' O ' ' CE ' ' A' ' 64' ' ' LYS . 1.0 OUTLIER -73.23 -66.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.515 ' CE ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 166.92 42.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.627 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.3 t -109.13 107.94 24.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.235 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.483 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 3.7 m-20 -50.37 -177.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.887 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.693 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.47 -31.47 32.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -77.06 -55.34 5.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.391 1.057 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.507 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.45 -38.21 28.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.812 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -71.92 -48.51 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.463 ' HB2' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -59.64 -19.04 46.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.261 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.507 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.87 -44.23 56.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.576 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 9.8 tmtm? -52.36 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.547 HG22 ' HD3' ' A' ' 48' ' ' LYS . 0.0 OUTLIER -65.31 -4.35 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.1 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.565 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 14.6 t60 56.3 36.05 26.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.65 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.959 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -92.04 18.67 7.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.735 ' O ' ' O ' ' A' ' 76' ' ' ALA . 6.1 t . . . . . 0 C--N 1.325 -0.473 1 CA-C-O 130.489 4.947 . . . . 0.0 108.242 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 N-CA-C 111.044 -0.822 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.4 pm0 -166.43 85.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 0.759 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.801 ' O ' HD22 ' A' ' 4' ' ' LEU . 72.1 mt -44.83 -70.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.801 HD22 ' O ' ' A' ' 3' ' ' ILE . 3.7 mm? -130.77 21.72 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.156 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.489 ' O ' HG23 ' A' ' 9' ' ' THR . 0.7 OUTLIER -65.78 -71.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.3 t30 -40.62 -28.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.47 ' HG ' ' CD1' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -67.14 -66.93 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.1 p -53.59 -57.16 11.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.589 1.181 . . . . 0.0 108.382 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.661 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 37.4 p -51.04 -24.24 3.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.422 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -79.18 -32.82 37.9 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 0.0 110.949 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.936 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.82 -42.75 17.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 0.741 . . . . 0.0 109.376 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.622 ' N ' HD12 ' A' ' 11' ' ' LEU . 41.9 mm -48.68 -53.4 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -54.86 -33.96 62.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.43 -20.39 60.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.345 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.911 HD11 HD11 ' A' ' 11' ' ' LEU . 29.2 mt -75.11 -24.99 58.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -74.54 -21.35 59.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.9 t30 -119.36 -3.43 10.49 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.814 HD23 HD11 ' A' ' 19' ' ' LEU . 1.4 tp -51.57 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.962 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.27 -37.21 9.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.405 1.066 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.67 ' O ' HG22 ' A' ' 21' ' ' THR . 2.7 t 46.28 66.66 0.91 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.525 1.14 . . . . 0.0 110.388 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.67 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.69 -21.73 0.14 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 19' ' ' LEU . 12.1 tmtt? -62.83 -23.11 67.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.615 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 153.45 93.81 0.1 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.434 1.084 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.428 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -66.18 -13.06 59.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 0.752 . . . . 0.0 109.248 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -77.35 -31.21 54.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -15.71 61.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.322 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.843 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -65.9 -52.77 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.31 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.761 ' HB2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -60.03 -18.84 49.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -73.37 -34.22 65.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.597 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -88.18 -32.7 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.977 HD13 ' CG2' ' A' ' 54' ' ' ILE . 1.9 mt -64.7 -25.15 37.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.589 1.181 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -72.43 -57.67 3.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.3 -28.48 63.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.112 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.468 ' HG ' ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mm? -78.53 -53.75 6.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 0.5 OUTLIER -68.21 -9.53 47.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 108.289 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.423 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.9 t-20 -79.41 52.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.33 65.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -144.94 -88.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.89 56.19 2.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.397 1.06 . . . . 0.0 110.042 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.573 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -162.8 -111.27 0.26 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.682 ' CE1' HD12 ' A' ' 3' ' ' ILE . 1.7 t80 -79.62 -36.48 37.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.777 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.89 -9.58 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.573 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.11 -60.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.215 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.458 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.3 p -65.36 -26.74 68.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.417 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.974 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -66.6 -37.36 84.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.413 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 7.1 t -68.48 -57.5 5.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 108.296 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.3 m -48.31 -22.98 0.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 110.458 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.521 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 4.1 mmtt -68.15 -55.08 13.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.572 ' HA ' HG21 ' A' ' 74' ' ' ILE . 68.8 t -54.26 -51.59 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.244 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.538 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.4 OUTLIER -57.13 -54.28 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -51.31 -37.32 46.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.489 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 68.2 t80 -76.66 -59.2 2.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.584 1.178 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.469 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.4 104.28 1.19 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.506 1.129 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.977 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.87 -40.51 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 0.811 . . . . 0.0 109.295 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.29 -31.23 70.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 13.4 mmtt -62.21 -52.6 63.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.112 HD22 HG23 ' A' ' 70' ' ' ILE . 10.4 mt -52.28 -40.56 61.94 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.407 HD13 ' HA ' ' A' ' 58' ' ' ILE . 21.6 mm -60.15 -40.94 84.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.425 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.2 tt0 -60.81 -22.52 64.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.349 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.742 ' HB3' HG21 ' A' ' 65' ' ' VAL . 33.9 mt -75.48 -58.56 3.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.234 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.423 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.82 -36.35 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.425 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.7 mm-40 -50.77 -55.44 16.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 110.268 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.542 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -64.73 -60.54 2.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.3 OUTLIER 159.91 81.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.76 HG12 HG12 ' A' ' 70' ' ' ILE . 12.9 t -138.99 95.3 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.422 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.9 m-20 -50.23 -178.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.577 1.173 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.661 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -64.18 -47.72 78.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t30 -60.64 -57.69 11.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.379 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.05 -32.03 3.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.112 HG23 HD22 ' A' ' 57' ' ' LEU . 14.4 mm -76.54 -35.51 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.925 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -86.93 6.63 31.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 108.344 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.92 -51.67 4.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.489 ' HD3' ' CE1' ' A' ' 52' ' ' PHE . 9.6 ttmm -51.3 -69.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.826 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.93 -7.04 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.503 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 7.9 t60 50.46 51.79 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.572 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.974 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -87.11 14.92 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 1 CA-C-O 130.456 4.931 . . . . 0.0 108.326 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.044 -0.822 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 40.2 mt-10 60.88 89.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 0.0 110.264 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.451 HD12 ' CE1' ' A' ' 41' ' ' PHE . 14.5 mt -44.81 -47.55 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.423 ' HG ' ' CB ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -171.14 33.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 50.5 m -73.47 -61.72 1.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 108.331 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.411 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.7 m-20 -53.47 -21.06 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.453 HD22 ' HA ' ' A' ' 7' ' ' LEU . 1.7 tm? -70.18 -46.53 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.333 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.564 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -82.67 -76.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.415 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 71.4 p -38.7 -27.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.478 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -77.55 -42.26 18.24 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.977 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -72.83 -32.82 65.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 0.751 . . . . 0.0 109.307 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.768 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 24.6 mm -57.53 -53.62 41.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -55.87 -40.71 73.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -71.22 -17.75 62.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.435 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 1.048 HD21 HD11 ' A' ' 31' ' ' ILE . 1.0 OUTLIER -80.11 -21.29 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -66.6 -27.12 67.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.452 ' O ' ' C ' ' A' ' 18' ' ' LEU . 4.8 t-20 -112.79 -17.81 12.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.126 HD23 ' CD1' ' A' ' 19' ' ' LEU . 4.7 tp -36.26 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.126 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -107.54 -36.91 6.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.165 . . . . 0.0 109.327 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.508 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.0 t 40.65 62.72 1.31 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.333 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.564 ' O ' ' CB ' ' A' ' 22' ' ' LYS . 2.3 m 83.27 111.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.457 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 21' ' ' THR . 2.1 mttt 158.76 -53.22 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 1.004 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -172.1 96.63 0.11 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.541 1.15 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -74.16 14.38 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 0.738 . . . . 0.0 109.259 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.529 ' H ' ' C ' ' A' ' 23' ' ' GLY . 36.2 m-20 -92.78 -30.92 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.437 ' HD2' ' O ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -76.92 -13.47 59.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.942 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -69.62 -52.29 33.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.542 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.85 -17.2 55.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.33 -32.81 55.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.63 ' CE2' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -89.32 -31.78 17.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 1.048 HD11 HD21 ' A' ' 15' ' ' LEU . 2.3 mt -67.25 -28.12 41.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -74.46 -52.51 11.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 66.3 m -58.05 -31.13 66.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.63 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 3.2 mp -79.62 -50.56 10.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -70.93 -6.56 39.49 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 1.082 . . . . 0.0 108.305 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 29.6 t30 -74.03 55.1 0.55 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.25 40.33 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.484 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -110.09 -91.07 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER 38.76 43.66 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.045 -179.925 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -156.74 -138.55 2.55 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.508 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.6 t80 -57.43 -30.91 65.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.427 0.722 . . . . 0.0 111.012 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.761 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.46 -10.5 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.52 -60.6 0.68 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.8 p -65.66 -24.86 67.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.367 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.958 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.4 mt -69.27 -38.91 78.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.446 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.1 t -69.46 -61.47 1.77 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.81 -20.9 2.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.377 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.8 mmpt? -65.58 -58.43 5.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.14 . . . . 0.0 109.295 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.94 HG13 HD13 ' A' ' 57' ' ' LEU . 53.4 t -50.64 -39.22 17.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.446 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.0 OUTLIER -64.7 -62.15 1.75 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.52 -25.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.255 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.633 ' HD2' HD12 ' A' ' 57' ' ' LEU . 74.3 t80 -89.28 -63.42 1.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.405 1.066 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.453 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 134.75 102.24 0.72 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.86 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -48.09 -39.88 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -63.23 -33.56 75.75 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' GLY . 3.0 mttp -66.1 -58.86 4.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.034 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -42.87 -40.27 2.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.778 HD11 HG21 ' A' ' 27' ' ' VAL . 34.6 mt -68.57 -59.93 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.8 tt0 -45.36 -40.22 7.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.214 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 1.067 HD12 HD11 ' A' ' 70' ' ' ILE . 3.5 mt -54.61 -51.29 65.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.12 -48.76 12.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -53.59 -35.53 60.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.505 1.128 . . . . 0.0 110.319 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.62 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 5.2 t0 -70.8 -69.07 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.62 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.9 OUTLIER 170.56 41.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.3 t -117.97 104.79 16.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.53 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.4 m-20 -48.6 -179.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.768 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.13 -22.73 38.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -89.43 -48.22 7.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -56.67 -33.75 66.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.067 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -77.69 -36.69 23.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.752 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -77.83 -1.84 33.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 0.0 108.298 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.05 -40.83 10.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HE2' ' CZ ' ' A' ' 52' ' ' PHE . 0.8 OUTLIER -53.02 -55.54 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.418 1.074 . . . . 0.0 109.23 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.763 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.17 5.87 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.521 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 40.4 t60 52.53 41.11 30.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.958 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -88.36 43.37 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.425 1.078 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 33.2 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 108.277 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.047 -0.821 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -146.58 56.53 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 0.765 . . . . 0.0 110.321 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.702 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 57.8 mt -41.03 -70.91 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.656 ' HG ' HD22 ' A' ' 7' ' ' LEU . 0.1 OUTLIER -132.68 25.97 4.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 109.215 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 8' ' ' CYS . 0.8 OUTLIER -62.98 -73.42 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.427 1.079 . . . . 0.0 108.279 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -39.63 -32.33 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.16 . . . . 0.0 109.265 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.656 HD22 ' HG ' ' A' ' 4' ' ' LEU . 6.3 mp -71.41 -53.35 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -66.4 -78.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.485 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 43.4 p -40.36 -25.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 0.0 110.426 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.66 -39.95 33.18 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 0.0 111.069 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -80.85 -30.64 35.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 0.789 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.58 ' N ' HD12 ' A' ' 11' ' ' LEU . 38.1 mm -59.89 -58.32 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -54.16 -46.16 72.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -68.27 -11.88 60.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.361 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.744 HD12 HD13 ' A' ' 18' ' ' LEU . 0.9 OUTLIER -83.21 -27.62 29.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.55 -25.45 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.263 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -103.99 -4.21 23.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.01 HD22 HG23 ' A' ' 27' ' ' VAL . 7.1 tp -46.01 -88.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.899 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.4 -54.16 2.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.796 HG22 ' O ' ' A' ' 20' ' ' THR . 1.3 m 24.54 51.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.509 1.131 . . . . 0.0 110.43 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.493 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 0.5 OUTLIER 179.48 -52.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.493 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.7 OUTLIER -71.79 -76.1 0.12 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.725 ' O ' ' HB2' ' A' ' 24' ' ' ALA . . . -143.32 -100.17 0.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.034 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 158.01 -26.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 0.804 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -52.55 -27.82 18.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.852 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -72.09 -16.22 62.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.284 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 1.01 HG23 HD22 ' A' ' 18' ' ' LEU . 0.8 OUTLIER -63.71 -51.63 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.527 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -63.41 -19.12 64.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -76.7 -31.4 57.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.135 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.685 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.3 t80 -91.03 -25.22 19.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.733 HD11 HD21 ' A' ' 15' ' ' LEU . 24.3 mt -74.13 -25.42 19.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.488 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.12 -47.91 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 110.022 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -58.19 -33.84 69.71 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.685 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 0.3 OUTLIER -80.52 -48.84 12.18 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.9 t -70.54 -7.1 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.243 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.488 ' N ' ' O ' ' A' ' 32' ' ' SER . 31.7 t30 -71.59 55.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.32 39.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.776 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -103.84 -97.29 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.7 m 40.24 42.52 1.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -160.65 -138.85 2.53 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.702 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 1.7 t80 -55.82 -29.35 59.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 111.051 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.776 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -89.04 -11.62 10.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.3 -59.95 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 77.8 p -65.82 -26.49 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.609 1.193 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.774 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.7 OUTLIER -67.88 -44.72 76.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.6 t -60.6 -55.2 36.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 108.299 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.9 m -62.87 -11.21 16.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.135 . . . . 0.0 110.43 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -48.39 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.693 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.91 -47.57 90.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.474 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.09 -50.59 72.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -58.7 -43.53 90.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.702 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 63.8 t80 -66.39 -50.66 62.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 119.57 104.7 2.09 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.449 1.093 . . . . 0.0 110.928 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.21 -39.73 3.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -62.34 -38.96 91.49 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.6 mmpt? -60.19 -55.45 33.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.393 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.735 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.68 -42.93 7.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.249 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.2 mm -68.66 -38.61 79.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -59.58 -42.33 92.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.248 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 ' HZ ' ' A' ' 52' ' ' PHE . 5.9 mt -60.0 -56.28 23.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -50.99 -45.57 29.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -55.18 -39.85 70.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.557 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 13.6 t0 -69.58 -62.45 1.38 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.557 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.2 OUTLIER 159.69 44.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.631 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.9 t -109.11 109.56 28.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.364 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.441 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -49.92 -179.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.292 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.499 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -80.41 -30.39 37.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.356 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.05 -51.51 9.47 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.435 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.58 -36.04 55.18 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.735 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -74.25 -46.74 43.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.792 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -63.07 -14.02 43.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 108.251 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -79.86 -42.77 23.55 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.58 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 2.7 tmtt? -49.82 -69.97 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.421 ' N ' ' HD3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -61.88 -7.47 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 109.262 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.412 ' H ' ' C ' ' A' ' 73' ' ' LYS . 52.6 t60 65.3 83.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.611 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.792 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -142.11 72.25 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.4 1.063 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.2 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 108.316 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -153.65 43.3 0.57 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 0.725 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.565 HG13 ' CE1' ' A' ' 41' ' ' PHE . 3.1 mm -58.47 -81.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.317 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.461 ' CD2' ' HG ' ' A' ' 7' ' ' LEU . 5.1 mp -126.56 45.78 2.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.61 1.194 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.905 ' O ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER -67.08 -65.95 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.377 1.048 . . . . 0.0 108.309 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.526 ' HA ' ' CG2' ' A' ' 9' ' ' THR . 27.3 t-20 -55.66 -19.11 9.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.461 ' HG ' ' CD2' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -67.71 -79.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.506 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.0 p -48.28 -66.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 108.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.905 HG22 ' O ' ' A' ' 5' ' ' CYS . 14.8 t -43.54 -24.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.437 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -75.25 -38.69 38.68 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.965 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.19 -36.11 27.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.721 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 30.8 mm -50.53 -50.05 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 18.5 m-20 -52.77 -35.66 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -70.17 -28.83 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.807 HD22 ' CG2' ' A' ' 27' ' ' VAL . 31.1 mt -67.61 -22.47 65.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -74.36 -23.88 59.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.245 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -116.43 -7.91 11.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.025 HD23 HD11 ' A' ' 19' ' ' LEU . 8.9 tp -53.06 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.025 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.93 -57.62 2.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.487 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.2 t 31.63 39.49 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.469 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -178.52 -38.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.409 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.44 -62.97 1.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.743 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.13 -32.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.743 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 95.39 21.65 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -90.58 -42.73 10.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.381 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.777 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.1 -15.37 59.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.23 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.819 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -65.39 -52.73 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 109.353 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.545 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -67.92 -14.24 62.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -82.11 -36.77 27.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.789 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.4 OUTLIER -90.76 -24.13 20.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 111.044 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.924 ' CD1' HG21 ' A' ' 54' ' ' ILE . 60.7 mt -73.92 -33.31 36.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -74.36 -48.71 26.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.612 1.195 . . . . 0.0 110.052 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.78 -32.85 69.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.996 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.789 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -81.06 -49.25 11.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.8 t -70.61 -5.93 32.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 108.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 33.6 t-20 -72.19 54.92 0.31 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 tttt -174.71 39.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -105.64 -91.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 40.12 45.11 1.63 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.423 1.077 . . . . 0.0 109.996 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -154.9 -142.03 3.36 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.565 ' CE1' HG13 ' A' ' 3' ' ' ILE . 2.0 t80 -57.06 -30.28 64.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 0.756 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.782 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.75 -11.63 11.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.579 1.174 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.25 -58.84 0.79 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.436 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 5.7 m -67.14 -25.89 66.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.435 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.885 HD13 ' HA ' ' A' ' 76' ' ' ALA . 3.7 mt -67.91 -38.63 83.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.916 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.462 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.6 t -70.7 -60.92 1.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.309 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 87.1 m -53.47 -18.92 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.396 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.468 ' HB3' HG22 ' A' ' 74' ' ' ILE . 6.3 mmtp -65.89 -59.29 4.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.438 ' HA ' HG21 ' A' ' 74' ' ' ILE . 57.6 t -50.97 -41.81 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.462 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 0.8 OUTLIER -62.44 -58.79 6.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 32.9 t70 -47.46 -37.61 12.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.59 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 60.4 t80 -78.75 -53.71 6.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.953 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 117.09 105.78 2.39 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.924 HG21 ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.24 -37.69 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.363 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.471 ' HA ' HD12 ' A' ' 58' ' ' ILE . 1.1 m-20 -63.49 -35.86 81.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.3 OUTLIER -60.27 -57.28 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.24 -179.899 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.07 HD22 HG23 ' A' ' 70' ' ' ILE . 11.2 mt -51.59 -40.77 60.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.471 HD12 ' HA ' ' A' ' 55' ' ' ASP . 51.5 mt -60.04 -43.04 91.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.433 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.4 tm0? -58.83 -20.83 54.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.928 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.814 ' HB3' HG21 ' A' ' 65' ' ' VAL . 21.7 mt -77.17 -59.76 2.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.507 HD12 HG13 ' A' ' 70' ' ' ILE . 0.1 OUTLIER -38.38 -31.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.348 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 60' ' ' LEU . 1.2 mm-40 -54.19 -50.91 65.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -70.06 -61.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.549 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 16.3 mttt 160.02 81.08 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 0.0 109.229 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.814 HG21 ' HB3' ' A' ' 60' ' ' LEU . 6.0 t -136.05 102.47 3.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 0.0 109.281 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.419 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.51 177.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.721 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -70.44 -45.59 65.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.492 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.9 t-20 -62.44 -57.19 12.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.418 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -48.12 -33.39 8.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.317 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.07 HG23 HD22 ' A' ' 57' ' ' LEU . 8.8 mm -72.4 -32.85 43.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.863 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -84.61 -2.92 58.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 108.327 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -84.07 -45.09 13.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.663 ' CE ' HD11 ' A' ' 60' ' ' LEU . 7.8 ttmm -54.58 -57.65 10.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.789 HD11 HD11 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -79.54 8.96 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.544 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 6.5 t60 38.41 45.6 0.85 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 109.567 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.43 27.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 18.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.34 179.96 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -171.93 64.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 0.773 . . . . 0.0 110.346 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.565 HD13 ' CD1' ' A' ' 41' ' ' PHE . 62.1 mt -49.64 -62.57 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.414 HD22 HG21 ' A' ' 42' ' ' ILE . 7.7 tp -152.66 43.88 0.67 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 5.5 t -89.6 -68.74 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.085 . . . . 0.0 108.328 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -57.06 -27.01 61.32 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 0.0 109.295 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.432 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -73.03 -49.7 27.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.58 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -65.4 -82.75 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.359 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' THR . . . . . 1.021 HG23 ' CB ' ' A' ' 67' ' ' ALA . 1.8 m -38.75 -28.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.59 -40.83 52.87 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.606 1.192 . . . . 0.0 111.021 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.981 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -77.18 -34.62 56.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.482 0.754 . . . . 0.0 109.34 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.564 ' N ' HD12 ' A' ' 11' ' ' LEU . 44.3 mm -50.19 -52.7 13.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.1 m-20 -58.05 -33.31 68.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.76 -25.24 63.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.37 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 1.143 HD22 HG22 ' A' ' 27' ' ' VAL . 75.1 mt -68.98 -32.11 71.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.409 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.9 OUTLIER -72.13 -23.25 61.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 1.078 . . . . 0.0 110.248 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -110.78 -5.22 15.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 HD11 ' A' ' 19' ' ' LEU . 0.8 OUTLIER -57.06 -88.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.239 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.953 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -99.09 -47.7 5.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.56 ' O ' ' HB ' ' A' ' 21' ' ' THR . 4.7 t 41.12 24.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.47 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.658 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 163.78 -42.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.412 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 11.1 mptt -53.79 -29.71 41.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.491 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 143.34 110.72 0.76 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.44 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -61.49 -14.68 31.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 0.0 109.263 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -73.75 -36.2 65.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.425 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -17.12 64.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.369 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 1.143 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -65.04 -52.75 49.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -57.78 -19.32 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.28 -36.16 66.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.626 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -86.49 -29.31 22.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 111.008 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.502 ' CD1' HG13 ' A' ' 27' ' ' VAL . 63.4 mt -68.66 -33.42 59.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.458 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -74.3 -41.75 60.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 109.958 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.11 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 0.0 110.009 -179.966 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.566 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 2.4 mp -79.05 -49.51 12.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.68 -26.39 67.01 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 32' ' ' SER . 13.4 t-20 -43.69 -27.48 0.32 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.431 ' N ' ' C ' ' A' ' 35' ' ' CYS . 19.3 mttt -83.91 49.04 1.54 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.589 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -117.56 -97.92 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 38.08 40.88 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 110.025 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.446 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -152.37 -131.49 1.7 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.565 ' CD1' HD13 ' A' ' 3' ' ' ILE . 2.2 t80 -63.45 -30.88 71.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.795 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.756 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.38 -11.18 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.3 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.457 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.32 -59.83 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.5 p -66.47 -26.86 67.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.448 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.914 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.05 -39.82 86.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -67.16 -50.54 60.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 108.291 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.406 ' HA ' ' CD1' ' A' ' 50' ' ' LEU . 2.8 m -53.35 -27.32 22.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.38 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.477 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -62.35 -59.52 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.4 t -43.88 -39.47 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.317 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.406 ' CD1' ' HA ' ' A' ' 47' ' ' THR . 0.7 OUTLIER -66.09 -44.41 84.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 48' ' ' LYS . 0.2 OUTLIER -62.21 -37.04 83.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.488 ' HD2' HD12 ' A' ' 57' ' ' LEU . 55.6 t80 -75.72 -50.94 13.85 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.471 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 118.26 105.9 2.28 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.402 HD12 ' H ' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -46.8 -38.53 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 0.0 109.353 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.59 -35.73 80.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.394 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 53' ' ' GLY . 7.2 mttt -61.69 -58.7 7.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -41.45 -41.17 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 9.7 mm -70.01 -51.95 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.37 179.892 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.73 -41.04 14.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.928 HD12 HD11 ' A' ' 70' ' ' ILE . 14.9 mt -61.41 -59.64 4.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.553 HD11 HG22 ' A' ' 12' ' ' ILE . 0.1 OUTLIER -48.05 -44.82 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.367 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -54.28 -38.69 66.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.291 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.578 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.6 OUTLIER -74.08 -63.76 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.578 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 ttmt 157.48 64.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.644 HG21 ' HB3' ' A' ' 60' ' ' LEU . 25.7 t -122.89 115.06 44.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.361 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.427 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.04 178.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 1.021 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -82.62 -35.6 26.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -74.07 -50.8 18.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.604 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -51.53 -44.89 62.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.928 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -66.47 -35.35 74.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.828 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -83.72 5.6 24.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.57 1.168 . . . . 0.0 108.252 -179.948 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.604 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -90.48 -43.45 10.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.702 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -57.14 -58.74 6.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.669 HD13 ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -80.35 10.58 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.305 -179.933 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.504 ' C ' ' O ' ' A' ' 74' ' ' ILE . 2.3 m-70 32.17 50.13 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.566 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.914 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.79 8.12 21.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.242 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 37.4 t . . . . . 0 C--N 1.325 -0.472 1 CA-C-O 130.44 4.924 . . . . 0.0 108.32 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 78.54 40.15 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.573 0.807 . . . . 0.0 110.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.583 HD11 ' CE1' ' A' ' 41' ' ' PHE . 1.0 OUTLIER -60.73 -66.18 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.503 1.127 . . . . 0.0 109.199 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.563 HD22 HD12 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -149.92 48.1 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.442 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -48.76 -46.41 41.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.273 179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.414 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 38.4 t30 -45.2 -24.73 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.563 HD12 HD22 ' A' ' 4' ' ' LEU . 5.8 tt -64.35 -72.9 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.406 ' C ' ' N ' ' A' ' 10' ' ' GLY . 18.3 p -48.86 -56.5 8.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.777 HG22 ' C ' ' A' ' 67' ' ' ALA . 7.1 p -51.25 -18.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.447 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.406 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -81.62 -36.53 19.48 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.447 1.092 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.978 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.66 -32.77 23.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.232 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 33.9 mm -58.35 -57.21 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.367 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 6.7 m-80 -54.37 -46.26 72.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -70.49 -5.62 30.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.538 1.148 . . . . 0.0 110.377 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.767 HD12 HD13 ' A' ' 18' ' ' LEU . 1.0 OUTLIER -90.77 -27.52 18.85 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.37 -25.38 65.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -103.2 -3.84 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.906 HD22 HG23 ' A' ' 27' ' ' VAL . 4.6 tp -50.02 -90.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.9 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.54 -55.83 2.38 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.46 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.8 t 34.04 37.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.364 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.69 -40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.352 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.443 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.8 OUTLIER -58.13 -58.54 8.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.744 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 176.48 -30.32 0.08 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.847 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 89.32 27.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 0.788 . . . . 0.0 109.335 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -98.08 -36.33 10.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.587 1.18 . . . . 0.0 109.322 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.666 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.95 -14.38 62.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.324 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.906 HG23 HD22 ' A' ' 18' ' ' LEU . 2.3 p -67.04 -53.09 36.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.54 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -65.6 -12.88 57.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -82.98 -37.38 24.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.788 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.0 OUTLIER -86.02 -29.6 23.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 0.0 111.055 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.754 HD11 HG22 ' A' ' 27' ' ' VAL . 49.4 mt -69.05 -34.41 63.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.343 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 22.1 m -75.87 -34.13 60.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 109.973 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.3 OUTLIER -68.64 -38.2 80.3 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.583 1.177 . . . . 0.0 109.994 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.788 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 9.6 mt -80.43 -44.93 18.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.451 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.5 t -69.96 -25.96 63.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.1 . . . . 0.0 108.283 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.9 t30 -41.57 -28.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 35' ' ' CYS . 11.1 pttp -86.17 48.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.52 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -116.2 -104.65 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 19.4 t 41.34 48.89 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.039 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.519 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -159.67 -113.57 0.34 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.549 1.156 . . . . 0.0 111.054 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.583 ' CE1' HD11 ' A' ' 3' ' ' ILE . 1.7 t80 -77.89 -33.65 51.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 111.029 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.798 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.05 -11.18 10.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.519 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.92 -60.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.32 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.0 p -65.77 -27.18 68.1 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.491 1.12 . . . . 0.0 110.411 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.902 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.14 -40.28 86.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.97 -49.82 59.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.6 m -60.84 -19.78 60.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 110.457 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 11.7 mttp -68.06 -46.36 71.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 109.384 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.552 HG22 HD11 ' A' ' 57' ' ' LEU . 4.1 t -59.13 -42.49 86.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.422 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -65.6 -48.65 71.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.917 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -33.21 70.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 56' ' ' LYS . 53.8 t80 -76.89 -56.9 4.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.99 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.48 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.12 104.24 1.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -44.49 -39.1 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -63.18 -40.92 98.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.461 1.101 . . . . 0.0 109.358 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -55.33 -55.77 27.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.552 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -43.26 -46.65 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.599 HD13 ' HB1' ' A' ' 24' ' ' ALA . 7.7 mt -65.48 -38.66 82.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.593 1.183 . . . . 0.0 109.354 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -60.09 -41.45 92.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.592 1.182 . . . . 0.0 110.261 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 1.063 HD12 ' CD1' ' A' ' 70' ' ' ILE . 5.8 mt -61.42 -57.28 12.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.358 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.433 HD11 ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -52.91 -43.82 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.31 -40.1 64.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.563 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 3.1 t0 -73.74 -64.48 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.594 ' CG ' ' O ' ' A' ' 64' ' ' LYS . 0.3 OUTLIER 159.45 58.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.647 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.5 t -117.36 111.4 34.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.538 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.1 m-20 -48.5 178.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.777 ' C ' HG22 ' A' ' 9' ' ' THR . . . -77.11 -30.54 55.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.603 ' OD1' HG21 ' A' ' 9' ' ' THR . 1.0 OUTLIER -80.1 -52.03 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.1 -29.25 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.063 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -81.5 -50.98 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.343 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.802 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -54.01 -54.62 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.57 1.169 . . . . 0.0 108.321 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -50.48 -41.72 53.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.766 ' HG3' HD13 ' A' ' 74' ' ' ILE . 0.0 OUTLIER -45.9 -52.96 10.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.433 1.083 . . . . 0.0 109.248 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.766 HD13 ' HG3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -90.91 23.4 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.231 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.4 t60 40.18 38.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.595 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.902 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -81.12 3.31 23.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.572 ' O ' HD11 ' A' ' 45' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.512 1.132 . . . . 0.0 108.246 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.543 ' O ' ' CB ' ' A' ' 4' ' ' LEU . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.06 -0.816 . . . . 0.0 111.06 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.449 ' O ' ' C ' ' A' ' 3' ' ' ILE . 29.4 mt-10 -39.41 -75.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 0.801 . . . . 0.0 110.306 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.449 ' C ' ' O ' ' A' ' 2' ' ' GLU . 8.9 mm -36.56 -34.7 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.543 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 0.2 OUTLIER -60.78 -64.06 1.08 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -162.98 -40.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 108.276 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.621 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.5 t-20 -36.63 -33.37 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 5' ' ' CYS . 3.0 tm? -50.88 -73.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.533 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -87.74 -70.88 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 108.292 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.719 HG23 ' HB3' ' A' ' 67' ' ' ALA . 2.2 m -38.58 -29.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.416 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.621 ' HA3' ' O ' ' A' ' 6' ' ' ASN . . . -76.52 -44.38 16.58 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.985 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -71.31 -32.53 68.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.413 0.714 . . . . 0.0 109.309 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.574 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -55.99 -57.3 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.275 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -52.65 -32.06 40.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.477 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.37 -31.44 69.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.427 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.843 HD21 HD13 ' A' ' 11' ' ' LEU . 13.9 mt -66.56 -24.42 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.351 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.69 -30.41 71.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.419 ' O ' ' C ' ' A' ' 18' ' ' LEU . 8.1 t-20 -111.78 -23.62 10.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.923 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.086 HD23 HD11 ' A' ' 19' ' ' LEU . 5.5 tp -39.02 -82.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -102.68 -35.82 8.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.309 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.527 ' O ' ' CB ' ' A' ' 21' ' ' THR . 7.0 t 44.79 48.69 9.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.407 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.527 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.7 m 84.13 113.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.363 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mttp 174.53 -66.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -134.76 -44.81 0.11 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.11 -0.96 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.6 m-20 -80.9 -35.06 32.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.923 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.544 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.31 -14.42 62.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.809 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.4 OUTLIER -70.12 -53.96 21.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.564 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -70.71 -18.03 62.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.21 -33.61 43.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.514 ' O ' HD23 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -90.7 -29.43 17.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.012 179.922 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.809 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.6 mt -67.79 -31.81 53.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.431 1.082 . . . . 0.0 109.226 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.04 -51.61 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.989 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 23.2 t -59.73 -31.44 69.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.461 1.1 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.514 HD23 ' O ' ' A' ' 30' ' ' TYR . 3.1 mm? -79.11 -47.97 15.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.45 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -74.26 -4.21 34.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.405 1.065 . . . . 0.0 108.325 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 32' ' ' SER . 39.7 t30 -72.28 54.35 0.3 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 109.34 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.79 40.04 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.347 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.603 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -104.37 -95.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.422 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 37.52 42.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.026 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.431 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.27 -128.85 1.32 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.496 1.122 . . . . 0.0 110.994 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.467 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.3 t80 -65.81 -29.99 70.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.477 0.751 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.757 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.98 -11.4 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.326 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.465 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.96 -62.19 0.44 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.46 1.1 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.527 HG23 HD23 ' A' ' 45' ' ' LEU . 1.2 t -65.01 -25.92 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.405 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.757 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.5 OUTLIER -68.1 -39.66 82.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.406 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.0 t -67.47 -59.44 3.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 108.288 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 40.8 m -54.55 -19.12 5.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.437 ' NZ ' ' OD2' ' A' ' 51' ' ' ASP . 0.0 OUTLIER -66.91 -54.12 25.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.594 HG13 HD13 ' A' ' 57' ' ' LEU . 5.8 t -54.45 -44.61 68.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -61.76 -49.1 77.77 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.437 ' OD2' ' NZ ' ' A' ' 48' ' ' LYS . 37.4 t0 -56.44 -35.69 68.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.531 ' CZ ' ' HE3' ' A' ' 73' ' ' LYS . 49.7 t80 -78.97 -56.94 4.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.467 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.71 106.56 1.28 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.537 1.148 . . . . 0.0 110.966 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.59 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.75 -39.01 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -65.73 -36.32 83.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.7 mmtt -61.63 -54.89 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.732 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.64 -41.93 10.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 109.37 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.455 HD11 HG21 ' A' ' 27' ' ' VAL . 39.5 mm -70.96 -34.83 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 56' ' ' LYS . 27.3 mt-30 -63.04 -36.28 83.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.361 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.738 ' HB3' HG21 ' A' ' 65' ' ' VAL . 7.0 mt -65.24 -59.36 4.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.11 -42.86 6.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -51.73 -40.03 59.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.552 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.3 t70 -76.34 -64.55 1.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.372 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 159.81 68.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.738 HG21 ' HB3' ' A' ' 60' ' ' LEU . 19.4 t -125.63 108.73 20.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.439 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -50.16 -178.26 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.719 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -77.16 -38.63 51.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -76.35 -38.94 55.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.11 -34.24 74.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.736 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -81.61 -50.1 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.743 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.4 OUTLIER -58.95 -24.96 63.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.56 -40.01 64.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.402 1.063 . . . . 0.0 109.295 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.531 ' HE3' ' CZ ' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -51.25 -72.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.46 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -56.85 -10.31 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 3.4 t-80 66.97 70.61 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.743 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -101.98 -89.65 0.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 11.9 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.107 . . . . 0.0 108.241 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -171.16 32.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 0.745 . . . . 0.0 110.244 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.712 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 14.6 mt -76.06 -63.5 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.788 HD23 HD22 ' A' ' 7' ' ' LEU . 1.5 tp -151.4 36.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.457 ' C ' ' N ' ' A' ' 7' ' ' LEU . 2.2 m -70.72 -72.78 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 108.267 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.408 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 2.2 t30 -40.13 -28.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.788 HD22 HD23 ' A' ' 4' ' ' LEU . 0.5 OUTLIER -65.63 -70.61 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 25.0 p -51.25 -56.42 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.336 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.639 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 50.2 p -54.11 -18.65 3.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 0.0 110.389 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -84.84 -38.1 9.71 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.517 1.136 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.945 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -84.2 -19.74 33.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 0.0 109.241 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.749 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.5 mm -70.61 -57.6 7.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 10.6 m-20 -58.34 -37.67 75.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.438 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -75.61 -14.66 60.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.385 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 1.032 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.0 mp -84.43 -22.31 30.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.608 1.193 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.45 -20.0 41.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -110.52 -1.35 17.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.863 HD13 HD12 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -53.03 -90.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.959 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -102.05 -48.7 4.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.562 ' O ' ' HB ' ' A' ' 21' ' ' THR . 1.9 t 39.79 25.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.351 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.672 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 162.7 -41.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.4 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.478 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -54.67 -31.42 57.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.422 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 145.95 112.16 0.74 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.949 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.83 -13.42 33.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.317 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.453 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 2.7 m-20 -75.9 -32.22 59.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.484 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -70.07 -18.71 63.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -63.82 -53.99 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.23 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.571 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 13.5 pttt -55.53 -24.53 32.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -66.77 -36.52 82.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.557 1.161 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 1.032 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -86.79 -27.63 23.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.57 HD12 HG13 ' A' ' 27' ' ' VAL . 64.6 mt -71.75 -26.99 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.84 -46.96 50.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.99 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.27 -33.76 72.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.071 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.585 HD12 ' CE1' ' A' ' 30' ' ' TYR . 8.6 mt -80.28 -46.06 16.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.0 t -74.35 -4.28 35.38 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.561 1.163 . . . . 0.0 108.272 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.457 ' N ' ' O ' ' A' ' 32' ' ' SER . 24.6 t-20 -71.23 53.87 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 tptt -174.37 39.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.206 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -113.4 -97.41 0.44 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 40.67 45.76 2.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.069 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.521 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.51 -117.88 0.68 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.461 1.101 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.712 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 1.9 t80 -74.17 -33.75 63.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 0.744 . . . . 0.0 110.98 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.785 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.36 -11.13 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.521 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.63 -60.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 19.9 p -65.88 -27.03 67.91 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.407 1.067 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.785 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -67.05 -40.17 87.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.0 t -68.87 -54.63 14.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 108.414 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 15.0 m -57.07 -21.57 32.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.468 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -63.06 -56.34 17.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.382 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.694 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -51.25 -44.3 30.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.63 1.206 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.408 HD23 HG12 ' A' ' 49' ' ' VAL . 0.8 OUTLIER -60.75 -46.66 89.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -61.6 -29.99 70.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.261 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.594 ' HD2' HD12 ' A' ' 57' ' ' LEU . 67.5 t80 -81.18 -55.51 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 129.23 104.11 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.497 HG22 ' CG1' ' A' ' 27' ' ' VAL . 0.8 OUTLIER -47.91 -40.88 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.239 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -66.13 -33.42 75.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 59' ' ' GLN . 9.1 mmpt? -62.6 -55.28 28.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.047 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.45 -41.72 9.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.714 HD11 HG11 ' A' ' 27' ' ' VAL . 4.4 mt -68.75 -37.65 77.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -61.21 -44.17 97.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 110.305 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.873 HD11 ' HE3' ' A' ' 73' ' ' LYS . 7.6 mt -56.68 -50.9 70.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.356 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.41 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -52.07 -48.94 41.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.41 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -51.48 -38.07 52.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 0.0 110.345 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.2 t70 -70.14 -65.17 0.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.28 44.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.605 HG21 ' HB3' ' A' ' 60' ' ' LEU . 23.1 t -109.17 112.07 38.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.252 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.548 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.6 m-20 -49.51 179.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.639 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -77.95 -23.41 48.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 71' ' ' CYS . 0.6 OUTLIER -84.35 -59.14 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.556 1.16 . . . . 0.0 109.341 179.928 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.75 -30.76 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 109.347 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.047 HG23 HD23 ' A' ' 57' ' ' LEU . 0.4 OUTLIER -77.75 -39.51 26.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.83 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.8 t -71.51 -67.94 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 108.25 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 71' ' ' CYS . . . -35.64 -42.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 0.0 109.273 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.873 ' HE3' HD11 ' A' ' 60' ' ' LEU . 1.0 OUTLIER -45.16 -66.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.772 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -78.45 16.38 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.741 ' O ' HD13 ' A' ' 45' ' ' LEU . 1.7 t60 48.18 34.37 4.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.603 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.83 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -76.38 -1.6 27.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.324 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.522 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.5 1 CA-C-O 130.496 4.951 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.478 ' C ' HD12 ' A' ' 3' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -99.99 58.72 1.02 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 0.732 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.739 HD12 ' N ' ' A' ' 3' ' ' ILE . 3.1 mp -87.53 -40.48 13.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.47 55.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 7.1 m -49.65 -39.11 35.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.516 1.135 . . . . 0.0 108.387 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.443 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 13.7 t-20 -44.25 -26.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.81 -59.35 2.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.579 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -66.06 -77.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 108.324 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.495 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 75.5 p -38.77 -27.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.395 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.76 -41.22 50.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.964 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.19 -36.84 39.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 0.706 . . . . 0.0 109.254 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.609 HG21 ' HA ' ' A' ' 67' ' ' ALA . 37.9 mm -51.61 -52.57 20.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 24.9 m-20 -53.55 -33.09 53.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.38 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.542 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.6 OUTLIER -69.3 -34.74 75.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.94 HD22 ' CG2' ' A' ' 27' ' ' VAL . 18.6 mt -63.26 -22.47 66.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.479 ' O ' HG21 ' A' ' 20' ' ' THR . 1.4 mt-10 -70.08 -26.86 64.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.6 t-20 -115.25 -11.25 11.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.042 HD23 HD13 ' A' ' 19' ' ' LEU . 1.7 tp -56.43 -89.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.042 HD13 HD23 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -108.1 -57.87 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.689 ' O ' HG22 ' A' ' 21' ' ' THR . 1.3 t 36.4 91.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 110.376 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.689 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.96 -21.43 0.14 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.401 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.494 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -60.06 -61.84 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.266 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.623 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.64 -41.86 0.02 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.623 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.45 15.41 0.95 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 0.744 . . . . 0.0 109.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -102.48 -43.43 5.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.31 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.644 ' HB3' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.37 -13.64 62.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.4 1.062 . . . . 0.0 109.312 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 1.024 HG23 HD22 ' A' ' 18' ' ' LEU . 4.7 p -73.09 -52.44 22.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.507 ' N ' HG13 ' A' ' 27' ' ' VAL . 8.1 pttt -64.21 -15.04 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.41 -36.05 39.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.96 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.3 OUTLIER -86.4 -33.34 20.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.945 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.733 ' CD1' HG22 ' A' ' 27' ' ' VAL . 2.9 mt -64.27 -32.87 59.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' ASN . 15.3 m -75.52 -35.52 60.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 110.014 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.68 -37.25 84.37 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.96 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.9 mt -80.86 -49.33 11.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.443 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -66.03 -26.58 67.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.268 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.6 t30 -40.26 -29.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.633 1.208 . . . . 0.0 109.311 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 35' ' ' CYS . 2.2 tttt -86.58 48.02 1.57 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -118.7 -103.44 0.41 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ALA . 1.2 m 38.5 57.03 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.733 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -167.76 -106.48 0.19 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.474 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.2 t80 -80.63 -43.06 21.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 0.738 . . . . 0.0 110.948 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.83 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -83.38 -8.38 11.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.733 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.54 -61.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.235 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.416 ' O ' HG22 ' A' ' 47' ' ' THR . 27.1 p -64.51 -25.65 68.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.468 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.83 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -68.55 -40.95 80.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 3.2 t -65.87 -48.66 70.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 44' ' ' THR . 0.6 OUTLIER -61.27 -19.68 61.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.365 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 9.6 mmtt -66.49 -46.97 74.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.734 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -59.9 -47.84 90.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.236 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.508 HD23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER -59.08 -48.28 82.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.959 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -60.52 -36.16 77.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.562 ' CE1' ' HD2' ' A' ' 73' ' ' LYS . 63.6 t80 -73.21 -52.72 13.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.455 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 122.97 104.47 1.73 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.114 . . . . 0.0 110.947 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -45.82 -38.84 2.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.544 0.79 . . . . 0.0 109.359 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -64.67 -39.57 93.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 53' ' ' GLY . 5.9 mmmt -58.28 -54.12 50.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.734 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.59 -42.92 11.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 36.0 mt -69.31 -35.21 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -62.57 -43.5 98.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.263 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.714 HD12 ' CD1' ' A' ' 70' ' ' ILE . 9.7 mt -59.16 -54.79 42.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.935 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -50.35 -46.96 26.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.98 -39.27 59.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.34 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.51 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.7 t70 -69.81 -66.2 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.7 mtmt 163.41 43.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.629 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.5 t -106.53 107.78 23.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.352 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.7 m-20 -50.9 -178.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.609 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -76.78 -31.83 57.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -79.74 -49.5 11.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.99 -36.38 60.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.734 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -74.69 -45.91 43.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.789 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -63.79 -13.49 44.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 108.278 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -80.34 -43.17 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -50.43 -70.29 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.931 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -8.51 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.427 ' H ' ' C ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER 68.62 94.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.572 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.789 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -153.24 22.79 0.55 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 108.322 -179.986 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.558 ' O ' ' CB ' ' A' ' 2' ' ' GLU . . . . . . . . 0 CA--C 1.53 1.031 0 N-CA-C 111.033 -0.827 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.558 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 10.4 tt0 90.3 -7.76 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 110.314 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.656 ' H ' HD12 ' A' ' 3' ' ' ILE . 3.4 mp -61.0 -37.88 78.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 176.32 64.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.8 m -67.88 -32.83 73.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.142 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.466 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.7 OUTLIER -55.05 -19.45 7.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.625 ' C ' HD13 ' A' ' 7' ' ' LEU . 2.3 tm? -69.14 -57.65 5.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.55 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.4 -76.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 108.329 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.975 HG23 ' CB ' ' A' ' 67' ' ' ALA . 17.9 m -36.44 -30.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -68.45 -46.17 64.47 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.97 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -76.08 -28.39 57.55 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.459 0.741 . . . . 0.0 109.307 179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.616 ' N ' HD12 ' A' ' 11' ' ' LEU . 29.5 mm -63.32 -59.14 4.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 12.5 m-20 -52.94 -40.85 63.94 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.18 -16.93 62.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 1.034 HD21 HD11 ' A' ' 31' ' ' ILE . 0.6 OUTLIER -80.52 -21.99 41.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.96 -24.84 67.25 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.522 1.139 . . . . 0.0 110.36 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 18' ' ' LEU . 33.7 t-20 -105.85 -21.05 13.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.132 HD23 HD11 ' A' ' 19' ' ' LEU . 5.2 tp -40.18 -83.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.211 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.132 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.83 -53.46 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . 8.7 t 32.53 103.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 110.399 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 20' ' ' THR . 0.7 OUTLIER 87.33 -6.49 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.437 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.528 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -78.95 -74.71 0.27 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.73 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.38 -39.37 0.02 OUTLIER Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.73 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 88.42 13.2 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.424 0.72 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -88.7 -46.21 9.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.563 ' HG3' HD21 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -64.37 -13.88 53.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.899 HG21 HD11 ' A' ' 58' ' ' ILE . 0.3 OUTLIER -65.31 -53.95 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.565 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 27.1 pttt -63.8 -16.19 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -78.24 -32.78 49.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.503 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.9 OUTLIER -92.64 -33.88 14.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.004 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 1.034 HD11 HD21 ' A' ' 15' ' ' LEU . 2.4 mt -66.37 -25.11 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.586 1.179 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -69.0 -46.82 67.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.96 -51.79 67.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.031 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.497 HD23 ' HA ' ' A' ' 34' ' ' LEU . 11.0 mt -64.96 -48.38 74.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.41 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 32.1 t -59.64 -24.57 63.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.43 1.081 . . . . 0.0 108.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 32' ' ' SER . 19.3 t-20 -81.44 51.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.591 1.182 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -170.26 40.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.581 1.175 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -129.54 -89.1 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 40.06 49.71 2.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.584 1.177 . . . . 0.0 110.014 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.603 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -145.29 -119.8 1.29 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.448 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.85 -36.35 56.86 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.558 0.799 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.814 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.31 -10.09 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.603 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.99 -62.27 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 13.8 m -64.22 -26.96 68.74 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.565 1.166 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.025 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.67 -42.49 82.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.24 -49.78 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -54.87 -28.95 54.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.637 ' HB3' HG22 ' A' ' 74' ' ' ILE . 0.9 OUTLIER -60.42 -57.62 11.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.246 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.753 HG13 HD13 ' A' ' 57' ' ' LEU . 3.7 t -45.97 -41.05 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.2 mt -63.98 -59.83 4.01 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -48.18 -34.41 9.99 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.61 ' HD2' HD12 ' A' ' 57' ' ' LEU . 59.0 t80 -78.46 -57.6 3.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 111.069 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.457 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.13 105.4 1.35 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.96 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.1 -38.87 4.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.288 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -59.98 -36.42 77.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.46 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 18.5 mmtt -65.12 -60.45 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.101 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -40.7 -38.87 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.899 HD11 HG21 ' A' ' 27' ' ' VAL . 8.4 mt -70.1 -68.35 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.387 1.054 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.0 tt0 -39.04 -41.28 0.77 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.925 HD12 HD11 ' A' ' 70' ' ' ILE . 5.5 mt -55.29 -52.97 61.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.22 -48.4 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.243 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -54.65 -36.12 64.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.471 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 2.5 t70 -69.64 -67.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.471 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 170.69 40.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.585 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.2 t -117.95 94.46 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.375 179.919 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.3 OUTLIER -49.12 179.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.975 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -65.97 -44.08 86.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -74.2 -41.16 61.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.52 -39.52 80.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 0.0 109.238 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.101 HG23 HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.55 -50.49 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 70' ' ' ILE . 0.5 OUTLIER -58.21 -17.14 16.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 108.241 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -82.16 -35.48 28.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.593 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 8.9 tmtm? -55.25 -52.01 64.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.667 HD13 ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -75.79 2.99 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.561 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 42.0 t60 63.46 23.65 13.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.55 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 1.025 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -76.78 -128.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.246 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.411 ' C ' ' N ' ' A' ' 1' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.315 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -172.11 57.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 0.765 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.7 mm -53.68 -62.72 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.496 ' CD2' HD22 ' A' ' 7' ' ' LEU . 3.9 tp -155.22 43.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.7 t -79.35 -57.11 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 108.234 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.26 -30.3 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.496 HD22 ' CD2' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -68.53 -67.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.557 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER -54.78 -76.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 108.272 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.463 HG22 ' HA ' ' A' ' 68' ' ' ASN . 71.2 p -41.01 -25.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.406 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.29 -39.25 31.84 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.536 1.147 . . . . 0.0 111.02 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.951 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.29 -39.81 38.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 0.766 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.757 HG21 ' HA ' ' A' ' 67' ' ' ALA . 48.6 mm -50.59 -54.0 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -55.25 -33.14 62.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.522 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.22 -30.81 69.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.406 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.718 HD11 HD11 ' A' ' 11' ' ' LEU . 28.1 mt -65.98 -26.34 67.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 109.304 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -61.73 -30.45 70.78 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 110.32 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ASN . . . . . 0.479 ' O ' ' C ' ' A' ' 18' ' ' LEU . 46.9 t30 -112.42 -25.63 9.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.455 1.097 . . . . 0.0 109.366 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.08 HD23 HD11 ' A' ' 19' ' ' LEU . 5.1 tp -34.76 -81.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.928 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.08 HD11 HD23 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -102.81 -35.78 8.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' THR . 6.4 t 41.93 52.63 4.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 110.395 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' THR . 2.0 m 83.79 114.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 mttt 171.71 -69.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -135.3 -45.75 0.1 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.563 1.164 . . . . 0.0 110.979 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.38 -0.81 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -82.41 -30.92 29.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.588 ' HE2' HD11 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -71.39 -13.53 61.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.269 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.86 HG11 HD11 ' A' ' 58' ' ' ILE . 0.4 OUTLIER -72.79 -53.82 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.337 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.839 ' HG2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -69.74 -18.64 63.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -76.87 -32.18 57.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.393 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.43 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.6 OUTLIER -93.57 -30.08 15.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.454 1.097 . . . . 0.0 110.987 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.771 HD13 ' CG2' ' A' ' 54' ' ' ILE . 4.1 mt -67.5 -27.14 37.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -69.63 -53.01 20.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.96 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.98 -51.54 56.5 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.551 1.157 . . . . 0.0 109.969 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -65.07 -48.42 73.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 31' ' ' ILE . 44.2 t -59.11 -23.4 62.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.27 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 59.6 t-20 -82.97 51.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 tttt -165.6 49.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.58 1.175 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -126.31 -87.68 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.398 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 48.4 m 43.21 49.8 5.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 110.006 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.477 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -159.1 -149.4 5.51 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.494 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 2.6 t80 -54.75 -25.31 26.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.787 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -89.8 -12.33 9.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.19 -59.25 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.277 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 98.1 m -66.39 -26.13 67.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.787 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.6 OUTLIER -69.55 -44.08 71.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.274 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -65.99 -47.71 73.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 108.318 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -66.37 -16.78 64.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.415 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.425 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 5.1 mttt -67.39 -44.29 79.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.551 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.3 -47.83 90.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.447 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.52 -48.84 79.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.01 -38.77 87.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.67 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -68.63 -51.16 45.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.95 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.458 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.67 102.98 1.89 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.472 1.107 . . . . 0.0 111.002 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.839 HD13 ' HG2' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.87 -38.19 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.628 ' HA ' HD12 ' A' ' 58' ' ' ILE . 6.8 m-20 -60.5 -37.33 80.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 53' ' ' GLY . 11.2 mmtt -61.77 -60.58 3.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.8 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.46 -39.01 2.09 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.86 HD11 HG11 ' A' ' 27' ' ' VAL . 55.0 mt -65.29 -49.49 78.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.404 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.7 tt0 -56.93 -44.89 82.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.979 HD12 ' CD1' ' A' ' 70' ' ' ILE . 2.2 mt -52.91 -50.37 64.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.516 HD13 ' O ' ' A' ' 65' ' ' VAL . 3.0 mm -54.31 -54.17 23.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -52.3 -37.01 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.522 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.8 t70 -67.28 -65.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.75 44.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 60' ' ' LEU . 3.9 t -114.67 103.64 15.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.465 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.9 m-20 -48.67 179.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.287 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.757 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -72.05 -31.58 66.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.463 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -82.6 -46.46 13.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.162 . . . . 0.0 109.258 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.514 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -55.58 -39.42 70.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.979 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -71.73 -41.44 70.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.805 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -72.15 -5.89 38.77 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.514 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -85.42 -39.25 17.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.475 ' HE2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -52.24 -62.95 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -68.0 -3.95 2.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.447 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.1 t60 61.71 74.69 0.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.563 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.805 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -128.57 68.93 1.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 1 CA-C-O 130.492 4.949 . . . . 0.0 108.295 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.054 -0.818 . . . . 0.0 111.054 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 3' ' ' ILE . 3.6 pm0 -173.09 69.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.294 -179.921 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.844 ' O ' HD12 ' A' ' 4' ' ' LEU . 1.3 mm -39.49 -46.17 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.844 HD12 ' O ' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -166.17 34.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.917 ' HA ' ' O ' ' A' ' 77' ' ' CYS . 0.1 OUTLIER -71.15 -70.58 0.3 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.531 1.145 . . . . 0.0 108.297 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.436 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 6.9 t-20 -55.71 -19.49 11.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.64 HD22 ' CD2' ' A' ' 4' ' ' LEU . 0.0 OUTLIER -66.05 -84.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.491 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.27 -74.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 108.371 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.897 HG22 ' O ' ' A' ' 5' ' ' CYS . 13.9 t -41.92 -23.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.389 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.8 -43.41 23.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.136 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.94 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -79.5 -22.3 44.18 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 0.776 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.799 ' N ' HD12 ' A' ' 11' ' ' LEU . 31.6 mm -66.64 -57.22 11.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.328 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ASN . . . . . 0.465 ' OD1' ' CB ' ' A' ' 67' ' ' ALA . 1.3 m120 -58.84 -40.79 85.26 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.47 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -73.15 -8.73 57.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.436 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.98 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.5 mp -91.79 -21.85 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 61' ' ' ILE . 0.5 OUTLIER -60.83 -20.37 61.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -113.24 -1.95 14.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.978 HD22 HG23 ' A' ' 27' ' ' VAL . 1.8 tp -45.51 -88.4 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.964 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.49 -45.54 6.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 109.289 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.728 ' O ' HG22 ' A' ' 21' ' ' THR . 5.5 t 34.8 92.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 110.443 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.728 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 86.36 -8.83 0.72 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.325 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -90.91 -41.76 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.675 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 154.02 107.63 0.31 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.465 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.44 -9.73 44.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -73.92 -37.82 64.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.489 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.95 -19.79 65.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.978 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -59.5 -53.38 49.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -54.0 -24.43 16.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -67.24 -36.42 81.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.98 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.62 -30.65 23.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.162 . . . . 0.0 111.059 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.836 HD13 HG21 ' A' ' 54' ' ' ILE . 3.8 mt -68.3 -16.63 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.81 -51.23 28.15 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.464 1.103 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.416 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -60.83 -41.11 95.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 110.016 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -69.41 -45.95 67.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LYS . 49.7 t -59.58 -44.04 93.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.416 ' HB3' ' O ' ' A' ' 33' ' ' SER . 19.4 t30 -42.98 -27.42 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 35' ' ' CYS . 3.7 tttt -92.18 53.04 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -135.74 -101.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' ALA . 7.9 t 38.24 43.31 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.458 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -147.71 -128.39 1.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.453 1.096 . . . . 0.0 111.092 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.455 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.8 t80 -70.0 -28.07 65.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 0.762 . . . . 0.0 110.974 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.718 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -90.47 -12.18 9.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.565 1.166 . . . . 0.0 109.3 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.22 -60.01 0.59 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.587 HG23 HD23 ' A' ' 45' ' ' LEU . 2.1 t -66.17 -26.66 67.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.361 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.999 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -67.73 -42.84 81.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.401 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 3.4 t -64.95 -56.45 13.18 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.522 1.138 . . . . 0.0 108.305 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 94.9 m -51.25 -22.22 2.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.402 ' CD ' HG22 ' A' ' 74' ' ' ILE . 0.4 OUTLIER -65.42 -54.1 33.51 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.606 1.191 . . . . 0.0 109.334 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.865 HG13 HD13 ' A' ' 57' ' ' LEU . 5.4 t -54.1 -38.93 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.401 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.5 mt -64.52 -52.77 56.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.41 1.069 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.37 -37.93 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.742 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 73.2 t80 -75.59 -52.37 10.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.68 103.94 1.94 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.151 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.836 HG21 HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.52 -38.27 2.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -58.03 -39.94 79.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.585 ' HB3' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -63.37 -59.39 4.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.927 HD23 HG23 ' A' ' 70' ' ' ILE . 0.3 OUTLIER -40.46 -38.69 0.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.184 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.524 HD11 HG11 ' A' ' 27' ' ' VAL . 47.9 mt -68.37 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.27 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -45.83 -42.99 13.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 1.087 HD12 HD11 ' A' ' 70' ' ' ILE . 6.0 mt -54.21 -50.74 66.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.412 HG21 ' CG ' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -51.5 -47.03 36.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.401 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 2.3 mm-40 -61.19 -37.8 84.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.337 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.7 t70 -65.54 -61.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.531 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 6.0 mttt 160.73 44.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.565 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.5 t -122.2 97.26 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.6 m-20 -48.69 178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.374 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' OD1' ' A' ' 13' ' ' ASN . . . -67.76 -41.26 83.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -75.57 -42.04 53.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.467 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -58.4 -39.65 80.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.087 HD11 HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -73.73 -50.03 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.64 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -59.84 -16.37 28.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 108.331 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.467 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -76.43 -44.29 36.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.571 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.2 ttmm -49.94 -67.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.598 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -64.86 -2.17 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.559 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.9 t60 68.71 9.2 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.623 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.999 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -61.92 -14.74 37.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.917 ' O ' ' HA ' ' A' ' 5' ' ' CYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 1 CA-C-O 130.561 4.981 . . . . 0.0 108.252 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 78.92 53.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.771 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.588 ' CD1' ' CZ ' ' A' ' 41' ' ' PHE . 52.0 mt -42.72 -82.44 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.927 HD12 HG12 ' A' ' 42' ' ' ILE . 51.4 mt -134.96 27.13 3.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.427 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 3.1 m -65.28 -73.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.402 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 1.1 t30 -49.95 -22.5 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.649 HD22 HD22 ' A' ' 4' ' ' LEU . 1.3 tp -66.19 -67.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.427 ' SG ' ' O ' ' A' ' 5' ' ' CYS . 25.8 p -48.83 -57.77 5.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.57 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 73.5 p -48.88 -22.76 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.395 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.8 -36.05 33.87 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.46 -39.52 22.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 0.779 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.615 ' N ' HD12 ' A' ' 11' ' ' LEU . 35.7 mm -49.56 -53.57 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -55.53 -34.01 64.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.539 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.61 -27.14 64.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.417 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.847 HD22 HG22 ' A' ' 27' ' ' VAL . 55.2 mt -67.52 -29.07 68.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.551 ' O ' HG21 ' A' ' 20' ' ' THR . 0.8 OUTLIER -67.19 -26.41 66.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 20.5 t30 -109.83 -16.99 13.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.044 HD23 HD11 ' A' ' 19' ' ' LEU . 6.1 tp -47.5 -85.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.044 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -115.86 -56.86 2.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.551 HG21 ' O ' ' A' ' 16' ' ' GLU . 8.9 t 34.39 35.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.443 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.52 -40.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.409 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.457 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 3.0 tttt -53.89 -54.55 37.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.143 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.763 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 171.8 -28.49 0.1 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.453 1.095 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.763 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 90.58 11.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 74.9 m-20 -82.08 -44.22 16.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -62.93 -16.31 58.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.847 HG22 HD22 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -63.31 -53.07 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.552 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -66.78 -13.64 61.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -82.49 -36.26 26.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.751 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -90.71 -26.39 19.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.741 HD12 HG13 ' A' ' 27' ' ' VAL . 63.7 mt -71.44 -34.31 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.473 ' O ' ' N ' ' A' ' 36' ' ' ASN . 4.1 m -74.85 -37.2 62.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.414 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.7 -35.73 80.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.017 179.968 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.751 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -80.91 -49.88 10.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -66.82 -25.14 66.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 108.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.7 t30 -40.1 -29.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.1 OUTLIER -86.99 51.72 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -115.08 -103.74 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 9.3 t 37.57 46.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.002 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.407 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -156.48 -124.82 0.85 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.98 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.588 ' CZ ' ' CD1' ' A' ' 3' ' ' ILE . 1.6 t80 -71.92 -33.35 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 0.743 . . . . 0.0 110.964 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.927 HG12 HD12 ' A' ' 4' ' ' LEU . 0.1 OUTLIER -85.71 -9.33 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.439 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.84 -62.26 0.49 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.628 HG23 HD23 ' A' ' 45' ' ' LEU . 9.2 t -64.31 -25.59 68.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 1.012 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -68.49 -37.91 80.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -70.03 -54.01 15.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 108.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -57.14 -23.02 44.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.386 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.467 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 21.6 mmtt -63.06 -56.87 13.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.507 HG22 HD11 ' A' ' 57' ' ' LEU . 2.6 t -49.05 -43.03 15.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.45 -49.17 76.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.64 -36.25 71.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.548 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 58.2 t80 -75.99 -52.56 9.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.452 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.55 105.64 2.04 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.466 1.104 . . . . 0.0 111.018 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.468 ' O ' HD13 ' A' ' 58' ' ' ILE . 0.8 OUTLIER -46.12 -37.88 2.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.286 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.44 -39.74 95.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 53' ' ' GLY . 62.7 mmtt -59.2 -55.06 39.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.744 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.31 -41.29 5.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.468 HD13 ' O ' ' A' ' 54' ' ' ILE . 1.6 mp -70.57 -44.01 77.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 13.4 mt-30 -54.33 -41.0 68.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.492 1.12 . . . . 0.0 110.258 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.834 HD12 ' CD1' ' A' ' 70' ' ' ILE . 13.1 mt -61.16 -60.02 4.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.8 -41.94 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -55.33 -40.75 71.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.571 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.4 t0 -74.5 -61.82 1.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.5 tmtt? 158.43 71.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.266 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.68 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.6 t -132.7 111.43 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.43 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -48.78 178.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.57 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -81.71 -27.37 33.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -83.48 -49.81 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.47 -35.77 60.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.834 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -74.6 -44.56 46.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.804 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -66.7 -10.6 48.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 108.294 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.37 -39.48 19.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.525 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.6 tmtt? -55.09 -65.69 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.479 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -67.19 -3.22 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.8 t-80 59.52 37.3 22.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.573 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 1.012 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.9 53.75 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.641 ' O ' HD11 ' A' ' 45' ' ' LEU . 40.9 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 108.249 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.443 ' H3 ' ' C ' ' A' ' 77' ' ' CYS . . . . . . . . 0 CA--C 1.531 1.035 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 179.06 36.39 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.651 HD12 ' CD2' ' A' ' 41' ' ' PHE . 1.7 mt -112.89 -50.06 5.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.906 HD22 HD13 ' A' ' 7' ' ' LEU . 59.2 mt -130.73 35.88 3.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 17.1 t -63.92 -74.56 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 108.214 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -51.92 -22.78 4.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.906 HD13 HD22 ' A' ' 4' ' ' LEU . 0.6 OUTLIER -64.98 -69.08 0.31 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 109.362 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.2 p -49.8 -55.43 14.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 108.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.993 HG23 ' HB3' ' A' ' 67' ' ' ALA . 16.2 m -50.44 -22.77 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.385 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -75.44 -35.8 46.28 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.498 1.124 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -81.82 -39.14 24.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 0.756 . . . . 0.0 109.227 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.64 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -48.84 -50.29 13.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -60.39 -33.18 72.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.98 -21.51 61.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 110.362 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.843 HD11 HD11 ' A' ' 11' ' ' LEU . 44.2 mt -73.93 -32.65 63.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.339 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.414 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.7 OUTLIER -72.83 -23.05 60.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.232 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -110.98 -2.78 15.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 109.265 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.925 HD22 HG23 ' A' ' 27' ' ' VAL . 2.3 tp -48.34 -93.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.874 HD12 ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -112.15 -59.25 2.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 19' ' ' LEU . 9.0 t 35.84 43.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.431 HG22 ' O ' ' A' ' 19' ' ' LEU . 8.5 t -174.55 -46.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 110.483 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.412 ' N ' ' CG2' ' A' ' 21' ' ' THR . 5.3 tptp -83.55 -76.3 0.29 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.731 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -160.32 91.24 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.479 1.112 . . . . 0.0 111.007 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.675 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . -52.17 -18.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 23' ' ' GLY . 1.7 m-20 -49.21 -31.85 9.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.814 ' HG2' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -67.72 -18.4 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.301 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.925 HG23 HD22 ' A' ' 18' ' ' LEU . 1.4 p -58.99 -52.42 60.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.534 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.1 ptpt -61.65 -12.61 16.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -85.35 -34.15 21.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.25 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.55 ' CZ ' HD22 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -88.83 -26.24 21.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 HG22 ' A' ' 27' ' ' VAL . 54.5 mt -73.59 -37.98 51.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 2.8 m -73.48 -39.49 64.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.557 1.161 . . . . 0.0 109.964 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 4.6 t -65.77 -38.67 89.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 110.053 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.55 HD22 ' CZ ' ' A' ' 30' ' ' TYR . 5.1 mp -76.25 -49.81 16.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.43 1.081 . . . . 0.0 109.214 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.437 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 3.5 t -64.32 -31.26 72.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.22 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 4.9 t-20 -48.86 -23.43 1.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -85.14 52.29 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.259 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.685 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -121.31 -102.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.225 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.6 m 44.76 61.08 2.61 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.652 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -177.55 -111.32 0.29 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.528 1.142 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.651 ' CD2' HD12 ' A' ' 3' ' ' ILE . 2.1 t80 -79.62 -35.83 38.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 0.753 . . . . 0.0 110.995 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.804 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.84 -8.74 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.652 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.04 -62.79 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.644 HG23 HD23 ' A' ' 45' ' ' LEU . 15.0 t -64.5 -25.12 67.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 110.358 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.968 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -68.85 -40.25 79.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -67.19 -57.55 6.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.0 m -50.2 -24.25 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.35 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 1.1 mmtp -64.79 -55.04 22.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.588 HG22 HD11 ' A' ' 57' ' ' LEU . 2.8 t -52.67 -45.09 48.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -60.69 -57.52 12.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.69 -38.06 31.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.635 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 53.2 t80 -74.26 -56.88 4.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 110.963 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.463 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.11 106.44 1.61 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.412 ' H ' HD12 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -46.37 -38.96 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 0.755 . . . . 0.0 109.326 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -64.38 -37.58 88.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.592 1.182 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 53' ' ' GLY . 21.3 mmtt -60.38 -56.6 19.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.112 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.76 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.17 -43.19 3.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.597 HD11 HG11 ' A' ' 27' ' ' VAL . 7.1 mt -68.8 -47.73 74.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -50.07 -40.66 46.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.292 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.68 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.6 mt -60.57 -59.5 5.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.457 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.65 -47.3 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -47.48 -37.04 11.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.585 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 4.3 t0 -74.92 -71.51 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.585 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.49 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.679 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.2 t -99.84 110.3 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.415 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.5 m-20 -50.53 -179.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.993 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -78.7 -37.74 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -75.35 -51.49 13.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.556 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.61 -37.21 26.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.326 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.76 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -71.86 -49.7 43.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.313 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.676 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.1 t -60.2 -16.59 34.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 108.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.83 -45.53 50.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.635 ' CE ' ' CD1' ' A' ' 52' ' ' PHE . 4.5 tmtm? -50.55 -61.58 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.479 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.83 15.93 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.948 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.479 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.4 m-70 34.09 42.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.968 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.29 8.75 17.46 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.724 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 1 CA-C-O 130.473 4.94 . . . . 0.0 108.264 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 46.82 28.1 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.428 0.722 . . . . 0.0 110.32 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.953 HD11 ' CE2' ' A' ' 41' ' ' PHE . 1.9 mm -54.7 -53.7 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.505 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.0 OUTLIER 179.11 54.28 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.446 1.092 . . . . 0.0 109.264 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 7' ' ' LEU . 5.7 m -48.69 -47.89 40.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 0.0 108.277 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ASN . . . . . 0.444 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 5.5 m120 -47.14 -23.81 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.234 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' CB ' ' O ' ' A' ' 4' ' ' LEU . 17.0 tp -63.68 -76.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' C ' ' N ' ' A' ' 10' ' ' GLY . 14.7 p -48.82 -56.82 7.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 108.312 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.821 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 40.6 p -51.88 -17.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.426 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -82.55 -38.49 12.17 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.463 1.102 . . . . 0.0 110.974 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.98 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.7 -34.78 27.21 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.558 0.799 . . . . 0.0 109.239 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 19.5 mm -57.84 -55.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -54.55 -45.64 73.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.12 -9.0 57.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.349 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.734 HD21 HD11 ' A' ' 31' ' ' ILE . 1.1 mp -88.13 -26.93 22.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -59.93 -23.85 63.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.4 t-20 -104.54 -2.9 24.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.034 HD22 HG23 ' A' ' 27' ' ' VAL . 4.0 tp -51.75 -92.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 0.0 109.245 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.878 HD13 ' HA ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -107.96 -56.59 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.259 -179.949 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.477 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.2 t 31.98 39.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.406 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.458 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.0 OUTLIER -177.11 -38.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.2 mttp -64.15 -63.8 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.213 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.766 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.36 -32.61 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.442 1.089 . . . . 0.0 111.041 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.878 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 93.19 30.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 0.764 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 79.3 m-20 -98.06 -38.32 9.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.63 ' CB ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.01 -15.64 63.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.079 . . . . 0.0 109.287 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 1.034 HG23 HD22 ' A' ' 18' ' ' LEU . 2.2 p -65.57 -53.05 43.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.541 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 14.8 pttt -63.1 -13.71 39.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -84.98 -32.6 22.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 109.232 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.722 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.2 t80 -89.63 -26.5 20.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.809 HD11 HG22 ' A' ' 27' ' ' VAL . 31.3 mt -74.25 -33.43 34.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.19 -46.36 51.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.974 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' SER . . . . . 0.429 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -58.64 -35.8 73.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.018 179.944 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.722 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 5.4 mt -80.08 -48.01 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.7 t -70.16 -7.64 43.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 108.329 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 32' ' ' SER . 28.5 t30 -70.4 56.61 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -176.56 39.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.568 1.167 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.03 -92.58 0.51 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.2 p 38.83 54.64 2.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.066 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.665 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -164.8 -106.59 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 110.979 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.953 ' CE2' HD11 ' A' ' 3' ' ' ILE . 1.5 t80 -79.44 -38.55 34.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 0.759 . . . . 0.0 110.917 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.799 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.92 -10.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.569 1.168 . . . . 0.0 109.375 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.665 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -37.06 -59.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.235 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.4 t -66.42 -26.41 67.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.94 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.1 mt -67.73 -40.64 84.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.243 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.408 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.0 t -67.75 -56.15 10.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 0.0 108.36 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.6 m -57.52 -17.08 11.89 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.506 1.129 . . . . 0.0 110.371 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.5 OUTLIER -66.27 -58.17 5.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.765 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -50.51 -43.27 22.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.453 1.095 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -62.69 -50.37 71.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.117 . . . . 0.0 109.312 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -56.14 -35.24 66.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.613 1.196 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.579 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 55.1 t80 -77.6 -56.14 4.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.433 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.8 107.19 1.39 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.54 HG21 HG13 ' A' ' 27' ' ' VAL . 0.8 OUTLIER -46.12 -40.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.32 -39.58 94.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.356 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 53' ' ' GLY . 14.5 mmtt -59.44 -52.87 63.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.765 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.17 -43.99 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.217 -179.907 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 38.1 mt -69.02 -40.09 80.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.57 -41.24 80.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.686 HD11 ' HE3' ' A' ' 73' ' ' LYS . 22.2 mt -62.37 -59.01 5.61 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.31 -49.7 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.364 179.942 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.435 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -48.49 -38.78 21.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.142 . . . . 0.0 110.289 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.528 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 3.1 t70 -71.53 -69.73 0.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.528 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.75 38.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.325 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.609 HG21 ' HB3' ' A' ' 60' ' ' LEU . 11.7 t -106.63 101.59 12.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.437 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.5 m-20 -50.17 -177.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.821 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -74.79 -37.49 62.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.99 -53.29 10.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.334 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.38 -35.7 13.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.712 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.91 -58.34 4.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.61 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -48.27 -24.26 1.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 108.293 -179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.431 ' N ' ' C ' ' A' ' 70' ' ' ILE . . . -70.49 -48.36 56.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.686 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -50.28 -71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.415 1.072 . . . . 0.0 109.35 179.913 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.435 HD11 HG23 ' A' ' 70' ' ' ILE . 0.0 OUTLIER -63.88 -5.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.531 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.6 t60 54.53 43.96 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.61 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.94 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.25 21.2 3.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 108.265 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 178.03 95.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 0.768 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.691 HG22 HD22 ' A' ' 4' ' ' LEU . 32.5 mt -64.44 -41.94 93.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.691 HD22 HG22 ' A' ' 3' ' ' ILE . 1.7 pt? -168.42 36.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.428 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -54.73 -71.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 108.331 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -47.67 -23.71 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.092 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.53 ' CB ' ' HB2' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -62.82 -76.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.36 1.038 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.401 ' C ' ' N ' ' A' ' 10' ' ' GLY . 12.5 p -52.94 -58.57 6.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 108.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' THR . . . . . 0.648 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -48.59 -21.32 0.56 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.401 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -78.69 -36.46 29.25 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.982 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.72 -39.81 21.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 109.236 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.726 HG21 ' HA ' ' A' ' 67' ' ' ALA . 1.6 mp -49.64 -53.93 8.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -52.28 -34.86 48.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -71.23 -24.41 62.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.863 HD22 HG22 ' A' ' 27' ' ' VAL . 54.4 mt -70.88 -26.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.816 ' HG3' HD13 ' A' ' 61' ' ' ILE . 1.0 OUTLIER -75.8 -22.35 56.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.7 -3.99 12.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.773 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -54.21 -92.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.221 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.96 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -97.68 -51.45 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.914 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.627 HG23 ' O ' ' A' ' 20' ' ' THR . 5.6 t 31.31 39.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.482 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 t -134.9 -47.35 0.73 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.472 1.108 . . . . 0.0 110.439 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.415 ' C ' ' H ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER 178.39 -32.29 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.449 ' O ' HD23 ' A' ' 19' ' ' LEU . . . -72.46 47.5 1.15 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.515 1.134 . . . . 0.0 111.102 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.415 ' H ' ' C ' ' A' ' 22' ' ' LYS . . . -57.84 -40.0 79.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.462 0.742 . . . . 0.0 109.356 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -59.53 -29.54 67.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.496 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.85 -18.34 64.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 0.0 109.365 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.863 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -68.16 -53.37 29.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.02 -26.01 67.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -66.56 -34.09 77.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.665 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -86.9 -30.36 21.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.923 HD13 HG21 ' A' ' 54' ' ' ILE . 4.8 mt -65.56 -21.0 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.453 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -75.52 -42.44 52.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.954 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 -29.18 67.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -81.02 -50.86 9.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.618 1.199 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.455 ' C ' ' N ' ' A' ' 37' ' ' LYS . 0.5 OUTLIER -70.38 -22.62 62.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 108.307 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.453 ' N ' ' O ' ' A' ' 32' ' ' SER . 10.8 t-20 -39.16 -30.61 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.455 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -89.47 51.13 2.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -123.19 -107.95 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 38.37 46.88 0.97 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.566 1.166 . . . . 0.0 110.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.619 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -151.66 -116.62 0.72 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.475 1.11 . . . . 0.0 111.035 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.484 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.71 -34.23 58.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 0.745 . . . . 0.0 111.054 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.788 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.01 -10.75 10.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.619 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.72 -60.85 0.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.594 1.184 . . . . 0.0 109.319 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.651 HG23 HD23 ' A' ' 45' ' ' LEU . 5.8 t -65.66 -26.58 67.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.07 -40.69 87.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.128 . . . . 0.0 109.261 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -65.95 -49.51 67.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 108.357 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.0 m -52.25 -29.68 24.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.426 179.918 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.59 ' HB3' HG22 ' A' ' 74' ' ' ILE . 3.5 mmtm -60.64 -56.89 15.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.417 ' HA ' HG21 ' A' ' 74' ' ' ILE . 20.0 t -47.5 -39.09 6.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.65 -59.32 4.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.2 t0 -48.71 -36.1 15.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.583 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 73.9 t80 -77.14 -58.01 3.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.437 1.086 . . . . 0.0 111.049 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.472 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.72 103.38 1.48 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.441 1.088 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.923 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.93 -38.53 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -67.56 -34.68 77.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.3 mmtp -58.98 -54.2 49.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.313 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 1.042 HD22 HG23 ' A' ' 70' ' ' ILE . 9.9 mt -52.35 -42.97 64.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 96.2 mt -59.38 -42.37 87.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -58.69 -22.64 57.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.266 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.775 ' HB3' HG21 ' A' ' 65' ' ' VAL . 40.8 mt -75.54 -59.4 2.77 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.573 1.17 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.816 HD13 ' HG3' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -38.51 -34.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.1 mm-40 -53.79 -51.38 63.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.256 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.53 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.0 OUTLIER -69.25 -60.85 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 160.87 82.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 109.298 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.775 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.1 t -141.08 93.05 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.5 OUTLIER -48.42 178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.726 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -62.79 -44.4 96.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ASN . . . . . 0.467 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.5 t-20 -59.81 -58.84 6.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.98 -32.36 6.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 1.042 HG23 HD22 ' A' ' 57' ' ' LEU . 19.4 mm -78.37 -33.45 17.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.706 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.2 OUTLIER -90.24 15.05 11.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 0.0 108.269 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -106.61 -47.95 3.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.227 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.583 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 9.3 tmtt? -55.09 -58.56 7.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.902 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.97 -9.69 3.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.365 179.917 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.4 t60 65.84 20.49 11.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.562 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.883 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -53.68 -101.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.228 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 76' ' ' ALA . 16.1 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 108.285 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . 0.411 ' C ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' GLU . . . . . 0.428 ' O ' ' C ' ' A' ' 3' ' ' ILE . 5.4 mt-10 -46.76 -22.4 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 0.751 . . . . 0.0 110.287 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 2' ' ' GLU . 3.9 mm -38.64 -51.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.282 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LEU . . . . . 0.6 HD13 ' CB ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER 176.54 55.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.155 . . . . 0.0 109.275 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' CYS . . . . . 0.406 ' HB2' ' O ' ' A' ' 1' ' ' GLY . 0.1 OUTLIER -107.59 -57.3 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 108.312 179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -81.32 -15.14 56.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' CB ' HD13 ' A' ' 4' ' ' LEU . 0.0 OUTLIER -67.07 -69.1 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 13.9 p -56.41 -55.71 30.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 108.241 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' THR . . . . . 1.042 HG23 ' HB3' ' A' ' 67' ' ' ALA . 22.2 m -50.03 -21.15 1.14 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.531 1.144 . . . . 0.0 110.363 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.39 -35.2 38.01 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.96 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.07 -39.17 19.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 0.745 . . . . 0.0 109.259 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.607 ' N ' HD12 ' A' ' 11' ' ' LEU . 43.4 mm -49.92 -53.69 9.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 16.2 m-20 -56.72 -32.34 65.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.376 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' THR . . . . . 0.555 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -70.63 -27.67 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.371 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.79 HD22 HG22 ' A' ' 27' ' ' VAL . 67.5 mt -67.92 -27.06 66.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 109.354 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.576 ' O ' HG21 ' A' ' 20' ' ' THR . 1.2 mt-10 -69.72 -26.78 64.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.289 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 46.0 t30 -109.79 -16.7 13.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 1.053 HD23 HD11 ' A' ' 19' ' ' LEU . 7.7 tp -44.81 -85.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 1.053 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -116.56 -55.6 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' THR . . . . . 0.576 HG21 ' O ' ' A' ' 16' ' ' GLU . 5.1 t 32.87 38.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER 176.82 -41.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.45 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -53.04 -54.75 30.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.727 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 173.63 -29.52 0.09 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ALA . . . . . 0.727 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 89.76 14.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.3 m-20 -84.97 -43.21 14.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.722 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.49 -15.24 60.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.279 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' VAL . . . . . 0.79 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -64.46 -53.01 47.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.087 . . . . 0.0 109.311 179.949 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -68.14 -12.51 61.04 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.507 1.129 . . . . 0.0 109.365 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.06 -35.98 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.389 1.056 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.715 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.7 OUTLIER -91.18 -25.32 19.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 110.984 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.66 HD12 HG13 ' A' ' 27' ' ' VAL . 55.2 mt -74.81 -31.95 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.05 -48.92 40.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.994 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -57.45 -38.52 74.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.715 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 8.8 mt -75.46 -51.26 13.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 109.373 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' CYS . . . . . 0.417 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.0 t -64.39 -14.04 54.31 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 22.0 t-20 -78.81 54.46 1.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.599 1.187 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.81 45.9 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 0.827 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -114.56 -100.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.391 1.057 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 54.59 48.15 21.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -171.66 -138.57 2.58 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.449 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 3.2 t80 -56.54 -27.84 58.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 110.998 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.827 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -87.52 -11.31 10.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.33 -60.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' THR . . . . . 0.471 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.8 m -66.07 -25.05 66.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.442 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.896 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.5 mt -69.23 -39.73 78.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.899 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.421 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.4 t -68.45 -61.02 2.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.347 179.923 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.8 m -58.28 -15.39 10.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 48' ' ' LYS . . . . . 0.471 ' CG ' ' O ' ' A' ' 44' ' ' THR . 2.9 mmtm -65.97 -59.82 3.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' VAL . . . . . 0.721 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -50.56 -46.24 27.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.486 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.23 -54.02 51.71 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.58 -40.64 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' PHE . . . . . 0.601 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 57.4 t80 -71.87 -55.43 7.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.043 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.04 105.85 1.69 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' ILE . . . . . 0.573 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.9 -39.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.438 0.728 . . . . 0.0 109.265 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -62.74 -40.35 96.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LYS . . . . . 0.492 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 15.1 mmtt -58.83 -54.4 47.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' LEU . . . . . 0.736 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.05 -42.58 8.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 58' ' ' ILE . . . . . 0.452 HD11 HG21 ' A' ' 27' ' ' VAL . 42.7 mt -69.66 -37.15 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.1 OUTLIER -61.58 -42.06 98.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 110.195 -179.951 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.756 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.7 mt -59.62 -55.3 36.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.891 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.588 HD11 HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -50.96 -49.14 28.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.321 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.416 ' N ' HG22 ' A' ' 61' ' ' ILE . 1.1 mm-40 -50.36 -38.22 41.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.301 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 7.2 t0 -71.16 -67.24 0.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 mtpt 164.44 41.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' VAL . . . . . 0.658 HG21 ' HB3' ' A' ' 60' ' ' LEU . 20.1 t -104.21 113.51 41.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 66' ' ' ASP . . . . . 0.432 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.0 OUTLIER -49.94 -179.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 1.042 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -82.58 -38.58 23.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -75.3 -47.87 25.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.394 1.059 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.94 -39.65 63.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.756 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -69.91 -45.51 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.3 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 71' ' ' CYS . . . . . 0.831 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -65.05 -12.04 46.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 108.302 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 72' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -77.84 -47.93 17.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 73' ' ' LYS . . . . . 0.747 ' HE3' HD11 ' A' ' 60' ' ' LEU . 10.1 ttmm -50.3 -60.45 2.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.09 . . . . 0.0 109.22 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.488 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.05 15.37 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 75' ' ' HIS . . . . . 0.488 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.6 m-70 33.22 42.84 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 76' ' ' ALA . . . . . 0.896 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.05 1.87 26.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 77' ' ' CYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 40.7 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 108.351 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' CYS . 8.5 m . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 108.265 -1.013 . . . . 0.0 108.265 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.438 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.6 OUTLIER -39.46 -31.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.434 ' N ' ' C ' ' A' ' 5' ' ' CYS . 2.3 tt -71.98 -54.72 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.77 -79.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 108.284 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.473 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 54.9 p -40.56 -25.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.439 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.66 -39.21 30.09 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.515 1.135 . . . . 0.0 110.993 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.04 -38.55 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 0.745 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.583 ' N ' HD12 ' A' ' 11' ' ' LEU . 39.7 mm -50.59 -54.07 10.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -53.96 -33.58 57.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.569 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.46 -29.73 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.412 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.771 HD11 HD11 ' A' ' 11' ' ' LEU . 21.3 mt -67.4 -22.84 65.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -73.51 -24.03 60.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.575 1.172 . . . . 0.0 110.313 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -118.26 -6.21 10.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.038 HD23 HD11 ' A' ' 19' ' ' LEU . 9.5 tp -52.72 -87.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.038 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -118.68 -59.71 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.232 -179.897 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.501 ' C ' ' O ' ' A' ' 19' ' ' LEU . 13.5 t 30.18 42.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.353 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.5 t -176.6 -45.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.457 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.414 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.0 OUTLIER -58.91 -60.87 3.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.295 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.772 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -171.76 -37.39 0.03 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.798 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 95.47 16.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -84.35 -40.23 18.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.46 -14.06 60.13 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.927 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -66.01 -52.73 45.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.263 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.547 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -71.52 -17.41 62.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.381 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.07 -36.36 40.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.759 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -89.26 -32.07 17.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.966 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.2 mt -68.5 -27.93 38.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.495 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -70.63 -51.07 30.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.0 t -55.15 -41.1 71.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.759 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mt -71.94 -54.3 10.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -61.52 -16.29 46.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 108.244 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.495 ' N ' ' O ' ' A' ' 32' ' ' SER . 20.7 t-20 -81.14 51.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.74 38.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.757 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -107.26 -88.76 0.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 42.75 50.89 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -172.07 -139.82 2.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.53 1.144 . . . . 0.0 111.037 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.47 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.5 t80 -57.63 -28.59 63.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 0.0 110.975 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.772 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.41 -9.67 11.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 1.074 . . . . 0.0 109.277 -179.901 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.68 -62.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.625 HG23 HD23 ' A' ' 45' ' ' LEU . 8.6 t -64.7 -26.1 68.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.375 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.772 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.8 OUTLIER -67.89 -40.08 83.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.254 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.9 t -65.98 -58.17 6.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.282 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 1.3 m -60.12 -14.38 16.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.421 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -67.24 -52.61 38.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.473 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -58.8 -46.69 90.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.462 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.5 -48.56 80.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -58.94 -35.53 73.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.341 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.58 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -76.72 -54.6 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 111.046 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.6 104.68 1.47 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.443 1.09 . . . . 0.0 111.039 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.767 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.55 -39.21 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 0.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.33 -33.49 75.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 59' ' ' GLN . 18.8 mmtt -62.31 -54.57 38.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.957 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -47.12 -39.92 14.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.633 HD11 HG21 ' A' ' 27' ' ' VAL . 53.2 mt -72.36 -32.01 40.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.391 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 56' ' ' LYS . 2.4 mt-30 -65.43 -43.71 89.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.295 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.978 HD12 ' CD1' ' A' ' 70' ' ' ILE . 12.4 mt -56.35 -49.51 74.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.412 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -53.53 -49.32 55.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.412 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 0.9 OUTLIER -46.47 -36.84 7.03 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.517 1.136 . . . . 0.0 110.246 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 0.7 OUTLIER -74.58 -70.85 0.38 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.549 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 171.55 40.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.148 . . . . 0.0 109.245 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 22.0 t -105.81 108.36 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.549 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -50.3 -177.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.429 1.081 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.476 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -80.27 -22.23 41.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.405 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t-20 -82.65 -58.8 2.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.86 -33.81 18.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.978 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -74.39 -34.37 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.755 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.5 t -75.06 -66.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 108.258 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -41.2 -29.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.256 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.499 ' C ' ' H ' ' A' ' 75' ' ' HIS . 6.9 tmtt? -51.06 -71.1 0.07 Allowed 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.912 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -66.45 1.15 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.546 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.0 OUTLIER 69.13 81.97 0.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.653 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.764 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -128.33 5.93 5.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.588 1.18 . . . . 0.0 109.251 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.551 0 O-C-N 124.502 1.126 . . . . 0.0 108.364 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.568 ' N ' ' O ' ' A' ' 77' ' ' CYS . 3.3 t . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -61.35 -21.77 64.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -70.13 -53.38 17.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.35 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.565 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -68.12 -76.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 108.29 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.42 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 57.7 p -40.06 -25.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.477 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.48 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -79.7 -40.36 15.18 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.993 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.96 -33.68 59.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 109.274 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.73 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 44.3 mm -57.63 -58.23 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.8 m-20 -54.13 -41.53 68.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.92 -1.66 26.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.926 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.945 HD13 HD13 ' A' ' 11' ' ' LEU . 0.9 OUTLIER -96.15 -30.84 13.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.67 -19.79 42.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 0.0 110.325 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 66.4 t30 -110.82 -1.11 16.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.846 HD22 HG23 ' A' ' 27' ' ' VAL . 1.9 tp -49.14 -89.6 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.979 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -100.2 -47.42 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.545 ' O ' ' HB ' ' A' ' 21' ' ' THR . 3.5 t 42.62 22.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.403 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.645 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 165.12 -41.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.425 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.517 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -55.02 -25.59 31.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.632 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 140.73 114.12 1.09 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.963 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.496 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.29 -9.04 36.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 0.746 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.407 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 6.2 m-20 -79.21 -34.45 42.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.481 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.79 -19.79 65.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -62.11 -52.75 56.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.558 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 2.3 pttm -59.77 -14.85 16.41 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -76.82 -34.1 57.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.866 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -85.4 -30.29 23.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.11 . . . . 0.0 110.992 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.682 HD11 HD21 ' A' ' 15' ' ' LEU . 5.1 mt -63.79 -67.46 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.451 ' C ' ' O ' ' A' ' 31' ' ' ILE . 21.5 m -35.42 -35.83 0.06 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 31' ' ' ILE . 0.1 OUTLIER -59.67 -60.69 3.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.2 mp -67.63 -39.59 84.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.354 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -63.27 -26.14 68.64 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' ASN . 30.6 t30 -77.62 54.34 1.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 33.6 tttp -159.34 41.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.465 ' CB ' ' HB ' ' A' ' 42' ' ' ILE . . . -132.33 -98.8 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.4 m 60.4 55.03 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.014 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.729 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . 175.48 -93.46 0.09 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.019 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.437 ' HB3' HD13 ' A' ' 42' ' ' ILE . 1.3 t80 -76.48 -42.07 44.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 0.713 . . . . 0.0 110.928 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.749 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -88.33 -12.22 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.729 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.57 -58.99 0.69 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.487 HG23 HD23 ' A' ' 45' ' ' LEU . 4.7 t -67.94 -25.39 65.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 110.413 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.018 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.8 mt -68.95 -38.19 79.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.224 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.434 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.8 t -68.69 -59.06 3.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 108.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 m -57.76 -16.81 12.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 0.0 110.418 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -66.46 -56.9 8.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.717 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -52.77 -45.83 50.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -179.912 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.85 -51.54 69.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -57.74 -32.6 67.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.55 ' HD2' HD12 ' A' ' 57' ' ' LEU . 64.7 t80 -79.01 -53.16 7.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 111.014 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.42 104.92 1.92 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.441 HG21 ' HB3' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.6 -37.87 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 0.766 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.07 -36.92 85.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 109.362 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 59' ' ' GLN . 16.9 mmtt -60.89 -54.64 42.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.858 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.66 -45.45 14.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 -179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.409 HD13 ' HA ' ' A' ' 58' ' ' ILE . 45.7 mm -64.28 -34.05 66.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.544 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 39.3 tt0 -64.62 -54.49 31.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 1.062 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.1 mt -45.57 -41.32 9.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -68.64 -37.35 77.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.6 mm-40 -54.67 -47.09 74.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.795 ' OD2' HG23 ' A' ' 65' ' ' VAL . 0.2 OUTLIER -70.53 -63.34 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.5 OUTLIER 162.34 68.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.795 HG23 ' OD2' ' A' ' 63' ' ' ASP . 22.6 t -129.84 106.41 13.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.358 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.494 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -47.93 178.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.73 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -77.42 -28.6 52.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -82.55 -40.93 20.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -63.77 -36.13 82.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.062 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -73.73 -45.85 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.28 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.822 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.7 t -60.26 -43.59 96.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -48.66 -48.58 39.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.513 ' HE3' ' CD1' ' A' ' 52' ' ' PHE . 0.1 OUTLIER -43.18 -65.97 0.43 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.478 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -80.09 19.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.478 ' C ' ' O ' ' A' ' 74' ' ' ILE . 0.8 OUTLIER 33.57 52.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.586 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 1.018 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -97.87 31.41 2.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.568 ' O ' ' N ' ' A' ' 5' ' ' CYS . 38.3 t . . . . . 0 C--N 1.325 -0.486 1 CA-C-O 130.47 4.938 . . . . 0.0 108.363 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.454 ' C ' ' N ' ' A' ' 7' ' ' LEU . 6.1 m . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 108.344 -0.984 . . . . 0.0 108.344 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.418 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 59.0 t30 -41.76 -27.92 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.9 tp -64.71 -87.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.581 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.82 -74.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 108.336 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.48 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 30.4 p -38.49 -28.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -74.43 -41.17 37.78 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.949 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -74.57 -39.44 62.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 0.81 . . . . 0.0 109.283 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.693 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 50.6 mm -49.56 -52.44 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -54.69 -34.16 61.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.536 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -69.18 -32.01 71.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 110.434 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.86 HD21 HD13 ' A' ' 11' ' ' LEU . 15.2 mt -65.94 -21.3 66.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.359 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -68.48 -29.06 67.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.361 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -114.83 -14.32 11.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.286 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.05 HD23 ' CD1' ' A' ' 19' ' ' LEU . 7.0 tp -46.73 -82.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.05 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -105.31 -37.55 6.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.521 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.8 t 44.35 52.13 7.4 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.519 1.137 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.521 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.9 m 84.63 113.6 0.05 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 110.395 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mtmt 171.12 -69.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.643 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -129.33 -50.74 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.643 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.71 3.38 2.13 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 0.789 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 69.3 m-20 -85.9 -35.15 20.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.1 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.532 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.53 -13.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.918 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -72.1 -53.63 19.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.557 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 9.0 pttt -72.29 -15.8 61.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.379 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -83.26 -31.21 27.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.669 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -94.12 -25.94 16.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 27' ' ' VAL . 4.1 mt -75.53 -30.04 21.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.502 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -75.32 -46.83 30.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.936 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.14 -36.04 72.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.1 . . . . 0.0 109.92 -179.872 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.669 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 13.7 mt -81.38 -45.52 15.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.466 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 5.9 t -71.86 -6.85 44.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 108.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.6 t30 -72.24 56.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.257 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -170.65 36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.235 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -111.21 -89.35 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 38' ' ' ALA . 2.5 m 37.32 42.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.42 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -166.24 -121.56 0.57 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.593 ' HB3' HD13 ' A' ' 42' ' ' ILE . 2.4 t80 -61.93 -33.3 74.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.767 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.758 ' N ' HD13 ' A' ' 42' ' ' ILE . 0.0 OUTLIER -86.41 -13.92 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.282 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.19 -62.1 0.46 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.526 HG23 HD23 ' A' ' 45' ' ' LEU . 3.7 t -63.77 -26.74 68.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.399 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.959 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.9 mt -69.01 -42.92 75.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.407 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 2.2 t -67.81 -59.02 3.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 108.304 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.0 m -57.15 -17.77 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.547 ' HD3' HG22 ' A' ' 74' ' ' ILE . 1.3 mmpp? -65.52 -59.1 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.543 HG13 HD13 ' A' ' 57' ' ' LEU . 6.0 t -49.26 -39.14 12.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.407 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.4 mt -64.77 -62.4 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.24 -35.06 7.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.692 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 69.4 t80 -77.85 -55.72 5.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.99 103.28 1.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.442 1.089 . . . . 0.0 110.973 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.404 HG21 HG13 ' A' ' 27' ' ' VAL . 0.9 OUTLIER -45.0 -38.23 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.773 . . . . 0.0 109.251 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -42.52 98.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.317 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.9 mmtt -57.31 -53.53 57.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.78 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.2 -44.1 7.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.5 mp -67.85 -40.64 83.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.5 mm-40 -56.26 -41.46 75.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.812 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.9 mt -60.5 -57.69 11.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -49.09 -49.38 16.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.57 1.169 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.431 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -49.21 -37.59 23.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.515 ' O ' ' CE ' ' A' ' 64' ' ' LYS . 1.0 OUTLIER -73.23 -66.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.515 ' CE ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 166.92 42.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.627 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.3 t -109.13 107.94 24.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.235 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.483 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 3.7 m-20 -50.37 -177.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.887 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.693 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.47 -31.47 32.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -77.06 -55.34 5.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.391 1.057 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.507 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.45 -38.21 28.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.812 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -71.92 -48.51 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.463 ' HB2' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -59.64 -19.04 46.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.261 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.507 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.87 -44.23 56.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.576 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 9.8 tmtm? -52.36 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.547 HG22 ' HD3' ' A' ' 48' ' ' LYS . 0.0 OUTLIER -65.31 -4.35 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.1 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.565 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 14.6 t60 56.3 36.05 26.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.65 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.959 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -92.04 18.67 7.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.735 ' O ' ' O ' ' A' ' 76' ' ' ALA . 6.1 t . . . . . 0 C--N 1.325 -0.473 1 CA-C-O 130.489 4.947 . . . . 0.0 108.242 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.489 ' O ' HG23 ' A' ' 9' ' ' THR . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 108.294 -1.002 . . . . 0.0 108.294 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.3 t30 -40.62 -28.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.458 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.3 OUTLIER -67.14 -66.93 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.1 p -53.59 -57.16 11.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.589 1.181 . . . . 0.0 108.382 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.661 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 37.4 p -51.04 -24.24 3.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.422 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -79.18 -32.82 37.9 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 0.0 110.949 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.936 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.82 -42.75 17.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 0.741 . . . . 0.0 109.376 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.622 ' N ' HD12 ' A' ' 11' ' ' LEU . 41.9 mm -48.68 -53.4 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -54.86 -33.96 62.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.43 -20.39 60.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.345 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.911 HD11 HD11 ' A' ' 11' ' ' LEU . 29.2 mt -75.11 -24.99 58.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -74.54 -21.35 59.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.9 t30 -119.36 -3.43 10.49 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.814 HD23 HD11 ' A' ' 19' ' ' LEU . 1.4 tp -51.57 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.962 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.27 -37.21 9.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.405 1.066 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.67 ' O ' HG22 ' A' ' 21' ' ' THR . 2.7 t 46.28 66.66 0.91 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.525 1.14 . . . . 0.0 110.388 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.67 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.69 -21.73 0.14 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 19' ' ' LEU . 12.1 tmtt? -62.83 -23.11 67.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.615 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 153.45 93.81 0.1 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.434 1.084 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.428 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -66.18 -13.06 59.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 0.752 . . . . 0.0 109.248 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -77.35 -31.21 54.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -15.71 61.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.322 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.843 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -65.9 -52.77 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.31 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.761 ' HB2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -60.03 -18.84 49.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -73.37 -34.22 65.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.597 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -88.18 -32.7 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.977 HD13 ' CG2' ' A' ' 54' ' ' ILE . 1.9 mt -64.7 -25.15 37.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.589 1.181 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -72.43 -57.67 3.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.3 -28.48 63.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.112 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.468 ' HG ' ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mm? -78.53 -53.75 6.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 0.5 OUTLIER -68.21 -9.53 47.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 108.289 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.423 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.9 t-20 -79.41 52.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.33 65.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -144.94 -88.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.89 56.19 2.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.397 1.06 . . . . 0.0 110.042 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.573 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -162.8 -111.27 0.26 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.477 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.7 t80 -79.62 -36.48 37.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.777 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.89 -9.58 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.573 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.11 -60.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.215 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.458 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.3 p -65.36 -26.74 68.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.417 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.974 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -66.6 -37.36 84.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.413 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 7.1 t -68.48 -57.5 5.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 108.296 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.3 m -48.31 -22.98 0.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 110.458 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.521 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 4.1 mmtt -68.15 -55.08 13.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.572 ' HA ' HG21 ' A' ' 74' ' ' ILE . 68.8 t -54.26 -51.59 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.244 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.538 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.4 OUTLIER -57.13 -54.28 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -51.31 -37.32 46.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.489 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 68.2 t80 -76.66 -59.2 2.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.584 1.178 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.469 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.4 104.28 1.19 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.506 1.129 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.977 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.87 -40.51 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 0.811 . . . . 0.0 109.295 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.29 -31.23 70.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 13.4 mmtt -62.21 -52.6 63.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.112 HD22 HG23 ' A' ' 70' ' ' ILE . 10.4 mt -52.28 -40.56 61.94 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.407 HD13 ' HA ' ' A' ' 58' ' ' ILE . 21.6 mm -60.15 -40.94 84.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.425 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.2 tt0 -60.81 -22.52 64.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.349 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.742 ' HB3' HG21 ' A' ' 65' ' ' VAL . 33.9 mt -75.48 -58.56 3.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.234 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.423 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.82 -36.35 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.425 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.7 mm-40 -50.77 -55.44 16.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 110.268 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.542 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -64.73 -60.54 2.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.3 OUTLIER 159.91 81.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.76 HG12 HG12 ' A' ' 70' ' ' ILE . 12.9 t -138.99 95.3 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.422 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.9 m-20 -50.23 -178.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.577 1.173 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.661 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -64.18 -47.72 78.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t30 -60.64 -57.69 11.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.379 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.05 -32.03 3.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.112 HG23 HD22 ' A' ' 57' ' ' LEU . 14.4 mm -76.54 -35.51 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.925 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -86.93 6.63 31.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 108.344 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.92 -51.67 4.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.489 ' HD3' ' CE1' ' A' ' 52' ' ' PHE . 9.6 ttmm -51.3 -69.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.826 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.93 -7.04 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.503 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 7.9 t60 50.46 51.79 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.572 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.974 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -87.11 14.92 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 1 CA-C-O 130.456 4.931 . . . . 0.0 108.326 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 50.5 m . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 108.331 -0.989 . . . . 0.0 108.331 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.411 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.7 m-20 -53.47 -21.06 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.453 HD22 ' HA ' ' A' ' 7' ' ' LEU . 1.7 tm? -70.18 -46.53 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.333 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.564 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -82.67 -76.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.415 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 71.4 p -38.7 -27.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.478 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -77.55 -42.26 18.24 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.977 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -72.83 -32.82 65.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 0.751 . . . . 0.0 109.307 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.768 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 24.6 mm -57.53 -53.62 41.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -55.87 -40.71 73.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -71.22 -17.75 62.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.435 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 1.048 HD21 HD11 ' A' ' 31' ' ' ILE . 1.0 OUTLIER -80.11 -21.29 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -66.6 -27.12 67.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.452 ' O ' ' C ' ' A' ' 18' ' ' LEU . 4.8 t-20 -112.79 -17.81 12.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.126 HD23 ' CD1' ' A' ' 19' ' ' LEU . 4.7 tp -36.26 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.126 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -107.54 -36.91 6.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.165 . . . . 0.0 109.327 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.508 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.0 t 40.65 62.72 1.31 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.333 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.564 ' O ' ' CB ' ' A' ' 22' ' ' LYS . 2.3 m 83.27 111.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.457 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 21' ' ' THR . 2.1 mttt 158.76 -53.22 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 1.004 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -172.1 96.63 0.11 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.541 1.15 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -74.16 14.38 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 0.738 . . . . 0.0 109.259 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.529 ' H ' ' C ' ' A' ' 23' ' ' GLY . 36.2 m-20 -92.78 -30.92 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.437 ' HD2' ' O ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -76.92 -13.47 59.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.942 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -69.62 -52.29 33.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.542 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.85 -17.2 55.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.33 -32.81 55.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.63 ' CE2' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -89.32 -31.78 17.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 1.048 HD11 HD21 ' A' ' 15' ' ' LEU . 2.3 mt -67.25 -28.12 41.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -74.46 -52.51 11.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 66.3 m -58.05 -31.13 66.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.63 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 3.2 mp -79.62 -50.56 10.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -70.93 -6.56 39.49 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 1.082 . . . . 0.0 108.305 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 29.6 t30 -74.03 55.1 0.55 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.25 40.33 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.484 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -110.09 -91.07 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER 38.76 43.66 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.045 -179.925 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -156.74 -138.55 2.55 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.508 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.6 t80 -57.43 -30.91 65.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.427 0.722 . . . . 0.0 111.012 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.761 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.46 -10.5 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.52 -60.6 0.68 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.8 p -65.66 -24.86 67.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.367 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.958 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.4 mt -69.27 -38.91 78.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.446 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.1 t -69.46 -61.47 1.77 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.81 -20.9 2.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.377 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.8 mmpt? -65.58 -58.43 5.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.14 . . . . 0.0 109.295 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.94 HG13 HD13 ' A' ' 57' ' ' LEU . 53.4 t -50.64 -39.22 17.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.446 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.0 OUTLIER -64.7 -62.15 1.75 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.52 -25.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.255 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.633 ' HD2' HD12 ' A' ' 57' ' ' LEU . 74.3 t80 -89.28 -63.42 1.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.405 1.066 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.453 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 134.75 102.24 0.72 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.86 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -48.09 -39.88 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -63.23 -33.56 75.75 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' GLY . 3.0 mttp -66.1 -58.86 4.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.034 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -42.87 -40.27 2.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.778 HD11 HG21 ' A' ' 27' ' ' VAL . 34.6 mt -68.57 -59.93 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.8 tt0 -45.36 -40.22 7.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.214 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 1.067 HD12 HD11 ' A' ' 70' ' ' ILE . 3.5 mt -54.61 -51.29 65.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.12 -48.76 12.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -53.59 -35.53 60.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.505 1.128 . . . . 0.0 110.319 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.62 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 5.2 t0 -70.8 -69.07 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.62 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.9 OUTLIER 170.56 41.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.3 t -117.97 104.79 16.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.53 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.4 m-20 -48.6 -179.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.768 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.13 -22.73 38.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -89.43 -48.22 7.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -56.67 -33.75 66.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.067 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -77.69 -36.69 23.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.752 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -77.83 -1.84 33.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 0.0 108.298 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.05 -40.83 10.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HE2' ' CZ ' ' A' ' 52' ' ' PHE . 0.8 OUTLIER -53.02 -55.54 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.418 1.074 . . . . 0.0 109.23 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.763 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.17 5.87 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.521 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 40.4 t60 52.53 41.11 30.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.958 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -88.36 43.37 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.425 1.078 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 33.2 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 108.277 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 8' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 108.279 -1.008 . . . . 0.0 108.279 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -39.63 -32.33 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.16 . . . . 0.0 109.265 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.422 ' N ' ' C ' ' A' ' 5' ' ' CYS . 6.3 mp -71.41 -53.35 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -66.4 -78.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.485 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 43.4 p -40.36 -25.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 0.0 110.426 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.66 -39.95 33.18 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 0.0 111.069 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -80.85 -30.64 35.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 0.789 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.58 ' N ' HD12 ' A' ' 11' ' ' LEU . 38.1 mm -59.89 -58.32 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -54.16 -46.16 72.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -68.27 -11.88 60.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.361 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.744 HD12 HD13 ' A' ' 18' ' ' LEU . 0.9 OUTLIER -83.21 -27.62 29.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.55 -25.45 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.263 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -103.99 -4.21 23.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.01 HD22 HG23 ' A' ' 27' ' ' VAL . 7.1 tp -46.01 -88.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.899 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.4 -54.16 2.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.796 HG22 ' O ' ' A' ' 20' ' ' THR . 1.3 m 24.54 51.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.509 1.131 . . . . 0.0 110.43 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.493 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 0.5 OUTLIER 179.48 -52.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.493 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.7 OUTLIER -71.79 -76.1 0.12 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.725 ' O ' ' HB2' ' A' ' 24' ' ' ALA . . . -143.32 -100.17 0.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.034 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 158.01 -26.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 0.804 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -52.55 -27.82 18.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.852 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -72.09 -16.22 62.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.284 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 1.01 HG23 HD22 ' A' ' 18' ' ' LEU . 0.8 OUTLIER -63.71 -51.63 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.527 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -63.41 -19.12 64.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -76.7 -31.4 57.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.135 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.685 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.3 t80 -91.03 -25.22 19.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.733 HD11 HD21 ' A' ' 15' ' ' LEU . 24.3 mt -74.13 -25.42 19.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.488 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.12 -47.91 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 110.022 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -58.19 -33.84 69.71 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.685 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 0.3 OUTLIER -80.52 -48.84 12.18 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.9 t -70.54 -7.1 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.243 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.488 ' N ' ' O ' ' A' ' 32' ' ' SER . 31.7 t30 -71.59 55.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.32 39.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.776 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -103.84 -97.29 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.7 m 40.24 42.52 1.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -160.65 -138.85 2.53 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.499 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.7 t80 -55.82 -29.35 59.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 111.051 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.776 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -89.04 -11.62 10.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.3 -59.95 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 77.8 p -65.82 -26.49 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.609 1.193 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.774 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.7 OUTLIER -67.88 -44.72 76.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.6 t -60.6 -55.2 36.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 108.299 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.9 m -62.87 -11.21 16.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.135 . . . . 0.0 110.43 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -48.39 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.693 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.91 -47.57 90.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.474 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.09 -50.59 72.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -58.7 -43.53 90.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.702 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 63.8 t80 -66.39 -50.66 62.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 119.57 104.7 2.09 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.449 1.093 . . . . 0.0 110.928 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.21 -39.73 3.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -62.34 -38.96 91.49 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.6 mmpt? -60.19 -55.45 33.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.393 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.735 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.68 -42.93 7.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.249 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.2 mm -68.66 -38.61 79.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -59.58 -42.33 92.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.248 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 ' HZ ' ' A' ' 52' ' ' PHE . 5.9 mt -60.0 -56.28 23.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -50.99 -45.57 29.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -55.18 -39.85 70.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.557 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 13.6 t0 -69.58 -62.45 1.38 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.557 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.2 OUTLIER 159.69 44.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.631 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.9 t -109.11 109.56 28.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.364 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.441 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -49.92 -179.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.292 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.499 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -80.41 -30.39 37.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.356 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.05 -51.51 9.47 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.435 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.58 -36.04 55.18 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.735 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -74.25 -46.74 43.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.792 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -63.07 -14.02 43.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 108.251 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -79.86 -42.77 23.55 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.58 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 2.7 tmtt? -49.82 -69.97 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.421 ' N ' ' HD3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -61.88 -7.47 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 109.262 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.412 ' H ' ' C ' ' A' ' 73' ' ' LYS . 52.6 t60 65.3 83.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.611 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.792 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -142.11 72.25 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.4 1.063 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.2 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 108.316 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.905 ' O ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.526 ' HA ' ' CG2' ' A' ' 9' ' ' THR . 27.3 t-20 -55.66 -19.11 9.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -67.71 -79.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.506 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.0 p -48.28 -66.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 108.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.905 HG22 ' O ' ' A' ' 5' ' ' CYS . 14.8 t -43.54 -24.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.437 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -75.25 -38.69 38.68 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.965 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.19 -36.11 27.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.721 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 30.8 mm -50.53 -50.05 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 18.5 m-20 -52.77 -35.66 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -70.17 -28.83 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.807 HD22 ' CG2' ' A' ' 27' ' ' VAL . 31.1 mt -67.61 -22.47 65.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -74.36 -23.88 59.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.245 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -116.43 -7.91 11.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.025 HD23 HD11 ' A' ' 19' ' ' LEU . 8.9 tp -53.06 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.025 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.93 -57.62 2.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.487 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.2 t 31.63 39.49 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.469 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -178.52 -38.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.409 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.44 -62.97 1.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.743 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.13 -32.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.743 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 95.39 21.65 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -90.58 -42.73 10.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.381 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.777 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.1 -15.37 59.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.23 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.819 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -65.39 -52.73 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 109.353 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.545 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -67.92 -14.24 62.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -82.11 -36.77 27.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.789 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.4 OUTLIER -90.76 -24.13 20.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 111.044 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.924 ' CD1' HG21 ' A' ' 54' ' ' ILE . 60.7 mt -73.92 -33.31 36.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -74.36 -48.71 26.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.612 1.195 . . . . 0.0 110.052 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.78 -32.85 69.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.996 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.789 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -81.06 -49.25 11.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.8 t -70.61 -5.93 32.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 108.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 33.6 t-20 -72.19 54.92 0.31 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 tttt -174.71 39.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -105.64 -91.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 40.12 45.11 1.63 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.423 1.077 . . . . 0.0 109.996 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -154.9 -142.03 3.36 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.481 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.0 t80 -57.06 -30.28 64.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 0.756 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.782 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.75 -11.63 11.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.579 1.174 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.25 -58.84 0.79 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.436 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 5.7 m -67.14 -25.89 66.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.435 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.885 HD13 ' HA ' ' A' ' 76' ' ' ALA . 3.7 mt -67.91 -38.63 83.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.916 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.462 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.6 t -70.7 -60.92 1.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.309 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 87.1 m -53.47 -18.92 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.396 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.468 ' HB3' HG22 ' A' ' 74' ' ' ILE . 6.3 mmtp -65.89 -59.29 4.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.438 ' HA ' HG21 ' A' ' 74' ' ' ILE . 57.6 t -50.97 -41.81 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.462 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 0.8 OUTLIER -62.44 -58.79 6.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 32.9 t70 -47.46 -37.61 12.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.59 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 60.4 t80 -78.75 -53.71 6.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.953 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 117.09 105.78 2.39 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.924 HG21 ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.24 -37.69 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.363 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.471 ' HA ' HD12 ' A' ' 58' ' ' ILE . 1.1 m-20 -63.49 -35.86 81.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.3 OUTLIER -60.27 -57.28 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.24 -179.899 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.07 HD22 HG23 ' A' ' 70' ' ' ILE . 11.2 mt -51.59 -40.77 60.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.471 HD12 ' HA ' ' A' ' 55' ' ' ASP . 51.5 mt -60.04 -43.04 91.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.433 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.4 tm0? -58.83 -20.83 54.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.928 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.814 ' HB3' HG21 ' A' ' 65' ' ' VAL . 21.7 mt -77.17 -59.76 2.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.507 HD12 HG13 ' A' ' 70' ' ' ILE . 0.1 OUTLIER -38.38 -31.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.348 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 60' ' ' LEU . 1.2 mm-40 -54.19 -50.91 65.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -70.06 -61.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.549 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 16.3 mttt 160.02 81.08 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 0.0 109.229 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.814 HG21 ' HB3' ' A' ' 60' ' ' LEU . 6.0 t -136.05 102.47 3.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 0.0 109.281 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.419 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.51 177.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.721 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -70.44 -45.59 65.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.492 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.9 t-20 -62.44 -57.19 12.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.418 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -48.12 -33.39 8.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.317 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.07 HG23 HD22 ' A' ' 57' ' ' LEU . 8.8 mm -72.4 -32.85 43.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.863 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -84.61 -2.92 58.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 108.327 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -84.07 -45.09 13.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.663 ' CE ' HD11 ' A' ' 60' ' ' LEU . 7.8 ttmm -54.58 -57.65 10.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.789 HD11 HD11 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -79.54 8.96 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.544 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 6.5 t60 38.41 45.6 0.85 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 109.567 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.43 27.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 18.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.34 179.96 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 5.5 t . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.328 -0.99 . . . . 0.0 108.328 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -57.06 -27.01 61.32 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 0.0 109.295 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.432 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -73.03 -49.7 27.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.58 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -65.4 -82.75 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.359 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 1.021 HG23 ' CB ' ' A' ' 67' ' ' ALA . 1.8 m -38.75 -28.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.59 -40.83 52.87 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.606 1.192 . . . . 0.0 111.021 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.981 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -77.18 -34.62 56.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.482 0.754 . . . . 0.0 109.34 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.564 ' N ' HD12 ' A' ' 11' ' ' LEU . 44.3 mm -50.19 -52.7 13.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.1 m-20 -58.05 -33.31 68.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.76 -25.24 63.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.37 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 1.143 HD22 HG22 ' A' ' 27' ' ' VAL . 75.1 mt -68.98 -32.11 71.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.409 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.9 OUTLIER -72.13 -23.25 61.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 1.078 . . . . 0.0 110.248 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -110.78 -5.22 15.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 HD11 ' A' ' 19' ' ' LEU . 0.8 OUTLIER -57.06 -88.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.239 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.953 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -99.09 -47.7 5.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.56 ' O ' ' HB ' ' A' ' 21' ' ' THR . 4.7 t 41.12 24.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.47 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.658 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 163.78 -42.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.412 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 11.1 mptt -53.79 -29.71 41.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.491 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 143.34 110.72 0.76 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.44 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -61.49 -14.68 31.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 0.0 109.263 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -73.75 -36.2 65.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.425 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -17.12 64.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.369 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 1.143 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -65.04 -52.75 49.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -57.78 -19.32 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.28 -36.16 66.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.626 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -86.49 -29.31 22.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 111.008 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.502 ' CD1' HG13 ' A' ' 27' ' ' VAL . 63.4 mt -68.66 -33.42 59.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.458 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -74.3 -41.75 60.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 109.958 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.11 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 0.0 110.009 -179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.566 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 2.4 mp -79.05 -49.51 12.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.68 -26.39 67.01 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 32' ' ' SER . 13.4 t-20 -43.69 -27.48 0.32 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.431 ' N ' ' C ' ' A' ' 35' ' ' CYS . 19.3 mttt -83.91 49.04 1.54 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.589 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -117.56 -97.92 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 38.08 40.88 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 110.025 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.446 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -152.37 -131.49 1.7 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.463 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.2 t80 -63.45 -30.88 71.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.795 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.756 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.38 -11.18 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.3 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.457 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.32 -59.83 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.5 p -66.47 -26.86 67.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.448 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.914 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.05 -39.82 86.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -67.16 -50.54 60.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 108.291 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.406 ' HA ' ' CD1' ' A' ' 50' ' ' LEU . 2.8 m -53.35 -27.32 22.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.38 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.477 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -62.35 -59.52 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.4 t -43.88 -39.47 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.317 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.406 ' CD1' ' HA ' ' A' ' 47' ' ' THR . 0.7 OUTLIER -66.09 -44.41 84.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 48' ' ' LYS . 0.2 OUTLIER -62.21 -37.04 83.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.488 ' HD2' HD12 ' A' ' 57' ' ' LEU . 55.6 t80 -75.72 -50.94 13.85 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.471 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 118.26 105.9 2.28 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.402 HD12 ' H ' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -46.8 -38.53 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 0.0 109.353 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.59 -35.73 80.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.394 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 53' ' ' GLY . 7.2 mttt -61.69 -58.7 7.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -41.45 -41.17 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 9.7 mm -70.01 -51.95 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.37 179.892 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.73 -41.04 14.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.928 HD12 HD11 ' A' ' 70' ' ' ILE . 14.9 mt -61.41 -59.64 4.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.553 HD11 HG22 ' A' ' 12' ' ' ILE . 0.1 OUTLIER -48.05 -44.82 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.367 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -54.28 -38.69 66.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.291 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.578 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.6 OUTLIER -74.08 -63.76 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.578 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 ttmt 157.48 64.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.644 HG21 ' HB3' ' A' ' 60' ' ' LEU . 25.7 t -122.89 115.06 44.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.361 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.427 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.04 178.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 1.021 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -82.62 -35.6 26.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -74.07 -50.8 18.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.604 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -51.53 -44.89 62.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.928 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -66.47 -35.35 74.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.828 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -83.72 5.6 24.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.57 1.168 . . . . 0.0 108.252 -179.948 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.604 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -90.48 -43.45 10.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.702 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -57.14 -58.74 6.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.669 HD13 ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -80.35 10.58 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.305 -179.933 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.504 ' C ' ' O ' ' A' ' 74' ' ' ILE . 2.3 m-70 32.17 50.13 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.566 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.914 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.79 8.12 21.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.242 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 37.4 t . . . . . 0 C--N 1.325 -0.472 1 CA-C-O 130.44 4.924 . . . . 0.0 108.32 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.442 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.414 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 38.4 t30 -45.2 -24.73 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.442 ' N ' ' C ' ' A' ' 5' ' ' CYS . 5.8 tt -64.35 -72.9 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.406 ' C ' ' N ' ' A' ' 10' ' ' GLY . 18.3 p -48.86 -56.5 8.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.777 HG22 ' C ' ' A' ' 67' ' ' ALA . 7.1 p -51.25 -18.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.447 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.406 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -81.62 -36.53 19.48 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.447 1.092 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.978 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.66 -32.77 23.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.232 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 33.9 mm -58.35 -57.21 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.367 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 6.7 m-80 -54.37 -46.26 72.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -70.49 -5.62 30.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.538 1.148 . . . . 0.0 110.377 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.767 HD12 HD13 ' A' ' 18' ' ' LEU . 1.0 OUTLIER -90.77 -27.52 18.85 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.37 -25.38 65.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -103.2 -3.84 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.906 HD22 HG23 ' A' ' 27' ' ' VAL . 4.6 tp -50.02 -90.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.9 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.54 -55.83 2.38 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.46 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.8 t 34.04 37.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.364 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.69 -40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.352 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.443 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.8 OUTLIER -58.13 -58.54 8.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.744 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 176.48 -30.32 0.08 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.847 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 89.32 27.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 0.788 . . . . 0.0 109.335 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -98.08 -36.33 10.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.587 1.18 . . . . 0.0 109.322 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.666 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.95 -14.38 62.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.324 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.906 HG23 HD22 ' A' ' 18' ' ' LEU . 2.3 p -67.04 -53.09 36.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.54 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -65.6 -12.88 57.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -82.98 -37.38 24.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.788 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.0 OUTLIER -86.02 -29.6 23.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 0.0 111.055 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.754 HD11 HG22 ' A' ' 27' ' ' VAL . 49.4 mt -69.05 -34.41 63.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.343 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 22.1 m -75.87 -34.13 60.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 109.973 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.3 OUTLIER -68.64 -38.2 80.3 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.583 1.177 . . . . 0.0 109.994 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.788 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 9.6 mt -80.43 -44.93 18.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.451 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.5 t -69.96 -25.96 63.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.1 . . . . 0.0 108.283 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.9 t30 -41.57 -28.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 35' ' ' CYS . 11.1 pttp -86.17 48.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.52 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -116.2 -104.65 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 19.4 t 41.34 48.89 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.039 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.519 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -159.67 -113.57 0.34 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.549 1.156 . . . . 0.0 111.054 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.469 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.7 t80 -77.89 -33.65 51.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 111.029 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.798 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.05 -11.18 10.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.519 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.92 -60.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.32 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.0 p -65.77 -27.18 68.1 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.491 1.12 . . . . 0.0 110.411 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.902 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.14 -40.28 86.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.97 -49.82 59.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.6 m -60.84 -19.78 60.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 110.457 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 11.7 mttp -68.06 -46.36 71.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 109.384 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.552 HG22 HD11 ' A' ' 57' ' ' LEU . 4.1 t -59.13 -42.49 86.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.422 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -65.6 -48.65 71.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.917 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -33.21 70.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 56' ' ' LYS . 53.8 t80 -76.89 -56.9 4.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.99 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.48 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.12 104.24 1.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -44.49 -39.1 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -63.18 -40.92 98.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.461 1.101 . . . . 0.0 109.358 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -55.33 -55.77 27.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.552 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -43.26 -46.65 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.599 HD13 ' HB1' ' A' ' 24' ' ' ALA . 7.7 mt -65.48 -38.66 82.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.593 1.183 . . . . 0.0 109.354 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -60.09 -41.45 92.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.592 1.182 . . . . 0.0 110.261 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 1.063 HD12 ' CD1' ' A' ' 70' ' ' ILE . 5.8 mt -61.42 -57.28 12.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.358 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.433 HD11 ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -52.91 -43.82 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.31 -40.1 64.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.563 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 3.1 t0 -73.74 -64.48 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.594 ' CG ' ' O ' ' A' ' 64' ' ' LYS . 0.3 OUTLIER 159.45 58.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.647 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.5 t -117.36 111.4 34.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.538 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.1 m-20 -48.5 178.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.777 ' C ' HG22 ' A' ' 9' ' ' THR . . . -77.11 -30.54 55.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.603 ' OD1' HG21 ' A' ' 9' ' ' THR . 1.0 OUTLIER -80.1 -52.03 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.1 -29.25 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.063 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -81.5 -50.98 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.343 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.802 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -54.01 -54.62 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.57 1.169 . . . . 0.0 108.321 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -50.48 -41.72 53.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.766 ' HG3' HD13 ' A' ' 74' ' ' ILE . 0.0 OUTLIER -45.9 -52.96 10.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.433 1.083 . . . . 0.0 109.248 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.766 HD13 ' HG3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -90.91 23.4 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.231 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.582 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 11.9 t-160 40.18 38.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.595 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.902 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -81.12 3.31 23.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.572 ' O ' HD11 ' A' ' 45' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.512 1.132 . . . . 0.0 108.246 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 108.276 -1.009 . . . . 0.0 108.276 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.621 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.5 t-20 -36.63 -33.37 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 5' ' ' CYS . 3.0 tm? -50.88 -73.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.533 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -87.74 -70.88 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 108.292 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.719 HG23 ' HB3' ' A' ' 67' ' ' ALA . 2.2 m -38.58 -29.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.416 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.621 ' HA3' ' O ' ' A' ' 6' ' ' ASN . . . -76.52 -44.38 16.58 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.985 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -71.31 -32.53 68.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.413 0.714 . . . . 0.0 109.309 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.574 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -55.99 -57.3 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.275 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -52.65 -32.06 40.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.477 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.37 -31.44 69.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.427 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.843 HD21 HD13 ' A' ' 11' ' ' LEU . 13.9 mt -66.56 -24.42 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.351 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.69 -30.41 71.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.419 ' O ' ' C ' ' A' ' 18' ' ' LEU . 8.1 t-20 -111.78 -23.62 10.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.923 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.086 HD23 HD11 ' A' ' 19' ' ' LEU . 5.5 tp -39.02 -82.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -102.68 -35.82 8.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.309 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.527 ' O ' ' CB ' ' A' ' 21' ' ' THR . 7.0 t 44.79 48.69 9.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.407 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.527 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.7 m 84.13 113.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.363 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mttp 174.53 -66.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -134.76 -44.81 0.11 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.11 -0.96 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.6 m-20 -80.9 -35.06 32.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.923 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.544 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.31 -14.42 62.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.809 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.4 OUTLIER -70.12 -53.96 21.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.564 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -70.71 -18.03 62.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.21 -33.61 43.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.514 ' O ' HD23 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -90.7 -29.43 17.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.012 179.922 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.809 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.6 mt -67.79 -31.81 53.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.431 1.082 . . . . 0.0 109.226 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.04 -51.61 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.989 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 23.2 t -59.73 -31.44 69.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.461 1.1 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.514 HD23 ' O ' ' A' ' 30' ' ' TYR . 3.1 mm? -79.11 -47.97 15.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.45 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -74.26 -4.21 34.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.405 1.065 . . . . 0.0 108.325 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 32' ' ' SER . 39.7 t30 -72.28 54.35 0.3 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 109.34 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.79 40.04 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.347 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.603 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -104.37 -95.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.422 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 37.52 42.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.026 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.431 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.27 -128.85 1.32 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.496 1.122 . . . . 0.0 110.994 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.467 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.3 t80 -65.81 -29.99 70.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.477 0.751 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.757 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.98 -11.4 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.326 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.465 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.96 -62.19 0.44 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.46 1.1 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.527 HG23 HD23 ' A' ' 45' ' ' LEU . 1.2 t -65.01 -25.92 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.405 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.757 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.5 OUTLIER -68.1 -39.66 82.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.406 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.0 t -67.47 -59.44 3.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 108.288 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 40.8 m -54.55 -19.12 5.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.437 ' NZ ' ' OD2' ' A' ' 51' ' ' ASP . 0.0 OUTLIER -66.91 -54.12 25.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.594 HG13 HD13 ' A' ' 57' ' ' LEU . 5.8 t -54.45 -44.61 68.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -61.76 -49.1 77.77 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . 0.437 ' OD2' ' NZ ' ' A' ' 48' ' ' LYS . 37.4 t0 -56.44 -35.69 68.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.531 ' CZ ' ' HE3' ' A' ' 73' ' ' LYS . 49.7 t80 -78.97 -56.94 4.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.467 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.71 106.56 1.28 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.537 1.148 . . . . 0.0 110.966 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.59 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.75 -39.01 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -65.73 -36.32 83.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.7 mmtt -61.63 -54.89 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.732 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.64 -41.93 10.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 109.37 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.455 HD11 HG21 ' A' ' 27' ' ' VAL . 39.5 mm -70.96 -34.83 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 56' ' ' LYS . 27.3 mt-30 -63.04 -36.28 83.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.361 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.738 ' HB3' HG21 ' A' ' 65' ' ' VAL . 7.0 mt -65.24 -59.36 4.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.11 -42.86 6.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -51.73 -40.03 59.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.552 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.3 t70 -76.34 -64.55 1.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.372 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 159.81 68.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.738 HG21 ' HB3' ' A' ' 60' ' ' LEU . 19.4 t -125.63 108.73 20.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.439 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -50.16 -178.26 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.719 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -77.16 -38.63 51.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -76.35 -38.94 55.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.11 -34.24 74.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.736 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -81.61 -50.1 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.743 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.4 OUTLIER -58.95 -24.96 63.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.56 -40.01 64.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.402 1.063 . . . . 0.0 109.295 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.531 ' HE3' ' CZ ' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -51.25 -72.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.46 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -56.85 -10.31 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.588 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 17.0 t60 66.97 70.61 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.743 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -101.98 -89.65 0.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 11.9 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.107 . . . . 0.0 108.241 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.457 ' C ' ' N ' ' A' ' 7' ' ' LEU . 2.2 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 108.267 -1.012 . . . . 0.0 108.267 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.408 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 2.2 t30 -40.13 -28.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.457 ' N ' ' C ' ' A' ' 5' ' ' CYS . 0.5 OUTLIER -65.63 -70.61 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 25.0 p -51.25 -56.42 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.336 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.639 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 50.2 p -54.11 -18.65 3.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 0.0 110.389 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -84.84 -38.1 9.71 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.517 1.136 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.945 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -84.2 -19.74 33.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 0.0 109.241 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.749 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.5 mm -70.61 -57.6 7.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 10.6 m-20 -58.34 -37.67 75.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.438 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -75.61 -14.66 60.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.385 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 1.032 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.0 mp -84.43 -22.31 30.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.608 1.193 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.45 -20.0 41.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -110.52 -1.35 17.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.863 HD13 HD12 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -53.03 -90.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.959 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -102.05 -48.7 4.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.562 ' O ' ' HB ' ' A' ' 21' ' ' THR . 1.9 t 39.79 25.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.351 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.672 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 162.7 -41.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.4 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.478 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -54.67 -31.42 57.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.422 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 145.95 112.16 0.74 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.949 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.83 -13.42 33.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.317 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.453 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 2.7 m-20 -75.9 -32.22 59.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.484 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -70.07 -18.71 63.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -63.82 -53.99 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.23 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.571 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 13.5 pttt -55.53 -24.53 32.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -66.77 -36.52 82.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.557 1.161 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 1.032 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -86.79 -27.63 23.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.57 HD12 HG13 ' A' ' 27' ' ' VAL . 64.6 mt -71.75 -26.99 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.84 -46.96 50.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.99 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.27 -33.76 72.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.071 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.585 HD12 ' CE1' ' A' ' 30' ' ' TYR . 8.6 mt -80.28 -46.06 16.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.0 t -74.35 -4.28 35.38 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.561 1.163 . . . . 0.0 108.272 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.457 ' N ' ' O ' ' A' ' 32' ' ' SER . 24.6 t-20 -71.23 53.87 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 tptt -174.37 39.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.206 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -113.4 -97.41 0.44 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 40.67 45.76 2.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.069 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.521 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.51 -117.88 0.68 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.461 1.101 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.452 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.9 t80 -74.17 -33.75 63.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 0.744 . . . . 0.0 110.98 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.785 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.36 -11.13 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.521 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.63 -60.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 19.9 p -65.88 -27.03 67.91 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.407 1.067 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.785 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -67.05 -40.17 87.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.0 t -68.87 -54.63 14.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 108.414 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 15.0 m -57.07 -21.57 32.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.468 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -63.06 -56.34 17.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.382 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.694 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -51.25 -44.3 30.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.63 1.206 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.408 HD23 HG12 ' A' ' 49' ' ' VAL . 0.8 OUTLIER -60.75 -46.66 89.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -61.6 -29.99 70.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.261 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.594 ' HD2' HD12 ' A' ' 57' ' ' LEU . 67.5 t80 -81.18 -55.51 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 129.23 104.11 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.497 HG22 ' CG1' ' A' ' 27' ' ' VAL . 0.8 OUTLIER -47.91 -40.88 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.239 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -66.13 -33.42 75.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 59' ' ' GLN . 9.1 mmpt? -62.6 -55.28 28.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.047 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.45 -41.72 9.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.714 HD11 HG11 ' A' ' 27' ' ' VAL . 4.4 mt -68.75 -37.65 77.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -61.21 -44.17 97.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 110.305 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.873 HD11 ' HE3' ' A' ' 73' ' ' LYS . 7.6 mt -56.68 -50.9 70.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.356 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.41 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -52.07 -48.94 41.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.41 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -51.48 -38.07 52.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 0.0 110.345 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.2 t70 -70.14 -65.17 0.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.28 44.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.605 HG21 ' HB3' ' A' ' 60' ' ' LEU . 23.1 t -109.17 112.07 38.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.252 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.548 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.6 m-20 -49.51 179.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.639 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -77.95 -23.41 48.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 71' ' ' CYS . 0.6 OUTLIER -84.35 -59.14 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.556 1.16 . . . . 0.0 109.341 179.928 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.75 -30.76 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 109.347 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.047 HG23 HD23 ' A' ' 57' ' ' LEU . 0.4 OUTLIER -77.75 -39.51 26.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.83 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.8 t -71.51 -67.94 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 108.25 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 71' ' ' CYS . . . -35.64 -42.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 0.0 109.273 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.873 ' HE3' HD11 ' A' ' 60' ' ' LEU . 1.0 OUTLIER -45.16 -66.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.772 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -78.45 16.38 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.741 ' O ' HD13 ' A' ' 45' ' ' LEU . 18.0 t-160 48.18 34.37 4.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.603 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.83 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -76.38 -1.6 27.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.324 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.522 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.5 1 CA-C-O 130.496 4.951 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 7.1 m . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 108.387 -0.968 . . . . 0.0 108.387 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.443 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 13.7 t-20 -44.25 -26.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.81 -59.35 2.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.579 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -66.06 -77.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 108.324 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.495 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 75.5 p -38.77 -27.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.395 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.76 -41.22 50.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.964 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.19 -36.84 39.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 0.706 . . . . 0.0 109.254 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.609 HG21 ' HA ' ' A' ' 67' ' ' ALA . 37.9 mm -51.61 -52.57 20.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 24.9 m-20 -53.55 -33.09 53.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.38 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.542 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.6 OUTLIER -69.3 -34.74 75.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.94 HD22 ' CG2' ' A' ' 27' ' ' VAL . 18.6 mt -63.26 -22.47 66.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.479 ' O ' HG21 ' A' ' 20' ' ' THR . 1.4 mt-10 -70.08 -26.86 64.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.6 t-20 -115.25 -11.25 11.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.042 HD23 HD13 ' A' ' 19' ' ' LEU . 1.7 tp -56.43 -89.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.042 HD13 HD23 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -108.1 -57.87 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.689 ' O ' HG22 ' A' ' 21' ' ' THR . 1.3 t 36.4 91.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 110.376 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.689 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.96 -21.43 0.14 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.401 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.494 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -60.06 -61.84 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.266 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.623 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.64 -41.86 0.02 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.623 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.45 15.41 0.95 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 0.744 . . . . 0.0 109.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -102.48 -43.43 5.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.31 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.644 ' HB3' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.37 -13.64 62.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.4 1.062 . . . . 0.0 109.312 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 1.024 HG23 HD22 ' A' ' 18' ' ' LEU . 4.7 p -73.09 -52.44 22.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.507 ' N ' HG13 ' A' ' 27' ' ' VAL . 8.1 pttt -64.21 -15.04 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.41 -36.05 39.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.96 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.3 OUTLIER -86.4 -33.34 20.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.945 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.733 ' CD1' HG22 ' A' ' 27' ' ' VAL . 2.9 mt -64.27 -32.87 59.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' ASN . 15.3 m -75.52 -35.52 60.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 110.014 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.68 -37.25 84.37 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.96 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.9 mt -80.86 -49.33 11.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.443 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -66.03 -26.58 67.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.268 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.6 t30 -40.26 -29.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.633 1.208 . . . . 0.0 109.311 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 35' ' ' CYS . 2.2 tttt -86.58 48.02 1.57 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -118.7 -103.44 0.41 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ALA . 1.2 m 38.5 57.03 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.733 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -167.76 -106.48 0.19 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.474 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.2 t80 -80.63 -43.06 21.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 0.738 . . . . 0.0 110.948 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.83 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -83.38 -8.38 11.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.733 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.54 -61.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.235 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.416 ' O ' HG22 ' A' ' 47' ' ' THR . 27.1 p -64.51 -25.65 68.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.468 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.83 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -68.55 -40.95 80.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 3.2 t -65.87 -48.66 70.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 44' ' ' THR . 0.6 OUTLIER -61.27 -19.68 61.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.365 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 9.6 mmtt -66.49 -46.97 74.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.734 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -59.9 -47.84 90.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.236 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.508 HD23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER -59.08 -48.28 82.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.959 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -60.52 -36.16 77.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.562 ' CE1' ' HD2' ' A' ' 73' ' ' LYS . 63.6 t80 -73.21 -52.72 13.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.455 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 122.97 104.47 1.73 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.114 . . . . 0.0 110.947 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -45.82 -38.84 2.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.544 0.79 . . . . 0.0 109.359 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -64.67 -39.57 93.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 53' ' ' GLY . 5.9 mmmt -58.28 -54.12 50.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.734 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.59 -42.92 11.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 36.0 mt -69.31 -35.21 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -62.57 -43.5 98.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.263 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.714 HD12 ' CD1' ' A' ' 70' ' ' ILE . 9.7 mt -59.16 -54.79 42.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.935 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -50.35 -46.96 26.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.98 -39.27 59.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.34 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.51 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.7 t70 -69.81 -66.2 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.7 mtmt 163.41 43.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.629 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.5 t -106.53 107.78 23.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.352 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.7 m-20 -50.9 -178.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.609 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -76.78 -31.83 57.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -79.74 -49.5 11.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.99 -36.38 60.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.734 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -74.69 -45.91 43.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.789 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -63.79 -13.49 44.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 108.278 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -80.34 -43.17 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -50.43 -70.29 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.931 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -8.51 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.427 ' H ' ' C ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER 68.62 94.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.572 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.789 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -153.24 22.79 0.55 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 108.322 -179.986 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.8 m . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.466 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.7 OUTLIER -55.05 -19.45 7.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.625 ' C ' HD13 ' A' ' 7' ' ' LEU . 2.3 tm? -69.14 -57.65 5.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.55 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.4 -76.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 108.329 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.975 HG23 ' CB ' ' A' ' 67' ' ' ALA . 17.9 m -36.44 -30.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -68.45 -46.17 64.47 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.97 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -76.08 -28.39 57.55 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.459 0.741 . . . . 0.0 109.307 179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.616 ' N ' HD12 ' A' ' 11' ' ' LEU . 29.5 mm -63.32 -59.14 4.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 12.5 m-20 -52.94 -40.85 63.94 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.18 -16.93 62.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 1.034 HD21 HD11 ' A' ' 31' ' ' ILE . 0.6 OUTLIER -80.52 -21.99 41.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.96 -24.84 67.25 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.522 1.139 . . . . 0.0 110.36 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 18' ' ' LEU . 33.7 t-20 -105.85 -21.05 13.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.132 HD23 HD11 ' A' ' 19' ' ' LEU . 5.2 tp -40.18 -83.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.211 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.132 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.83 -53.46 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . 8.7 t 32.53 103.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 110.399 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 20' ' ' THR . 0.7 OUTLIER 87.33 -6.49 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.437 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.528 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -78.95 -74.71 0.27 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.73 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.38 -39.37 0.02 OUTLIER Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.73 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 88.42 13.2 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.424 0.72 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -88.7 -46.21 9.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.563 ' HG3' HD21 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -64.37 -13.88 53.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.899 HG21 HD11 ' A' ' 58' ' ' ILE . 0.3 OUTLIER -65.31 -53.95 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.565 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 27.1 pttt -63.8 -16.19 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -78.24 -32.78 49.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.503 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.9 OUTLIER -92.64 -33.88 14.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.004 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 1.034 HD11 HD21 ' A' ' 15' ' ' LEU . 2.4 mt -66.37 -25.11 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.586 1.179 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -69.0 -46.82 67.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.96 -51.79 67.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.031 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.497 HD23 ' HA ' ' A' ' 34' ' ' LEU . 11.0 mt -64.96 -48.38 74.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.41 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 32.1 t -59.64 -24.57 63.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.43 1.081 . . . . 0.0 108.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 32' ' ' SER . 19.3 t-20 -81.44 51.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.591 1.182 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -170.26 40.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.581 1.175 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -129.54 -89.1 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 40.06 49.71 2.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.584 1.177 . . . . 0.0 110.014 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.603 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -145.29 -119.8 1.29 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.448 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.85 -36.35 56.86 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.558 0.799 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.814 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.31 -10.09 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.603 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.99 -62.27 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 13.8 m -64.22 -26.96 68.74 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.565 1.166 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.025 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.67 -42.49 82.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.24 -49.78 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -54.87 -28.95 54.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.637 ' HB3' HG22 ' A' ' 74' ' ' ILE . 0.9 OUTLIER -60.42 -57.62 11.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.246 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.753 HG13 HD13 ' A' ' 57' ' ' LEU . 3.7 t -45.97 -41.05 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.2 mt -63.98 -59.83 4.01 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -48.18 -34.41 9.99 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.61 ' HD2' HD12 ' A' ' 57' ' ' LEU . 59.0 t80 -78.46 -57.6 3.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 111.069 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.457 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.13 105.4 1.35 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.96 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.1 -38.87 4.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.288 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -59.98 -36.42 77.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.46 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 18.5 mmtt -65.12 -60.45 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.101 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -40.7 -38.87 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.899 HD11 HG21 ' A' ' 27' ' ' VAL . 8.4 mt -70.1 -68.35 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.387 1.054 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.0 tt0 -39.04 -41.28 0.77 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.925 HD12 HD11 ' A' ' 70' ' ' ILE . 5.5 mt -55.29 -52.97 61.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.22 -48.4 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.243 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -54.65 -36.12 64.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.471 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 2.5 t70 -69.64 -67.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.471 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 170.69 40.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.585 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.2 t -117.95 94.46 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.375 179.919 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.3 OUTLIER -49.12 179.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.975 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -65.97 -44.08 86.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -74.2 -41.16 61.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.52 -39.52 80.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 0.0 109.238 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.101 HG23 HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.55 -50.49 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 70' ' ' ILE . 0.5 OUTLIER -58.21 -17.14 16.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 108.241 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -82.16 -35.48 28.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.593 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 8.9 tmtm? -55.25 -52.01 64.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.667 HD13 ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -75.79 2.99 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.561 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 42.0 t60 63.46 23.65 13.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.55 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 1.025 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -76.78 -128.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.246 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.315 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.7 t . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 108.234 -1.025 . . . . 0.0 108.234 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.26 -30.3 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -68.53 -67.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 109.282 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.557 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER -54.78 -76.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 108.272 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.463 HG22 ' HA ' ' A' ' 68' ' ' ASN . 71.2 p -41.01 -25.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.406 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.29 -39.25 31.84 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.536 1.147 . . . . 0.0 111.02 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.951 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.29 -39.81 38.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 0.766 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.757 HG21 ' HA ' ' A' ' 67' ' ' ALA . 48.6 mm -50.59 -54.0 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -55.25 -33.14 62.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.522 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.22 -30.81 69.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.406 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.718 HD11 HD11 ' A' ' 11' ' ' LEU . 28.1 mt -65.98 -26.34 67.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 109.304 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -61.73 -30.45 70.78 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 110.32 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . 0.479 ' O ' ' C ' ' A' ' 18' ' ' LEU . 46.9 t30 -112.42 -25.63 9.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.455 1.097 . . . . 0.0 109.366 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.08 HD23 HD11 ' A' ' 19' ' ' LEU . 5.1 tp -34.76 -81.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.928 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.08 HD11 HD23 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -102.81 -35.78 8.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' THR . 6.4 t 41.93 52.63 4.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 110.395 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' THR . 2.0 m 83.79 114.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 mttt 171.71 -69.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -135.3 -45.75 0.1 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.563 1.164 . . . . 0.0 110.979 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.38 -0.81 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -82.41 -30.92 29.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.588 ' HE2' HD11 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -71.39 -13.53 61.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.269 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.86 HG11 HD11 ' A' ' 58' ' ' ILE . 0.4 OUTLIER -72.79 -53.82 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.337 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.839 ' HG2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -69.74 -18.64 63.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -76.87 -32.18 57.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.393 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.43 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.6 OUTLIER -93.57 -30.08 15.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.454 1.097 . . . . 0.0 110.987 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.771 HD13 ' CG2' ' A' ' 54' ' ' ILE . 4.1 mt -67.5 -27.14 37.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -69.63 -53.01 20.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.96 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.98 -51.54 56.5 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.551 1.157 . . . . 0.0 109.969 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -65.07 -48.42 73.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 31' ' ' ILE . 44.2 t -59.11 -23.4 62.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.27 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 59.6 t-20 -82.97 51.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 tttt -165.6 49.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.58 1.175 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -126.31 -87.68 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.398 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 48.4 m 43.21 49.8 5.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 110.006 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.477 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -159.1 -149.4 5.51 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.494 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 2.6 t80 -54.75 -25.31 26.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.787 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -89.8 -12.33 9.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.19 -59.25 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.277 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 98.1 m -66.39 -26.13 67.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.787 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.6 OUTLIER -69.55 -44.08 71.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.274 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -65.99 -47.71 73.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 108.318 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -66.37 -16.78 64.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.415 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.425 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 5.1 mttt -67.39 -44.29 79.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.551 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.3 -47.83 90.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.447 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.52 -48.84 79.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.01 -38.77 87.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.67 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -68.63 -51.16 45.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.95 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.458 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.67 102.98 1.89 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.472 1.107 . . . . 0.0 111.002 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.839 HD13 ' HG2' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.87 -38.19 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.628 ' HA ' HD12 ' A' ' 58' ' ' ILE . 6.8 m-20 -60.5 -37.33 80.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 53' ' ' GLY . 11.2 mmtt -61.77 -60.58 3.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.8 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.46 -39.01 2.09 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.86 HD11 HG11 ' A' ' 27' ' ' VAL . 55.0 mt -65.29 -49.49 78.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.404 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.7 tt0 -56.93 -44.89 82.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.979 HD12 ' CD1' ' A' ' 70' ' ' ILE . 2.2 mt -52.91 -50.37 64.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.516 HD13 ' O ' ' A' ' 65' ' ' VAL . 3.0 mm -54.31 -54.17 23.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -52.3 -37.01 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.522 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.8 t70 -67.28 -65.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.75 44.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 60' ' ' LEU . 3.9 t -114.67 103.64 15.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.465 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.9 m-20 -48.67 179.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.287 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.757 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -72.05 -31.58 66.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.463 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -82.6 -46.46 13.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.162 . . . . 0.0 109.258 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.514 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -55.58 -39.42 70.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.979 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -71.73 -41.44 70.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.805 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -72.15 -5.89 38.77 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.514 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -85.42 -39.25 17.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.475 ' HE2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -52.24 -62.95 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -68.0 -3.95 2.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.447 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.1 t60 61.71 74.69 0.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.563 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.805 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -128.57 68.93 1.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 1 CA-C-O 130.492 4.949 . . . . 0.0 108.295 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.917 ' HA ' ' O ' ' A' ' 77' ' ' CYS . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.436 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 6.9 t-20 -55.71 -19.49 11.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.416 ' O ' ' N ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER -66.05 -84.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.491 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.27 -74.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 108.371 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.897 HG22 ' O ' ' A' ' 5' ' ' CYS . 13.9 t -41.92 -23.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.389 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.8 -43.41 23.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.136 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.94 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -79.5 -22.3 44.18 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 0.776 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.799 ' N ' HD12 ' A' ' 11' ' ' LEU . 31.6 mm -66.64 -57.22 11.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.328 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . 0.465 ' OD1' ' CB ' ' A' ' 67' ' ' ALA . 1.3 m120 -58.84 -40.79 85.26 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.47 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -73.15 -8.73 57.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.436 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.98 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.5 mp -91.79 -21.85 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 61' ' ' ILE . 0.5 OUTLIER -60.83 -20.37 61.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -113.24 -1.95 14.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.978 HD22 HG23 ' A' ' 27' ' ' VAL . 1.8 tp -45.51 -88.4 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.964 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.49 -45.54 6.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 109.289 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.728 ' O ' HG22 ' A' ' 21' ' ' THR . 5.5 t 34.8 92.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 110.443 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.728 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 86.36 -8.83 0.72 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.325 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -90.91 -41.76 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.675 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 154.02 107.63 0.31 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.465 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.44 -9.73 44.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -73.92 -37.82 64.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.489 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.95 -19.79 65.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.978 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -59.5 -53.38 49.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -54.0 -24.43 16.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -67.24 -36.42 81.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.98 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.62 -30.65 23.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.162 . . . . 0.0 111.059 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.836 HD13 HG21 ' A' ' 54' ' ' ILE . 3.8 mt -68.3 -16.63 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.81 -51.23 28.15 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.464 1.103 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.416 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -60.83 -41.11 95.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 110.016 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -69.41 -45.95 67.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LYS . 49.7 t -59.58 -44.04 93.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.416 ' HB3' ' O ' ' A' ' 33' ' ' SER . 19.4 t30 -42.98 -27.42 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 35' ' ' CYS . 3.7 tttt -92.18 53.04 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -135.74 -101.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' ALA . 7.9 t 38.24 43.31 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.458 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -147.71 -128.39 1.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.453 1.096 . . . . 0.0 111.092 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.455 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.8 t80 -70.0 -28.07 65.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 0.762 . . . . 0.0 110.974 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.718 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -90.47 -12.18 9.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.565 1.166 . . . . 0.0 109.3 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.22 -60.01 0.59 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.587 HG23 HD23 ' A' ' 45' ' ' LEU . 2.1 t -66.17 -26.66 67.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.361 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.999 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -67.73 -42.84 81.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.401 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 3.4 t -64.95 -56.45 13.18 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.522 1.138 . . . . 0.0 108.305 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 94.9 m -51.25 -22.22 2.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.402 ' CD ' HG22 ' A' ' 74' ' ' ILE . 0.4 OUTLIER -65.42 -54.1 33.51 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.606 1.191 . . . . 0.0 109.334 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.865 HG13 HD13 ' A' ' 57' ' ' LEU . 5.4 t -54.1 -38.93 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.401 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.5 mt -64.52 -52.77 56.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.41 1.069 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.37 -37.93 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.742 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 73.2 t80 -75.59 -52.37 10.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.68 103.94 1.94 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.151 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.836 HG21 HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.52 -38.27 2.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -58.03 -39.94 79.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.585 ' HB3' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -63.37 -59.39 4.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.927 HD23 HG23 ' A' ' 70' ' ' ILE . 0.3 OUTLIER -40.46 -38.69 0.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.184 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.524 HD11 HG11 ' A' ' 27' ' ' VAL . 47.9 mt -68.37 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.27 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -45.83 -42.99 13.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 1.087 HD12 HD11 ' A' ' 70' ' ' ILE . 6.0 mt -54.21 -50.74 66.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.412 HG21 ' CG ' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -51.5 -47.03 36.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.401 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 2.3 mm-40 -61.19 -37.8 84.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.337 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.7 t70 -65.54 -61.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.531 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 6.0 mttt 160.73 44.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.565 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.5 t -122.2 97.26 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.6 m-20 -48.69 178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.374 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' OD1' ' A' ' 13' ' ' ASN . . . -67.76 -41.26 83.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.452 ' ND2' HG21 ' A' ' 9' ' ' THR . 0.5 OUTLIER -75.57 -42.04 53.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.467 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -58.4 -39.65 80.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.087 HD11 HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -73.73 -50.03 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.64 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -59.84 -16.37 28.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 108.331 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.467 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -76.43 -44.29 36.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.571 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.2 ttmm -49.94 -67.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.598 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -64.86 -2.17 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.559 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.9 t60 68.71 9.2 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.623 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.999 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -61.92 -14.74 37.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.917 ' O ' ' HA ' ' A' ' 5' ' ' CYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 1 CA-C-O 130.561 4.981 . . . . 0.0 108.252 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.427 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 3.1 m . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 108.306 -0.998 . . . . 0.0 108.306 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.402 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 1.1 t30 -49.95 -22.5 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.19 -67.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.427 ' SG ' ' O ' ' A' ' 5' ' ' CYS . 25.8 p -48.83 -57.77 5.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.57 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 73.5 p -48.88 -22.76 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.395 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.8 -36.05 33.87 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.46 -39.52 22.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 0.779 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.615 ' N ' HD12 ' A' ' 11' ' ' LEU . 35.7 mm -49.56 -53.57 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -55.53 -34.01 64.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.539 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.61 -27.14 64.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.417 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.847 HD22 HG22 ' A' ' 27' ' ' VAL . 55.2 mt -67.52 -29.07 68.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.551 ' O ' HG21 ' A' ' 20' ' ' THR . 0.8 OUTLIER -67.19 -26.41 66.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 20.5 t30 -109.83 -16.99 13.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.044 HD23 HD11 ' A' ' 19' ' ' LEU . 6.1 tp -47.5 -85.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.044 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -115.86 -56.86 2.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.551 HG21 ' O ' ' A' ' 16' ' ' GLU . 8.9 t 34.39 35.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.443 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.52 -40.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.409 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.457 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 3.0 tttt -53.89 -54.55 37.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.143 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.763 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 171.8 -28.49 0.1 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.453 1.095 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.763 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 90.58 11.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 74.9 m-20 -82.08 -44.22 16.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -62.93 -16.31 58.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.847 HG22 HD22 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -63.31 -53.07 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.552 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -66.78 -13.64 61.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -82.49 -36.26 26.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.751 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -90.71 -26.39 19.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.741 HD12 HG13 ' A' ' 27' ' ' VAL . 63.7 mt -71.44 -34.31 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.473 ' O ' ' N ' ' A' ' 36' ' ' ASN . 4.1 m -74.85 -37.2 62.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.414 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.7 -35.73 80.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.017 179.968 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.751 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -80.91 -49.88 10.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -66.82 -25.14 66.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 108.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.7 t30 -40.1 -29.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.1 OUTLIER -86.99 51.72 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -115.08 -103.74 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 9.3 t 37.57 46.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.002 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.407 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -156.48 -124.82 0.85 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.98 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.483 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.6 t80 -71.92 -33.35 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 0.743 . . . . 0.0 110.964 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.824 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.71 -9.33 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.439 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.84 -62.26 0.49 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.628 HG23 HD23 ' A' ' 45' ' ' LEU . 9.2 t -64.31 -25.59 68.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 1.012 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -68.49 -37.91 80.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -70.03 -54.01 15.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 108.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -57.14 -23.02 44.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.386 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.467 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 21.6 mmtt -63.06 -56.87 13.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.507 HG22 HD11 ' A' ' 57' ' ' LEU . 2.6 t -49.05 -43.03 15.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.45 -49.17 76.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.64 -36.25 71.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.548 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 58.2 t80 -75.99 -52.56 9.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.452 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.55 105.64 2.04 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.466 1.104 . . . . 0.0 111.018 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.468 ' O ' HD13 ' A' ' 58' ' ' ILE . 0.8 OUTLIER -46.12 -37.88 2.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.286 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.44 -39.74 95.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 53' ' ' GLY . 62.7 mmtt -59.2 -55.06 39.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.744 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.31 -41.29 5.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.468 HD13 ' O ' ' A' ' 54' ' ' ILE . 1.6 mp -70.57 -44.01 77.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 13.4 mt-30 -54.33 -41.0 68.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.492 1.12 . . . . 0.0 110.258 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.834 HD12 ' CD1' ' A' ' 70' ' ' ILE . 13.1 mt -61.16 -60.02 4.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.8 -41.94 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -55.33 -40.75 71.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.571 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.4 t0 -74.5 -61.82 1.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.5 tmtt? 158.43 71.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.266 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.68 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.6 t -132.7 111.43 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.43 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -48.78 178.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.57 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -81.71 -27.37 33.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -83.48 -49.81 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.47 -35.77 60.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.834 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -74.6 -44.56 46.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.804 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -66.7 -10.6 48.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 108.294 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.37 -39.48 19.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.525 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.6 tmtt? -55.09 -65.69 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.479 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -67.19 -3.22 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.8 t-80 59.52 37.3 22.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.573 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 1.012 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.9 53.75 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.641 ' O ' HD11 ' A' ' 45' ' ' LEU . 40.9 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 108.249 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 17.1 t . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.214 -1.032 . . . . 0.0 108.214 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -51.92 -22.78 4.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.98 -69.08 0.31 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 109.362 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.2 p -49.8 -55.43 14.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 108.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.993 HG23 ' HB3' ' A' ' 67' ' ' ALA . 16.2 m -50.44 -22.77 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.385 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -75.44 -35.8 46.28 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.498 1.124 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -81.82 -39.14 24.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 0.756 . . . . 0.0 109.227 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.64 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -48.84 -50.29 13.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -60.39 -33.18 72.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.98 -21.51 61.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 110.362 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.843 HD11 HD11 ' A' ' 11' ' ' LEU . 44.2 mt -73.93 -32.65 63.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.339 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.414 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.7 OUTLIER -72.83 -23.05 60.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.232 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -110.98 -2.78 15.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 109.265 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.925 HD22 HG23 ' A' ' 27' ' ' VAL . 2.3 tp -48.34 -93.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.874 HD12 ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -112.15 -59.25 2.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 19' ' ' LEU . 9.0 t 35.84 43.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.431 HG22 ' O ' ' A' ' 19' ' ' LEU . 8.5 t -174.55 -46.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 110.483 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.412 ' N ' ' CG2' ' A' ' 21' ' ' THR . 5.3 tptp -83.55 -76.3 0.29 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.731 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -160.32 91.24 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.479 1.112 . . . . 0.0 111.007 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.675 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . -52.17 -18.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 23' ' ' GLY . 1.7 m-20 -49.21 -31.85 9.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.814 ' HG2' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -67.72 -18.4 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.301 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.925 HG23 HD22 ' A' ' 18' ' ' LEU . 1.4 p -58.99 -52.42 60.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.534 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.1 ptpt -61.65 -12.61 16.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -85.35 -34.15 21.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.25 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.55 ' CZ ' HD22 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -88.83 -26.24 21.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 HG22 ' A' ' 27' ' ' VAL . 54.5 mt -73.59 -37.98 51.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 2.8 m -73.48 -39.49 64.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.557 1.161 . . . . 0.0 109.964 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 4.6 t -65.77 -38.67 89.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 110.053 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.55 HD22 ' CZ ' ' A' ' 30' ' ' TYR . 5.1 mp -76.25 -49.81 16.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.43 1.081 . . . . 0.0 109.214 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.437 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 3.5 t -64.32 -31.26 72.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.22 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 4.9 t-20 -48.86 -23.43 1.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -85.14 52.29 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.259 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.685 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -121.31 -102.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.225 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.6 m 44.76 61.08 2.61 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.652 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -177.55 -111.32 0.29 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.528 1.142 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.471 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.1 t80 -79.62 -35.83 38.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 0.753 . . . . 0.0 110.995 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.804 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.84 -8.74 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.652 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.04 -62.79 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.644 HG23 HD23 ' A' ' 45' ' ' LEU . 15.0 t -64.5 -25.12 67.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 110.358 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.968 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -68.85 -40.25 79.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -67.19 -57.55 6.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.0 m -50.2 -24.25 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.35 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 1.1 mmtp -64.79 -55.04 22.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.588 HG22 HD11 ' A' ' 57' ' ' LEU . 2.8 t -52.67 -45.09 48.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -60.69 -57.52 12.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.69 -38.06 31.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.635 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 53.2 t80 -74.26 -56.88 4.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 110.963 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.463 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.11 106.44 1.61 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.412 ' H ' HD12 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -46.37 -38.96 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 0.755 . . . . 0.0 109.326 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -64.38 -37.58 88.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.592 1.182 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 53' ' ' GLY . 21.3 mmtt -60.38 -56.6 19.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.112 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.76 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.17 -43.19 3.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.597 HD11 HG11 ' A' ' 27' ' ' VAL . 7.1 mt -68.8 -47.73 74.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -50.07 -40.66 46.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.292 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.68 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.6 mt -60.57 -59.5 5.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.457 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.65 -47.3 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -47.48 -37.04 11.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.585 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 4.3 t0 -74.92 -71.51 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.585 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.49 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.679 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.2 t -99.84 110.3 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.415 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.5 m-20 -50.53 -179.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.993 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -78.7 -37.74 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.698 HD22 HG21 ' A' ' 9' ' ' THR . 0.4 OUTLIER -75.35 -51.49 13.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.556 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.61 -37.21 26.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.326 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.76 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -71.86 -49.7 43.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.313 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.676 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.1 t -60.2 -16.59 34.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 108.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.83 -45.53 50.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.635 ' CE ' ' CD1' ' A' ' 52' ' ' PHE . 4.5 tmtm? -50.55 -61.58 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.479 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.83 15.93 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.948 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.479 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.4 m-70 34.09 42.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.968 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.29 8.75 17.46 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.724 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 1 CA-C-O 130.473 4.94 . . . . 0.0 108.264 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 7' ' ' LEU . 5.7 m . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . 0.444 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 6.1 m-80 -47.14 -23.81 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.234 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.436 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.0 tp -63.68 -76.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.405 ' C ' ' N ' ' A' ' 10' ' ' GLY . 14.7 p -48.82 -56.82 7.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 108.312 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.821 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 40.6 p -51.88 -17.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.426 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -82.55 -38.49 12.17 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.463 1.102 . . . . 0.0 110.974 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.98 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.7 -34.78 27.21 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.558 0.799 . . . . 0.0 109.239 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 19.5 mm -57.84 -55.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -54.55 -45.64 73.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.12 -9.0 57.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.349 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.734 HD21 HD11 ' A' ' 31' ' ' ILE . 1.1 mp -88.13 -26.93 22.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -59.93 -23.85 63.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.4 t-20 -104.54 -2.9 24.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.034 HD22 HG23 ' A' ' 27' ' ' VAL . 4.0 tp -51.75 -92.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 0.0 109.245 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.878 HD13 ' HA ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -107.96 -56.59 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.259 -179.949 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.477 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.2 t 31.98 39.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.406 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.458 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.0 OUTLIER -177.11 -38.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.2 mttp -64.15 -63.8 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.213 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.766 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.36 -32.61 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.442 1.089 . . . . 0.0 111.041 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.878 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 93.19 30.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 0.764 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 79.3 m-20 -98.06 -38.32 9.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.63 ' CB ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.01 -15.64 63.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.079 . . . . 0.0 109.287 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 1.034 HG23 HD22 ' A' ' 18' ' ' LEU . 2.2 p -65.57 -53.05 43.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.541 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 14.8 pttt -63.1 -13.71 39.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -84.98 -32.6 22.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 109.232 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.722 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.2 t80 -89.63 -26.5 20.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.809 HD11 HG22 ' A' ' 27' ' ' VAL . 31.3 mt -74.25 -33.43 34.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.19 -46.36 51.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.974 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . 0.429 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -58.64 -35.8 73.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.018 179.944 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.722 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 5.4 mt -80.08 -48.01 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.7 t -70.16 -7.64 43.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 108.329 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 32' ' ' SER . 28.5 t30 -70.4 56.61 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -176.56 39.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.568 1.167 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.03 -92.58 0.51 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.2 p 38.83 54.64 2.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.066 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.665 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -164.8 -106.59 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 110.979 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.459 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.5 t80 -79.44 -38.55 34.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 0.759 . . . . 0.0 110.917 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.799 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.92 -10.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.569 1.168 . . . . 0.0 109.375 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.665 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -37.06 -59.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.235 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.4 t -66.42 -26.41 67.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.94 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.1 mt -67.73 -40.64 84.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.243 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.408 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.0 t -67.75 -56.15 10.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 0.0 108.36 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.6 m -57.52 -17.08 11.89 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.506 1.129 . . . . 0.0 110.371 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.5 OUTLIER -66.27 -58.17 5.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.765 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -50.51 -43.27 22.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.453 1.095 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -62.69 -50.37 71.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.117 . . . . 0.0 109.312 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -56.14 -35.24 66.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.613 1.196 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.579 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 55.1 t80 -77.6 -56.14 4.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.433 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.8 107.19 1.39 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.54 HG21 HG13 ' A' ' 27' ' ' VAL . 0.8 OUTLIER -46.12 -40.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.32 -39.58 94.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.356 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 53' ' ' GLY . 14.5 mmtt -59.44 -52.87 63.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.765 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.17 -43.99 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.217 -179.907 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 38.1 mt -69.02 -40.09 80.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.57 -41.24 80.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.686 HD11 ' HE3' ' A' ' 73' ' ' LYS . 22.2 mt -62.37 -59.01 5.61 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.31 -49.7 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.364 179.942 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.435 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -48.49 -38.78 21.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.142 . . . . 0.0 110.289 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.528 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 3.1 t70 -71.53 -69.73 0.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.528 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.75 38.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.325 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.609 HG21 ' HB3' ' A' ' 60' ' ' LEU . 11.7 t -106.63 101.59 12.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.437 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.5 m-20 -50.17 -177.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.821 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -74.79 -37.49 62.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.99 -53.29 10.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.334 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.38 -35.7 13.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.712 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.91 -58.34 4.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.61 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -48.27 -24.26 1.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 108.293 -179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.431 ' N ' ' C ' ' A' ' 70' ' ' ILE . . . -70.49 -48.36 56.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.686 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -50.28 -71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.415 1.072 . . . . 0.0 109.35 179.913 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.435 HD11 HG23 ' A' ' 70' ' ' ILE . 0.0 OUTLIER -63.88 -5.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.531 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.6 t60 54.53 43.96 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.61 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.94 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.25 21.2 3.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 108.265 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . 0.428 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -47.67 -23.71 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.092 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.514 ' HA ' HD22 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -62.82 -76.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.36 1.038 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . 0.401 ' C ' ' N ' ' A' ' 10' ' ' GLY . 12.5 p -52.94 -58.57 6.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 108.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 0.648 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -48.59 -21.32 0.56 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.401 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -78.69 -36.46 29.25 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.982 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.72 -39.81 21.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 109.236 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.726 HG21 ' HA ' ' A' ' 67' ' ' ALA . 1.6 mp -49.64 -53.93 8.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -52.28 -34.86 48.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -71.23 -24.41 62.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.863 HD22 HG22 ' A' ' 27' ' ' VAL . 54.4 mt -70.88 -26.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.816 ' HG3' HD13 ' A' ' 61' ' ' ILE . 1.0 OUTLIER -75.8 -22.35 56.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.7 -3.99 12.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.773 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -54.21 -92.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.221 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.96 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -97.68 -51.45 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.914 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.627 HG23 ' O ' ' A' ' 20' ' ' THR . 5.6 t 31.31 39.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.482 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 t -134.9 -47.35 0.73 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.472 1.108 . . . . 0.0 110.439 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.415 ' C ' ' H ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER 178.39 -32.29 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.449 ' O ' HD23 ' A' ' 19' ' ' LEU . . . -72.46 47.5 1.15 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.515 1.134 . . . . 0.0 111.102 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.415 ' H ' ' C ' ' A' ' 22' ' ' LYS . . . -57.84 -40.0 79.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.462 0.742 . . . . 0.0 109.356 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -59.53 -29.54 67.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.496 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.85 -18.34 64.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 0.0 109.365 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.863 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -68.16 -53.37 29.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.02 -26.01 67.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -66.56 -34.09 77.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.665 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -86.9 -30.36 21.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.923 HD13 HG21 ' A' ' 54' ' ' ILE . 4.8 mt -65.56 -21.0 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.453 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -75.52 -42.44 52.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.954 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 -29.18 67.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -81.02 -50.86 9.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.618 1.199 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.455 ' C ' ' N ' ' A' ' 37' ' ' LYS . 0.5 OUTLIER -70.38 -22.62 62.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 108.307 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.453 ' N ' ' O ' ' A' ' 32' ' ' SER . 10.8 t-20 -39.16 -30.61 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.455 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -89.47 51.13 2.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -123.19 -107.95 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 38.37 46.88 0.97 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.566 1.166 . . . . 0.0 110.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.619 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -151.66 -116.62 0.72 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.475 1.11 . . . . 0.0 111.035 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.484 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.71 -34.23 58.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 0.745 . . . . 0.0 111.054 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.788 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.01 -10.75 10.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.619 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.72 -60.85 0.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.594 1.184 . . . . 0.0 109.319 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.651 HG23 HD23 ' A' ' 45' ' ' LEU . 5.8 t -65.66 -26.58 67.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.07 -40.69 87.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.128 . . . . 0.0 109.261 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -65.95 -49.51 67.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 108.357 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.0 m -52.25 -29.68 24.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.426 179.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.59 ' HB3' HG22 ' A' ' 74' ' ' ILE . 3.5 mmtm -60.64 -56.89 15.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.417 ' HA ' HG21 ' A' ' 74' ' ' ILE . 20.0 t -47.5 -39.09 6.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.65 -59.32 4.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.2 t0 -48.71 -36.1 15.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.583 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 73.9 t80 -77.14 -58.01 3.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.437 1.086 . . . . 0.0 111.049 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.472 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.72 103.38 1.48 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.441 1.088 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.923 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.93 -38.53 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -67.56 -34.68 77.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.3 mmtp -58.98 -54.2 49.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.313 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 1.042 HD22 HG23 ' A' ' 70' ' ' ILE . 9.9 mt -52.35 -42.97 64.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 96.2 mt -59.38 -42.37 87.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -58.69 -22.64 57.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.266 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.775 ' HB3' HG21 ' A' ' 65' ' ' VAL . 40.8 mt -75.54 -59.4 2.77 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.573 1.17 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.816 HD13 ' HG3' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -38.51 -34.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.1 mm-40 -53.79 -51.38 63.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.256 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.53 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.0 OUTLIER -69.25 -60.85 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 160.87 82.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 109.298 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.775 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.1 t -141.08 93.05 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.5 OUTLIER -48.42 178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.726 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -62.79 -44.4 96.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . 0.467 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.5 t-20 -59.81 -58.84 6.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.98 -32.36 6.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 1.042 HG23 HD22 ' A' ' 57' ' ' LEU . 19.4 mm -78.37 -33.45 17.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.706 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.2 OUTLIER -90.24 15.05 11.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 0.0 108.269 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -106.61 -47.95 3.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.227 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.583 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 9.3 tmtt? -55.09 -58.56 7.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.902 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.97 -9.69 3.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.365 179.917 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.4 t60 65.84 20.49 11.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.562 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.883 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -53.68 -101.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.228 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 76' ' ' ALA . 16.1 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 108.285 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 108.312 -0.996 . . . . 0.0 108.312 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -81.32 -15.14 56.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -67.07 -69.1 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 13.9 p -56.41 -55.71 30.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 108.241 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' THR . . . . . 1.042 HG23 ' HB3' ' A' ' 67' ' ' ALA . 22.2 m -50.03 -21.15 1.14 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.531 1.144 . . . . 0.0 110.363 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.39 -35.2 38.01 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.96 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.07 -39.17 19.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 0.745 . . . . 0.0 109.259 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ILE . . . . . 0.607 ' N ' HD12 ' A' ' 11' ' ' LEU . 43.4 mm -49.92 -53.69 9.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 16.2 m-20 -56.72 -32.34 65.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.376 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' THR . . . . . 0.555 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -70.63 -27.67 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.371 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.79 HD22 HG22 ' A' ' 27' ' ' VAL . 67.5 mt -67.92 -27.06 66.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 109.354 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.576 ' O ' HG21 ' A' ' 20' ' ' THR . 1.2 mt-10 -69.72 -26.78 64.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.289 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 46.0 t30 -109.79 -16.7 13.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 1.053 HD23 HD11 ' A' ' 19' ' ' LEU . 7.7 tp -44.81 -85.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 1.053 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -116.56 -55.6 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' THR . . . . . 0.576 HG21 ' O ' ' A' ' 16' ' ' GLU . 5.1 t 32.87 38.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER 176.82 -41.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.45 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -53.04 -54.75 30.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.727 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 173.63 -29.52 0.09 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ALA . . . . . 0.727 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 89.76 14.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.3 m-20 -84.97 -43.21 14.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.722 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.49 -15.24 60.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.279 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' VAL . . . . . 0.79 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -64.46 -53.01 47.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.087 . . . . 0.0 109.311 179.949 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -68.14 -12.51 61.04 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.507 1.129 . . . . 0.0 109.365 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.06 -35.98 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.389 1.056 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.715 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.7 OUTLIER -91.18 -25.32 19.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 110.984 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.66 HD12 HG13 ' A' ' 27' ' ' VAL . 55.2 mt -74.81 -31.95 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.05 -48.92 40.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.994 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -57.45 -38.52 74.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.715 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 8.8 mt -75.46 -51.26 13.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 109.373 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' CYS . . . . . 0.417 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.0 t -64.39 -14.04 54.31 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 22.0 t-20 -78.81 54.46 1.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.599 1.187 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.81 45.9 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ALA . . . . . 0.827 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -114.56 -100.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.391 1.057 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 54.59 48.15 21.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -171.66 -138.57 2.58 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.449 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 3.2 t80 -56.54 -27.84 58.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 110.998 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' ILE . . . . . 0.827 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -87.52 -11.31 10.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.33 -60.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' THR . . . . . 0.471 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.8 m -66.07 -25.05 66.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.442 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' LEU . . . . . 0.896 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.5 mt -69.23 -39.73 78.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.899 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.421 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.4 t -68.45 -61.02 2.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.347 179.923 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.8 m -58.28 -15.39 10.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' LYS . . . . . 0.471 ' CG ' ' O ' ' A' ' 44' ' ' THR . 2.9 mmtm -65.97 -59.82 3.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' VAL . . . . . 0.721 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -50.56 -46.24 27.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' LEU . . . . . 0.486 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.23 -54.02 51.71 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.58 -40.64 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' PHE . . . . . 0.601 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 57.4 t80 -71.87 -55.43 7.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.043 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.04 105.85 1.69 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' ILE . . . . . 0.573 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.9 -39.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.438 0.728 . . . . 0.0 109.265 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -62.74 -40.35 96.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' LYS . . . . . 0.492 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 15.1 mmtt -58.83 -54.4 47.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' LEU . . . . . 0.736 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.05 -42.58 8.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' ILE . . . . . 0.452 HD11 HG21 ' A' ' 27' ' ' VAL . 42.7 mt -69.66 -37.15 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.1 OUTLIER -61.58 -42.06 98.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 110.195 -179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' LEU . . . . . 0.756 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.7 mt -59.62 -55.3 36.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.891 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' ILE . . . . . 0.588 HD11 HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -50.96 -49.14 28.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.321 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.416 ' N ' HG22 ' A' ' 61' ' ' ILE . 1.1 mm-40 -50.36 -38.22 41.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.301 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 7.2 t0 -71.16 -67.24 0.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 mtpt 164.44 41.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' VAL . . . . . 0.658 HG21 ' HB3' ' A' ' 60' ' ' LEU . 20.1 t -104.21 113.51 41.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' ASP . . . . . 0.432 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.0 OUTLIER -49.94 -179.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 1.042 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -82.58 -38.58 23.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -75.3 -47.87 25.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.394 1.059 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.94 -39.65 63.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' ILE . . . . . 0.756 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -69.91 -45.51 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.3 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' CYS . . . . . 0.831 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -65.05 -12.04 46.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 108.302 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -77.84 -47.93 17.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' LYS . . . . . 0.747 ' HE3' HD11 ' A' ' 60' ' ' LEU . 10.1 ttmm -50.3 -60.45 2.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.09 . . . . 0.0 109.22 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' ILE . . . . . 0.488 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.05 15.37 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' HIS . . . . . 0.488 ' C ' ' O ' ' A' ' 74' ' ' ILE . 1.3 m80 33.22 42.84 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' ALA . . . . . 0.896 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.05 1.87 26.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' CYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 40.7 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 108.351 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.975 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.4 mp0 60.16 47.04 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 0.738 . . . . 0.0 110.258 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.867 ' O ' HD22 ' A' ' 4' ' ' LEU . 0.4 OUTLIER -82.81 -63.11 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.867 HD22 ' O ' ' A' ' 3' ' ' ILE . 0.6 OUTLIER -147.97 46.77 1.08 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 8' ' ' CYS . 8.5 m -67.76 -55.37 13.32 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.568 1.167 . . . . 0.0 108.265 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.438 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.6 OUTLIER -39.46 -31.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.418 1.074 . . . . 0.0 109.293 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.684 ' HB2' HD12 ' A' ' 4' ' ' LEU . 2.3 tt -71.98 -54.72 9.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -64.77 -79.45 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 108.284 179.959 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.473 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 54.9 p -40.56 -25.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 110.439 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.473 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.66 -39.21 30.09 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.515 1.135 . . . . 0.0 110.993 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.04 -38.55 36.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 0.745 . . . . 0.0 109.288 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.583 ' N ' HD12 ' A' ' 11' ' ' LEU . 39.7 mm -50.59 -54.07 10.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.504 1.128 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 3.6 m120 -53.96 -33.58 57.29 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.569 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.46 -29.73 67.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.455 1.097 . . . . 0.0 110.412 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.771 HD11 HD11 ' A' ' 11' ' ' LEU . 21.3 mt -67.4 -22.84 65.52 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.54 1.15 . . . . 0.0 109.36 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -73.51 -24.03 60.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.575 1.172 . . . . 0.0 110.313 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 7.0 t-20 -118.26 -6.21 10.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 109.28 179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.038 HD23 HD11 ' A' ' 19' ' ' LEU . 9.5 tp -52.72 -87.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.489 1.118 . . . . 0.0 109.259 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.038 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -118.68 -59.71 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 109.232 -179.897 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.501 ' C ' ' O ' ' A' ' 19' ' ' LEU . 13.5 t 30.18 42.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.441 1.088 . . . . 0.0 110.353 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.455 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.5 t -176.6 -45.97 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 110.457 179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.414 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.0 OUTLIER -58.91 -60.87 3.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 109.295 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.772 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -171.76 -37.39 0.03 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.483 1.114 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.798 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 95.47 16.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 0.783 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -84.35 -40.23 18.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.503 1.127 . . . . 0.0 109.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.46 -14.06 60.13 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.927 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -66.01 -52.73 45.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.515 1.134 . . . . 0.0 109.263 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.547 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -71.52 -17.41 62.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.381 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.07 -36.36 40.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 109.263 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.759 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -89.26 -32.07 17.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 110.966 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.927 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.2 mt -68.5 -27.93 38.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.307 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.495 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -70.63 -51.07 30.49 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 109.995 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 9.0 t -55.15 -41.1 71.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 109.991 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.759 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mt -71.94 -54.3 10.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.117 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.412 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -61.52 -16.29 46.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.429 1.081 . . . . 0.0 108.244 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.495 ' N ' ' O ' ' A' ' 32' ' ' SER . 20.7 t-20 -81.14 51.9 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -159.74 38.34 0.19 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.317 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.757 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -107.26 -88.76 0.46 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.513 1.133 . . . . 0.0 109.276 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 42.75 50.89 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 110.006 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -172.07 -139.82 2.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.53 1.144 . . . . 0.0 111.037 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.47 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.5 t80 -57.63 -28.59 63.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 0.764 . . . . 0.0 110.975 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.772 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.41 -9.67 11.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 1.074 . . . . 0.0 109.277 -179.901 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.68 -62.31 0.48 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 109.323 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.625 HG23 HD23 ' A' ' 45' ' ' LEU . 8.6 t -64.7 -26.1 68.23 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.375 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.772 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.8 OUTLIER -67.89 -40.08 83.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.254 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.432 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.9 t -65.98 -58.17 6.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.282 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 1.3 m -60.12 -14.38 16.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 110.421 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -67.24 -52.61 38.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.54 1.15 . . . . 0.0 109.263 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.473 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -58.8 -46.69 90.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.086 . . . . 0.0 109.251 -179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.462 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.5 -48.56 80.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.544 1.152 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -58.94 -35.53 73.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 109.341 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.58 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -76.72 -54.6 6.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 111.046 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.6 104.68 1.47 Allowed Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.443 1.09 . . . . 0.0 111.039 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.767 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.55 -39.21 6.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.456 0.739 . . . . 0.0 109.315 -179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -67.33 -33.49 75.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.544 1.153 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 59' ' ' GLN . 18.8 mmtt -62.31 -54.57 38.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 0.0 109.33 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.957 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -47.12 -39.92 14.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 109.332 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.633 HD11 HG21 ' A' ' 27' ' ' VAL . 53.2 mt -72.36 -32.01 40.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.475 1.109 . . . . 0.0 109.391 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 56' ' ' LYS . 2.4 mt-30 -65.43 -43.71 89.61 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 110.295 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.978 HD12 ' CD1' ' A' ' 70' ' ' ILE . 12.4 mt -56.35 -49.51 74.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.409 1.068 . . . . 0.0 109.301 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.412 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -53.53 -49.32 55.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 109.329 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.412 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 0.9 OUTLIER -46.47 -36.84 7.03 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.517 1.136 . . . . 0.0 110.246 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 0.7 OUTLIER -74.58 -70.85 0.38 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.511 1.132 . . . . 0.0 109.274 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.549 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 171.55 40.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.148 . . . . 0.0 109.245 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 22.0 t -105.81 108.36 24.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.549 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -50.3 -177.23 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.429 1.081 . . . . 0.0 109.308 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.476 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -80.27 -22.23 41.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 109.273 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.405 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t-20 -82.65 -58.8 2.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 109.293 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -49.86 -33.81 18.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.537 1.148 . . . . 0.0 109.317 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.978 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -74.39 -34.37 36.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.438 1.086 . . . . 0.0 109.284 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.755 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.5 t -75.06 -66.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.439 1.087 . . . . 0.0 108.258 -179.908 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -41.2 -29.21 0.12 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.256 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.499 ' C ' ' H ' ' A' ' 75' ' ' HIS . 6.9 tmtt? -51.06 -71.1 0.07 Allowed 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 0.0 109.278 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.912 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -66.45 1.15 0.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.439 1.087 . . . . 0.0 109.276 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.546 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.0 OUTLIER 69.13 81.97 0.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.653 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.764 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -128.33 5.93 5.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.588 1.18 . . . . 0.0 109.251 -179.91 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.323 -0.551 0 O-C-N 124.502 1.126 . . . . 0.0 108.364 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -137.89 73.5 1.44 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 0.765 . . . . 0.0 110.309 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.548 HG22 ' N ' ' A' ' 4' ' ' LEU . 1.7 mt -40.14 -66.14 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.625 1.203 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.548 ' N ' HG22 ' A' ' 3' ' ' ILE . 0.6 OUTLIER -135.48 30.51 3.2 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.568 ' N ' ' O ' ' A' ' 77' ' ' CYS . 3.3 t -70.1 -63.41 1.09 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.498 1.123 . . . . 0.0 108.306 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -61.35 -21.77 64.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.42 1.075 . . . . 0.0 109.292 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.2 mm? -70.13 -53.38 17.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.128 . . . . 0.0 109.35 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.565 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -68.12 -76.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.475 1.109 . . . . 0.0 108.29 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.42 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 57.7 p -40.06 -25.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 110.477 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.48 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -79.7 -40.36 15.18 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.495 1.122 . . . . 0.0 110.987 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.993 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.96 -33.68 59.8 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 0.776 . . . . 0.0 109.274 -179.924 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.73 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 44.3 mm -57.63 -58.23 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.8 m-20 -54.13 -41.53 68.48 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.569 1.168 . . . . 0.0 109.275 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -75.92 -1.66 26.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.315 -179.926 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.945 HD13 HD13 ' A' ' 11' ' ' LEU . 0.9 OUTLIER -96.15 -30.84 13.29 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.34 179.949 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -58.67 -19.79 42.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.556 1.16 . . . . 0.0 110.325 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 66.4 t30 -110.82 -1.11 16.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.423 1.077 . . . . 0.0 109.303 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.846 HD22 HG23 ' A' ' 27' ' ' VAL . 1.9 tp -49.14 -89.6 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.979 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -100.2 -47.42 4.96 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.28 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.545 ' O ' ' HB ' ' A' ' 21' ' ' THR . 3.5 t 42.62 22.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.447 1.092 . . . . 0.0 110.403 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.645 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 165.12 -41.85 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 110.425 -179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.517 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -55.02 -25.59 31.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.632 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 140.73 114.12 1.09 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.963 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.496 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.29 -9.04 36.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 0.746 . . . . 0.0 109.31 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.407 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 6.2 m-20 -79.21 -34.45 42.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.313 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.481 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -67.79 -19.79 65.12 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -62.11 -52.75 56.53 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.558 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 2.3 pttm -59.77 -14.85 16.41 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.53 1.144 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -76.82 -34.1 57.93 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 109.324 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.866 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.7 OUTLIER -85.4 -30.29 23.71 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.477 1.11 . . . . 0.0 110.992 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.682 HD11 HD21 ' A' ' 15' ' ' LEU . 5.1 mt -63.79 -67.46 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.281 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.451 ' C ' ' O ' ' A' ' 31' ' ' ILE . 21.5 m -35.42 -35.83 0.06 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 0.0 109.976 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.433 ' N ' ' O ' ' A' ' 31' ' ' ILE . 0.1 OUTLIER -59.67 -60.69 3.44 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.0 179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.2 mp -67.63 -39.59 84.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.354 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -63.27 -26.14 68.64 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.44 ' CG ' ' O ' ' A' ' 36' ' ' ASN . 30.6 t30 -77.62 54.34 1.19 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.578 1.174 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 33.6 tttp -159.34 41.41 0.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.465 ' CB ' ' HB ' ' A' ' 42' ' ' ILE . . . -132.33 -98.8 0.29 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 109.329 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 74.4 m 60.4 55.03 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 110.014 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.729 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . 175.48 -93.46 0.09 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.536 1.147 . . . . 0.0 111.019 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.477 ' CE2' HD12 ' A' ' 3' ' ' ILE . 1.3 t80 -76.48 -42.07 44.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.411 0.713 . . . . 0.0 110.928 -179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.749 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -88.33 -12.22 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.25 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.729 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.57 -58.99 0.69 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 0.0 109.334 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.487 HG23 HD23 ' A' ' 45' ' ' LEU . 4.7 t -67.94 -25.39 65.44 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.53 1.144 . . . . 0.0 110.413 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.018 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.8 mt -68.95 -38.19 79.28 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.129 . . . . 0.0 109.224 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.434 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.8 t -68.69 -59.06 3.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.494 1.121 . . . . 0.0 108.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 45.3 m -57.76 -16.81 12.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.589 1.18 . . . . 0.0 110.418 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.0 OUTLIER -66.46 -56.9 8.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 109.292 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.717 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -52.77 -45.83 50.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.214 -179.912 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.85 -51.54 69.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.328 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -57.74 -32.6 67.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.55 ' HD2' HD12 ' A' ' 57' ' ' LEU . 64.7 t80 -79.01 -53.16 7.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 111.014 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.42 104.92 1.92 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.505 1.128 . . . . 0.0 110.963 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.441 HG21 ' HB3' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.6 -37.87 3.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.503 0.766 . . . . 0.0 109.301 -179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.07 -36.92 85.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.519 1.137 . . . . 0.0 109.362 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.469 ' O ' ' N ' ' A' ' 59' ' ' GLN . 16.9 mmtt -60.89 -54.64 42.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.541 1.151 . . . . 0.0 109.293 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.858 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.66 -45.45 14.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.454 1.096 . . . . 0.0 109.31 -179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.409 HD13 ' HA ' ' A' ' 58' ' ' ILE . 45.7 mm -64.28 -34.05 66.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 0.0 109.304 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.544 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 39.3 tt0 -64.62 -54.49 31.17 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 110.344 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 1.062 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.1 mt -45.57 -41.32 9.79 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -68.64 -37.35 77.49 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.6 mm-40 -54.67 -47.09 74.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 110.291 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.795 ' OD2' HG23 ' A' ' 65' ' ' VAL . 0.2 OUTLIER -70.53 -63.34 1.11 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.5 OUTLIER 162.34 68.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 -179.974 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.795 HG23 ' OD2' ' A' ' 63' ' ' ASP . 22.6 t -129.84 106.41 13.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 0.0 109.358 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.494 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -47.93 178.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.73 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -77.42 -28.6 52.65 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 109.267 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -82.55 -40.93 20.27 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.464 1.103 . . . . 0.0 109.295 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -63.77 -36.13 82.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.239 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.062 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -73.73 -45.85 49.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.28 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.822 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.7 t -60.26 -43.59 96.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 108.311 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -48.66 -48.58 39.71 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.504 1.127 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.513 ' HE3' ' CD1' ' A' ' 52' ' ' PHE . 0.1 OUTLIER -43.18 -65.97 0.43 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.347 179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.478 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -80.09 19.9 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.425 1.078 . . . . 0.0 109.29 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.478 ' C ' ' O ' ' A' ' 74' ' ' ILE . 0.8 OUTLIER 33.57 52.12 0.39 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.459 1.099 . . . . 0.0 109.586 -179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 1.018 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -97.87 31.41 2.67 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.463 1.102 . . . . 0.0 109.273 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.568 ' O ' ' N ' ' A' ' 5' ' ' CYS . 38.3 t . . . . . 0 C--N 1.325 -0.486 1 CA-C-O 130.47 4.938 . . . . 0.0 108.363 179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.604 ' H3 ' HD11 ' A' ' 45' ' ' LEU . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.067 -0.813 . . . . 0.0 111.067 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.506 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 7.4 tt0 86.26 -4.6 0.76 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.483 0.755 . . . . 0.0 110.323 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.855 HD11 ' CE1' ' A' ' 41' ' ' PHE . 0.5 OUTLIER -73.13 -37.9 53.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 109.276 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -174.25 61.61 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.454 ' C ' ' N ' ' A' ' 7' ' ' LEU . 6.1 m -47.5 -46.03 26.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.506 1.129 . . . . 0.0 108.344 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.418 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 59.0 t30 -41.76 -27.92 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.489 1.118 . . . . 0.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.454 ' N ' ' C ' ' A' ' 5' ' ' CYS . 17.9 tp -64.71 -87.42 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.534 1.146 . . . . 0.0 109.283 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.581 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.82 -74.21 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 0.0 108.336 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.48 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 30.4 p -38.49 -28.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 110.376 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -74.43 -41.17 37.78 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.5 1.125 . . . . 0.0 110.972 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.949 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -74.57 -39.44 62.25 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 0.81 . . . . 0.0 109.283 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.693 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 50.6 mm -49.56 -52.44 12.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -54.69 -34.16 61.92 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 0.0 109.334 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.536 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -69.18 -32.01 71.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.537 1.148 . . . . 0.0 110.434 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.86 HD21 HD13 ' A' ' 11' ' ' LEU . 15.2 mt -65.94 -21.3 66.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 0.0 109.359 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -68.48 -29.06 67.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 0.0 110.361 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 39.0 t30 -114.83 -14.32 11.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.562 1.164 . . . . 0.0 109.286 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.05 HD23 ' CD1' ' A' ' 19' ' ' LEU . 7.0 tp -46.73 -82.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.05 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -105.31 -37.55 6.82 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.26 -179.965 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.521 ' O ' ' CB ' ' A' ' 21' ' ' THR . 5.8 t 44.35 52.13 7.4 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.519 1.137 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.521 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.9 m 84.63 113.6 0.05 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.58 1.175 . . . . 0.0 110.395 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.5 mtmt 171.12 -69.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.286 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.643 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -129.33 -50.74 0.12 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.449 1.093 . . . . 0.0 110.993 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.643 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.71 3.38 2.13 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 0.789 . . . . 0.0 109.343 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 69.3 m-20 -85.9 -35.15 20.71 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.461 1.1 . . . . 0.0 109.268 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.532 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -69.53 -13.57 62.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.476 1.11 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.918 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -72.1 -53.63 19.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.557 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 9.0 pttt -72.29 -15.8 61.9 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 109.379 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -83.26 -31.21 27.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.098 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.669 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.6 OUTLIER -94.12 -25.94 16.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 0.0 110.985 -179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.918 HD12 ' O ' ' A' ' 27' ' ' VAL . 4.1 mt -75.53 -30.04 21.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.502 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -75.32 -46.83 30.86 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 0.0 109.936 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -58.14 -36.04 72.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.461 1.1 . . . . 0.0 109.92 -179.872 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.669 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 13.7 mt -81.38 -45.52 15.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.466 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 5.9 t -71.86 -6.85 44.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 108.322 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.502 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.6 t30 -72.24 56.1 0.33 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.101 . . . . 0.0 109.257 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.7 mmtp -170.65 36.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.135 . . . . 0.0 109.235 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.43 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -111.21 -89.35 0.5 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 0.0 109.298 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 38' ' ' ALA . 2.5 m 37.32 42.28 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 109.988 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.42 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -166.24 -121.56 0.57 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.476 1.11 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.855 ' CE1' HD11 ' A' ' 3' ' ' ILE . 2.4 t80 -61.93 -33.3 74.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 0.767 . . . . 0.0 111.002 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.758 ' N ' HD13 ' A' ' 42' ' ' ILE . 0.0 OUTLIER -86.41 -13.92 10.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.282 179.953 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.443 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.19 -62.1 0.46 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.526 HG23 HD23 ' A' ' 45' ' ' LEU . 3.7 t -63.77 -26.74 68.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.399 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.959 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.9 mt -69.01 -42.92 75.8 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.407 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 2.2 t -67.81 -59.02 3.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.524 1.14 . . . . 0.0 108.304 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.0 m -57.15 -17.77 12.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 110.428 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.547 ' HD3' HG22 ' A' ' 74' ' ' ILE . 1.3 mmpp? -65.52 -59.1 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.547 1.155 . . . . 0.0 109.324 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.543 HG13 HD13 ' A' ' 57' ' ' LEU . 6.0 t -49.26 -39.14 12.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.548 1.155 . . . . 0.0 109.339 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.407 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.4 mt -64.77 -62.4 1.6 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.153 . . . . 0.0 109.293 179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -47.24 -35.06 7.15 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.692 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 69.4 t80 -77.85 -55.72 5.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 111.036 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 121.99 103.28 1.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.442 1.089 . . . . 0.0 110.973 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.404 HG21 HG13 ' A' ' 27' ' ' VAL . 0.9 OUTLIER -45.0 -38.23 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.515 0.773 . . . . 0.0 109.251 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -63.56 -42.52 98.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.56 1.163 . . . . 0.0 109.317 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.9 mmtt -57.31 -53.53 57.03 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.595 1.184 . . . . 0.0 109.296 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.78 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.2 -44.1 7.61 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.469 1.105 . . . . 0.0 109.283 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 1.5 mp -67.85 -40.64 83.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.165 . . . . 0.0 109.325 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.412 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.5 mm-40 -56.26 -41.46 75.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 110.314 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.812 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.9 mt -60.5 -57.69 11.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.15 . . . . 0.0 109.333 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.431 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -49.09 -49.38 16.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.57 1.169 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.431 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -49.21 -37.59 23.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 110.254 -179.935 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.515 ' O ' ' CE ' ' A' ' 64' ' ' LYS . 1.0 OUTLIER -73.23 -66.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.506 1.129 . . . . 0.0 109.316 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.515 ' CE ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 166.92 42.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.509 1.13 . . . . 0.0 109.28 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.627 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.3 t -109.13 107.94 24.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.538 1.148 . . . . 0.0 109.235 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.483 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 3.7 m-20 -50.37 -177.92 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.334 179.887 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.693 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.47 -31.47 32.97 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.333 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -77.06 -55.34 5.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.391 1.057 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.507 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.45 -38.21 28.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.812 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -71.92 -48.51 50.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.463 ' HB2' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -59.64 -19.04 46.54 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 108.261 -179.973 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.507 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.87 -44.23 56.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.561 1.163 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.576 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 9.8 tmtm? -52.36 -69.79 0.1 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 109.307 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.547 HG22 ' HD3' ' A' ' 48' ' ' LYS . 0.0 OUTLIER -65.31 -4.35 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.459 1.1 . . . . 0.0 109.343 -179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.565 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 14.6 t60 56.3 36.05 26.84 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 109.65 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.959 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -92.04 18.67 7.65 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.468 1.105 . . . . 0.0 109.356 179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.735 ' O ' ' O ' ' A' ' 76' ' ' ALA . 6.1 t . . . . . 0 C--N 1.325 -0.473 1 CA-C-O 130.489 4.947 . . . . 0.0 108.242 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.991 0 N-CA-C 111.044 -0.822 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 4.4 pm0 -166.43 85.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 0.759 . . . . 0.0 110.307 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.801 ' O ' HD22 ' A' ' 4' ' ' LEU . 72.1 mt -44.83 -70.77 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.143 . . . . 0.0 109.284 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.801 HD22 ' O ' ' A' ' 3' ' ' ILE . 3.7 mm? -130.77 21.72 5.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.549 1.156 . . . . 0.0 109.325 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.489 ' O ' HG23 ' A' ' 9' ' ' THR . 0.7 OUTLIER -65.78 -71.8 0.18 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 108.294 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 38.3 t30 -40.62 -28.27 0.07 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 109.295 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.47 ' HG ' ' CD1' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -67.14 -66.93 0.49 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.551 1.157 . . . . 0.0 109.35 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.1 p -53.59 -57.16 11.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.589 1.181 . . . . 0.0 108.382 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.661 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 37.4 p -51.04 -24.24 3.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 0.0 110.422 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -79.18 -32.82 37.9 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.518 1.137 . . . . 0.0 110.949 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.936 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.82 -42.75 17.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.46 0.741 . . . . 0.0 109.376 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.622 ' N ' HD12 ' A' ' 11' ' ' LEU . 41.9 mm -48.68 -53.4 7.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.7 m120 -54.86 -33.96 62.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 1.117 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.43 -20.39 60.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.345 -179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.911 HD11 HD11 ' A' ' 11' ' ' LEU . 29.2 mt -75.11 -24.99 58.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.477 1.111 . . . . 0.0 109.303 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -74.54 -21.35 59.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.306 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 59.9 t30 -119.36 -3.43 10.49 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.521 1.138 . . . . 0.0 109.322 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.814 HD23 HD11 ' A' ' 19' ' ' LEU . 1.4 tp -51.57 -87.8 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.962 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.27 -37.21 9.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.405 1.066 . . . . 0.0 109.284 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.67 ' O ' HG22 ' A' ' 21' ' ' THR . 2.7 t 46.28 66.66 0.91 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.525 1.14 . . . . 0.0 110.388 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.67 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.69 -21.73 0.14 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 0.0 110.325 179.947 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.434 ' HB3' ' O ' ' A' ' 19' ' ' LEU . 12.1 tmtt? -62.83 -23.11 67.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.481 1.113 . . . . 0.0 109.317 179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.615 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 153.45 93.81 0.1 Allowed Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.434 1.084 . . . . 0.0 110.96 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.428 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -66.18 -13.06 59.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 0.752 . . . . 0.0 109.248 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.2 m-20 -77.35 -31.21 54.28 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 109.272 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.01 -15.71 61.08 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.147 . . . . 0.0 109.322 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.843 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -65.9 -52.77 45.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.31 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.761 ' HB2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -60.03 -18.84 49.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.336 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -73.37 -34.22 65.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.597 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -88.18 -32.7 18.48 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 111.006 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.977 HD13 ' CG2' ' A' ' 54' ' ' ILE . 1.9 mt -64.7 -25.15 37.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.589 1.181 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -72.43 -57.67 3.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -57.3 -28.48 63.08 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.478 1.112 . . . . 0.0 109.993 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.468 ' HG ' ' CZ ' ' A' ' 30' ' ' TYR . 3.6 mm? -78.53 -53.75 6.88 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.452 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 0.5 OUTLIER -68.21 -9.53 47.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 108.289 -179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.423 ' N ' ' O ' ' A' ' 32' ' ' SER . 27.9 t-20 -79.41 52.68 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.573 1.171 . . . . 0.0 109.319 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -170.33 65.77 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.441 1.088 . . . . 0.0 109.285 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -144.94 -88.16 0.11 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.595 1.184 . . . . 0.0 109.299 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.89 56.19 2.46 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.397 1.06 . . . . 0.0 110.042 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.573 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -162.8 -111.27 0.26 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.537 1.148 . . . . 0.0 111.001 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.682 ' CE1' HD12 ' A' ' 3' ' ' ILE . 1.7 t80 -79.62 -36.48 37.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 0.779 . . . . 0.0 110.987 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.777 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.89 -9.58 11.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.109 . . . . 0.0 109.236 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.573 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.11 -60.97 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.215 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.458 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.3 p -65.36 -26.74 68.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.451 1.094 . . . . 0.0 110.417 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.974 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -66.6 -37.36 84.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.413 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 7.1 t -68.48 -57.5 5.72 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.473 1.108 . . . . 0.0 108.296 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.3 m -48.31 -22.98 0.77 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 110.458 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.521 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 4.1 mmtt -68.15 -55.08 13.67 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.338 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.572 ' HA ' HG21 ' A' ' 74' ' ' ILE . 68.8 t -54.26 -51.59 46.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.244 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.538 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.4 OUTLIER -57.13 -54.28 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 109.306 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 25.9 t0 -51.31 -37.32 46.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.356 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.489 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 68.2 t80 -76.66 -59.2 2.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.584 1.178 . . . . 0.0 110.979 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.469 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.4 104.28 1.19 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.506 1.129 . . . . 0.0 111.035 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.977 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.87 -40.51 8.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.578 0.811 . . . . 0.0 109.295 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 10.8 m-20 -68.29 -31.23 70.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 53' ' ' GLY . 13.4 mmtt -62.21 -52.6 63.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.481 1.113 . . . . 0.0 109.343 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.112 HD22 HG23 ' A' ' 70' ' ' ILE . 10.4 mt -52.28 -40.56 61.94 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.407 HD13 ' HA ' ' A' ' 58' ' ' ILE . 21.6 mm -60.15 -40.94 84.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.48 1.113 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.425 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.2 tt0 -60.81 -22.52 64.24 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.349 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.742 ' HB3' HG21 ' A' ' 65' ' ' VAL . 33.9 mt -75.48 -58.56 3.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.234 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.423 ' C ' ' O ' ' A' ' 60' ' ' LEU . 0.0 OUTLIER -38.82 -36.35 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.315 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.425 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.7 mm-40 -50.77 -55.44 16.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.388 1.055 . . . . 0.0 110.268 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.542 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -64.73 -60.54 2.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.3 OUTLIER 159.91 81.1 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.49 1.119 . . . . 0.0 109.297 179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.76 HG12 HG12 ' A' ' 70' ' ' ILE . 12.9 t -138.99 95.3 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.422 ' O ' ' O ' ' A' ' 65' ' ' VAL . 2.9 m-20 -50.23 -178.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.577 1.173 . . . . 0.0 109.299 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.661 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -64.18 -47.72 78.72 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 0.0 109.297 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.491 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.2 t30 -60.64 -57.69 11.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.379 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.05 -32.03 3.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.267 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.112 HG23 HD22 ' A' ' 57' ' ' LEU . 14.4 mm -76.54 -35.51 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.925 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -86.93 6.63 31.11 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.438 1.086 . . . . 0.0 108.344 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.92 -51.67 4.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.313 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.489 ' HD3' ' CE1' ' A' ' 52' ' ' PHE . 9.6 ttmm -51.3 -69.02 0.12 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 109.296 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.826 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.93 -7.04 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 0.0 109.323 179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.503 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 7.9 t60 50.46 51.79 16.13 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.572 179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.974 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -87.11 14.92 6.72 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 0.0 109.337 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.454 1 CA-C-O 130.456 4.931 . . . . 0.0 108.326 179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.044 -0.822 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 40.2 mt-10 60.88 89.95 0.07 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 0.769 . . . . 0.0 110.264 179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.451 HD12 ' CE1' ' A' ' 41' ' ' PHE . 14.5 mt -44.81 -47.55 2.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.423 ' HG ' ' CB ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -171.14 33.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 50.5 m -73.47 -61.72 1.73 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.485 1.116 . . . . 0.0 108.331 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.411 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.7 m-20 -53.47 -21.06 5.52 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.453 HD22 ' HA ' ' A' ' 7' ' ' LEU . 1.7 tm? -70.18 -46.53 64.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.333 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.564 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -82.67 -76.14 0.28 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 108.294 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.415 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 71.4 p -38.7 -27.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 110.387 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.478 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -77.55 -42.26 18.24 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.503 1.127 . . . . 0.0 110.984 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.977 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -72.83 -32.82 65.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 0.751 . . . . 0.0 109.307 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.768 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 24.6 mm -57.53 -53.62 41.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -55.87 -40.71 73.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.306 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -71.22 -17.75 62.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.455 1.097 . . . . 0.0 110.435 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 1.048 HD21 HD11 ' A' ' 31' ' ' ILE . 1.0 OUTLIER -80.11 -21.29 43.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.324 179.937 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -66.6 -27.12 67.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.276 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.452 ' O ' ' C ' ' A' ' 18' ' ' LEU . 4.8 t-20 -112.79 -17.81 12.45 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.551 1.157 . . . . 0.0 109.352 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.126 HD23 ' CD1' ' A' ' 19' ' ' LEU . 4.7 tp -36.26 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.518 1.136 . . . . 0.0 109.357 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.126 ' CD1' HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -107.54 -36.91 6.33 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.165 . . . . 0.0 109.327 179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.508 ' O ' ' CB ' ' A' ' 21' ' ' THR . 3.0 t 40.65 62.72 1.31 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 0.0 110.333 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.564 ' O ' ' CB ' ' A' ' 22' ' ' LYS . 2.3 m 83.27 111.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.553 1.158 . . . . 0.0 110.457 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 21' ' ' THR . 2.1 mttt 158.76 -53.22 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.488 1.118 . . . . 0.0 109.311 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 1.004 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -172.1 96.63 0.11 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.541 1.15 . . . . 0.0 110.999 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -74.16 14.38 0.43 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 0.738 . . . . 0.0 109.259 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.529 ' H ' ' C ' ' A' ' 23' ' ' GLY . 36.2 m-20 -92.78 -30.92 15.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.437 ' HD2' ' O ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -76.92 -13.47 59.98 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.942 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.3 OUTLIER -69.62 -52.29 33.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.542 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.85 -17.2 55.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -77.33 -32.81 55.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.63 ' CE2' ' CD1' ' A' ' 34' ' ' LEU . 0.7 OUTLIER -89.32 -31.78 17.66 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.125 . . . . 0.0 111.001 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 1.048 HD11 HD21 ' A' ' 15' ' ' LEU . 2.3 mt -67.25 -28.12 41.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.464 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -74.46 -52.51 11.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.108 . . . . 0.0 110.008 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 66.3 m -58.05 -31.13 66.75 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.514 1.134 . . . . 0.0 109.982 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.63 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 3.2 mp -79.62 -50.56 10.49 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 109.331 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -70.93 -6.56 39.49 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 1.082 . . . . 0.0 108.305 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.464 ' N ' ' O ' ' A' ' 32' ' ' SER . 29.6 t30 -74.03 55.1 0.55 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.132 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -172.25 40.33 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.306 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.484 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -110.09 -91.07 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER 38.76 43.66 0.74 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.546 1.154 . . . . 0.0 110.045 -179.925 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -156.74 -138.55 2.55 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.497 1.123 . . . . 0.0 111.062 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.508 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.6 t80 -57.43 -30.91 65.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.427 0.722 . . . . 0.0 111.012 179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.761 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.46 -10.5 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.52 -60.6 0.68 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.486 1.116 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 50.8 p -65.66 -24.86 67.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 110.367 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.958 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.4 mt -69.27 -38.91 78.61 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.533 1.146 . . . . 0.0 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.446 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.1 t -69.46 -61.47 1.77 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.516 1.135 . . . . 0.0 108.33 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -51.81 -20.9 2.45 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.377 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.8 mmpt? -65.58 -58.43 5.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.14 . . . . 0.0 109.295 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.94 HG13 HD13 ' A' ' 57' ' ' LEU . 53.4 t -50.64 -39.22 17.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.446 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.0 OUTLIER -64.7 -62.15 1.75 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 109.279 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.52 -25.76 0.75 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.255 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.633 ' HD2' HD12 ' A' ' 57' ' ' LEU . 74.3 t80 -89.28 -63.42 1.29 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.405 1.066 . . . . 0.0 110.991 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.453 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 134.75 102.24 0.72 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.86 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -48.09 -39.88 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 0.77 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -63.23 -33.56 75.75 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.453 ' N ' ' O ' ' A' ' 53' ' ' GLY . 3.0 mttp -66.1 -58.86 4.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.358 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.034 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -42.87 -40.27 2.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 109.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.778 HD11 HG21 ' A' ' 27' ' ' VAL . 34.6 mt -68.57 -59.93 3.07 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.508 1.13 . . . . 0.0 109.298 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 12.8 tt0 -45.36 -40.22 7.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.423 1.077 . . . . 0.0 110.214 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 1.067 HD12 HD11 ' A' ' 70' ' ' ILE . 3.5 mt -54.61 -51.29 65.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.12 -48.76 12.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.0 OUTLIER -53.59 -35.53 60.95 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.505 1.128 . . . . 0.0 110.319 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.62 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 5.2 t0 -70.8 -69.07 0.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.442 1.089 . . . . 0.0 109.329 179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.62 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.9 OUTLIER 170.56 41.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.574 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.3 t -117.97 104.79 16.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 0.0 109.329 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.53 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.4 m-20 -48.6 -179.15 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.342 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.768 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -81.13 -22.73 38.84 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -89.43 -48.22 7.48 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -56.67 -33.75 66.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.48 1.112 . . . . 0.0 109.277 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.067 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -77.69 -36.69 23.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.752 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -77.83 -1.84 33.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 0.0 108.298 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -92.05 -40.83 10.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HE2' ' CZ ' ' A' ' 52' ' ' PHE . 0.8 OUTLIER -53.02 -55.54 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.418 1.074 . . . . 0.0 109.23 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.763 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -76.17 5.87 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.302 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.521 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 40.4 t60 52.53 41.11 30.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.573 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.958 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -88.36 43.37 1.12 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.425 1.078 . . . . 0.0 109.272 -179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 33.2 t . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.575 1.172 . . . . 0.0 108.277 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.047 -0.821 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -146.58 56.53 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 0.765 . . . . 0.0 110.321 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.702 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 57.8 mt -41.03 -70.91 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.14 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.656 ' HG ' HD22 ' A' ' 7' ' ' LEU . 0.1 OUTLIER -132.68 25.97 4.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 109.215 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 8' ' ' CYS . 0.8 OUTLIER -62.98 -73.42 0.11 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.427 1.079 . . . . 0.0 108.279 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' CYS . 0.4 OUTLIER -39.63 -32.33 0.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.16 . . . . 0.0 109.265 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.656 HD22 ' HG ' ' A' ' 4' ' ' LEU . 6.3 mp -71.41 -53.35 14.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.562 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -66.4 -78.78 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 108.277 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.485 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 43.4 p -40.36 -25.82 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.578 1.174 . . . . 0.0 110.426 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.66 -39.95 33.18 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.5 1.125 . . . . 0.0 111.069 179.925 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -80.85 -30.64 35.63 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.541 0.789 . . . . 0.0 109.3 179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.58 ' N ' HD12 ' A' ' 11' ' ' LEU . 38.1 mm -59.89 -58.32 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.4 m120 -54.16 -46.16 72.22 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 109.284 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -68.27 -11.88 60.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 110.361 -179.92 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.744 HD12 HD13 ' A' ' 18' ' ' LEU . 0.9 OUTLIER -83.21 -27.62 29.84 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.524 1.14 . . . . 0.0 109.275 -179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -60.55 -25.45 66.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 110.263 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.3 t-20 -103.99 -4.21 23.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.553 1.158 . . . . 0.0 109.276 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.01 HD22 HG23 ' A' ' 27' ' ' VAL . 7.1 tp -46.01 -88.29 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.899 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.4 -54.16 2.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.537 1.148 . . . . 0.0 109.315 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.796 HG22 ' O ' ' A' ' 20' ' ' THR . 1.3 m 24.54 51.75 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.509 1.131 . . . . 0.0 110.43 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.493 ' CG2' ' N ' ' A' ' 22' ' ' LYS . 0.5 OUTLIER 179.48 -52.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 110.391 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.493 ' N ' ' CG2' ' A' ' 21' ' ' THR . 0.7 OUTLIER -71.79 -76.1 0.12 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.725 ' O ' ' HB2' ' A' ' 24' ' ' ALA . . . -143.32 -100.17 0.33 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.467 1.104 . . . . 0.0 111.034 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 158.01 -26.33 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 0.804 . . . . 0.0 109.344 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -52.55 -27.82 18.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.852 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -72.09 -16.22 62.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.284 179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 1.01 HG23 HD22 ' A' ' 18' ' ' LEU . 0.8 OUTLIER -63.71 -51.63 67.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.292 -179.985 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.527 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.1 OUTLIER -63.41 -19.12 64.41 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -76.7 -31.4 57.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.135 . . . . 0.0 109.323 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.685 ' CZ ' ' CD1' ' A' ' 34' ' ' LEU . 1.3 t80 -91.03 -25.22 19.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.445 1.09 . . . . 0.0 110.997 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.733 HD11 HD21 ' A' ' 15' ' ' LEU . 24.3 mt -74.13 -25.42 19.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.488 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.12 -47.91 40.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.579 1.174 . . . . 0.0 110.022 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -58.19 -33.84 69.71 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.993 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.685 ' CD1' ' CZ ' ' A' ' 30' ' ' TYR . 0.3 OUTLIER -80.52 -48.84 12.18 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.408 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.9 t -70.54 -7.1 41.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 108.243 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.488 ' N ' ' O ' ' A' ' 32' ' ' SER . 31.7 t30 -71.59 55.8 0.25 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -174.32 39.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.156 . . . . 0.0 109.299 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.776 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -103.84 -97.29 0.31 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.281 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.7 m 40.24 42.52 1.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.434 1.084 . . . . 0.0 109.999 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.501 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -160.65 -138.85 2.53 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.475 1.109 . . . . 0.0 111.003 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.702 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 1.7 t80 -55.82 -29.35 59.64 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 0.76 . . . . 0.0 111.051 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.776 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -89.04 -11.62 10.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.514 1.133 . . . . 0.0 109.283 179.97 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.3 -59.95 0.6 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.112 . . . . 0.0 109.303 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 77.8 p -65.82 -26.49 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.609 1.193 . . . . 0.0 110.387 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.774 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.7 OUTLIER -67.88 -44.72 76.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.6 t -60.6 -55.2 36.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 108.299 -179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.9 m -62.87 -11.21 16.71 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.515 1.135 . . . . 0.0 110.43 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.71 -48.39 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 109.278 179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.693 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.91 -47.57 90.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.529 1.143 . . . . 0.0 109.361 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.474 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -58.09 -50.59 72.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.508 1.13 . . . . 0.0 109.265 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -58.7 -43.53 90.06 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.702 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 63.8 t80 -66.39 -50.66 62.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.531 1.144 . . . . 0.0 110.972 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.451 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 119.57 104.7 2.09 Favored Glycine 0 CA--C 1.531 1.08 0 O-C-N 124.449 1.093 . . . . 0.0 110.928 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -46.21 -39.73 3.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.517 0.775 . . . . 0.0 109.23 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -62.34 -38.96 91.49 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.466 1.104 . . . . 0.0 109.328 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 53' ' ' GLY . 1.6 mmpt? -60.19 -55.45 33.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.49 1.119 . . . . 0.0 109.393 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.735 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.68 -42.93 7.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.559 1.162 . . . . 0.0 109.249 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 14.2 mm -68.66 -38.61 79.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -59.58 -42.33 92.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.547 1.155 . . . . 0.0 110.248 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.702 HD11 ' HZ ' ' A' ' 52' ' ' PHE . 5.9 mt -60.0 -56.28 23.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -50.99 -45.57 29.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -55.18 -39.85 70.04 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.435 1.084 . . . . 0.0 110.274 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.557 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 13.6 t0 -69.58 -62.45 1.38 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.295 179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.557 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.2 OUTLIER 159.69 44.72 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.489 1.118 . . . . 0.0 109.36 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.631 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.9 t -109.11 109.56 28.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.445 1.09 . . . . 0.0 109.364 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.441 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.8 OUTLIER -49.92 -179.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.292 -179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.499 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -80.41 -30.39 37.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 109.356 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -79.05 -51.51 9.47 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.435 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.58 -36.04 55.18 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 0.0 109.339 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.735 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -74.25 -46.74 43.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.332 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.792 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -63.07 -14.02 43.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.518 1.136 . . . . 0.0 108.251 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.435 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -79.86 -42.77 23.55 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.479 1.112 . . . . 0.0 109.276 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.58 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 2.7 tmtt? -49.82 -69.97 0.1 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.421 ' N ' ' HD3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -61.88 -7.47 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.457 1.098 . . . . 0.0 109.262 -179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.412 ' H ' ' C ' ' A' ' 73' ' ' LYS . 52.6 t60 65.3 83.98 0.16 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.611 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.792 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -142.11 72.25 1.37 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.4 1.063 . . . . 0.0 109.341 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.2 t . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.464 1.103 . . . . 0.0 108.316 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -153.65 43.3 0.57 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.432 0.725 . . . . 0.0 110.313 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.565 HG13 ' CE1' ' A' ' 41' ' ' PHE . 3.1 mm -58.47 -81.22 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.417 1.073 . . . . 0.0 109.317 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.461 ' CD2' ' HG ' ' A' ' 7' ' ' LEU . 5.1 mp -126.56 45.78 2.6 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.61 1.194 . . . . 0.0 109.303 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.905 ' O ' HG22 ' A' ' 9' ' ' THR . 0.1 OUTLIER -67.08 -65.95 0.62 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.377 1.048 . . . . 0.0 108.309 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.526 ' HA ' ' CG2' ' A' ' 9' ' ' THR . 27.3 t-20 -55.66 -19.11 9.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.12 . . . . 0.0 109.333 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.461 ' HG ' ' CD2' ' A' ' 4' ' ' LEU . 0.1 OUTLIER -67.71 -79.84 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.446 1.091 . . . . 0.0 109.263 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.506 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.0 p -48.28 -66.97 0.31 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.551 1.157 . . . . 0.0 108.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.905 HG22 ' O ' ' A' ' 5' ' ' CYS . 14.8 t -43.54 -24.66 0.12 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.15 . . . . 0.0 110.376 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.437 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -75.25 -38.69 38.68 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.965 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.19 -36.11 27.65 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.721 ' HB ' ' HB1' ' A' ' 67' ' ' ALA . 30.8 mm -50.53 -50.05 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 109.25 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 18.5 m-20 -52.77 -35.66 56.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.527 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -70.17 -28.83 65.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.517 1.135 . . . . 0.0 110.417 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.807 HD22 ' CG2' ' A' ' 27' ' ' VAL . 31.1 mt -67.61 -22.47 65.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.544 1.152 . . . . 0.0 109.324 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -74.36 -23.88 59.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.504 1.128 . . . . 0.0 110.245 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 6.7 t-20 -116.43 -7.91 11.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.287 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.025 HD23 HD11 ' A' ' 19' ' ' LEU . 8.9 tp -53.06 -88.33 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.025 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.93 -57.62 2.25 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.468 1.105 . . . . 0.0 109.28 -179.984 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.487 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.2 t 31.63 39.49 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 0.0 110.426 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.469 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -178.52 -38.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 110.409 179.947 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.44 -62.97 1.45 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.286 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.743 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.13 -32.94 0.05 OUTLIER Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.474 1.109 . . . . 0.0 110.99 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.743 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 95.39 21.65 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 0.749 . . . . 0.0 109.329 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 2.3 m-20 -90.58 -42.73 10.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.381 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.777 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.1 -15.37 59.5 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 109.23 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.819 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -65.39 -52.73 48.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 0.0 109.353 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.545 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -67.92 -14.24 62.81 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 -179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.5 t0 -82.11 -36.77 27.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.517 1.136 . . . . 0.0 109.357 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.789 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.4 OUTLIER -90.76 -24.13 20.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.369 1.043 . . . . 0.0 111.044 179.93 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.924 ' CD1' HG21 ' A' ' 54' ' ' ILE . 60.7 mt -73.92 -33.31 36.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.469 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -74.36 -48.71 26.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.612 1.195 . . . . 0.0 110.052 -179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.78 -32.85 69.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.099 . . . . 0.0 109.996 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.789 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -81.06 -49.25 11.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 0.0 109.317 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.461 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.8 t -70.61 -5.93 32.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.482 1.114 . . . . 0.0 108.266 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.469 ' N ' ' O ' ' A' ' 32' ' ' SER . 33.6 t-20 -72.19 54.92 0.31 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.521 1.138 . . . . 0.0 109.286 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 tttt -174.71 39.19 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.435 1.084 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -105.64 -91.54 0.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.116 . . . . 0.0 109.301 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 40.12 45.11 1.63 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.423 1.077 . . . . 0.0 109.996 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.502 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -154.9 -142.03 3.36 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.565 ' CE1' HG13 ' A' ' 3' ' ' ILE . 2.0 t80 -57.06 -30.28 64.15 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.485 0.756 . . . . 0.0 111.045 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.782 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.75 -11.63 11.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.579 1.174 . . . . 0.0 109.338 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.25 -58.84 0.79 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.436 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 5.7 m -67.14 -25.89 66.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.106 . . . . 0.0 110.435 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.885 HD13 ' HA ' ' A' ' 76' ' ' ALA . 3.7 mt -67.91 -38.63 83.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 179.916 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.462 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.6 t -70.7 -60.92 1.97 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.512 1.132 . . . . 0.0 108.309 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 87.1 m -53.47 -18.92 3.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.505 1.128 . . . . 0.0 110.396 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.468 ' HB3' HG22 ' A' ' 74' ' ' ILE . 6.3 mmtp -65.89 -59.29 4.01 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.315 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.438 ' HA ' HG21 ' A' ' 74' ' ' ILE . 57.6 t -50.97 -41.81 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.462 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 0.8 OUTLIER -62.44 -58.79 6.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 32.9 t70 -47.46 -37.61 12.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.59 ' CE1' ' HD3' ' A' ' 73' ' ' LYS . 60.4 t80 -78.75 -53.71 6.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 110.953 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.501 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 117.09 105.78 2.39 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.454 1.096 . . . . 0.0 111.037 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.924 HG21 ' CD1' ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.24 -37.69 3.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 0.0 109.363 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.471 ' HA ' HD12 ' A' ' 58' ' ' ILE . 1.1 m-20 -63.49 -35.86 81.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.099 . . . . 0.0 109.228 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.501 ' N ' ' O ' ' A' ' 53' ' ' GLY . 0.3 OUTLIER -60.27 -57.28 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.24 -179.899 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.07 HD22 HG23 ' A' ' 70' ' ' ILE . 11.2 mt -51.59 -40.77 60.45 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.53 1.144 . . . . 0.0 109.272 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.471 HD12 ' HA ' ' A' ' 55' ' ' ASP . 51.5 mt -60.04 -43.04 91.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.42 1.075 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.433 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 1.4 tm0? -58.83 -20.83 54.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.276 -179.928 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.814 ' HB3' HG21 ' A' ' 65' ' ' VAL . 21.7 mt -77.17 -59.76 2.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.0 109.311 179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.507 HD12 HG13 ' A' ' 70' ' ' ILE . 0.1 OUTLIER -38.38 -31.68 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.348 179.968 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.443 ' N ' ' O ' ' A' ' 60' ' ' LEU . 1.2 mm-40 -54.19 -50.91 65.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 110.319 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.549 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.1 OUTLIER -70.06 -61.74 1.66 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.107 . . . . 0.0 109.315 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.549 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 16.3 mttt 160.02 81.08 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.457 1.098 . . . . 0.0 109.229 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.814 HG21 ' HB3' ' A' ' 60' ' ' LEU . 6.0 t -136.05 102.47 3.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.579 1.174 . . . . 0.0 109.281 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.419 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.1 m-20 -48.51 177.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.284 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.721 ' HB1' ' HB ' ' A' ' 12' ' ' ILE . . . -70.44 -45.59 65.52 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.306 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.492 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.9 t-20 -62.44 -57.19 12.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.279 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.418 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -48.12 -33.39 8.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 0.0 109.317 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.07 HG23 HD22 ' A' ' 57' ' ' LEU . 8.8 mm -72.4 -32.85 43.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.496 1.123 . . . . 0.0 109.259 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.863 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -84.61 -2.92 58.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 0.0 108.327 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.418 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -84.07 -45.09 13.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 109.271 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.663 ' CE ' HD11 ' A' ' 60' ' ' LEU . 7.8 ttmm -54.58 -57.65 10.59 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 0.0 109.32 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.789 HD11 HD11 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -79.54 8.96 0.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 109.293 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.544 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 6.5 t60 38.41 45.6 0.85 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.56 1.162 . . . . 0.0 109.567 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.885 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.43 27.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 0.0 109.338 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 18.5 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.53 1.144 . . . . 0.0 108.34 179.96 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -171.93 64.33 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 0.773 . . . . 0.0 110.346 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.565 HD13 ' CD1' ' A' ' 41' ' ' PHE . 62.1 mt -49.64 -62.57 0.47 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.414 HD22 HG21 ' A' ' 42' ' ' ILE . 7.7 tp -152.66 43.88 0.67 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 109.275 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 5.5 t -89.6 -68.74 0.76 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.435 1.085 . . . . 0.0 108.328 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -57.06 -27.01 61.32 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.395 1.059 . . . . 0.0 109.295 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.432 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -73.03 -49.7 27.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.58 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -65.4 -82.75 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 108.359 179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 1.021 HG23 ' CB ' ' A' ' 67' ' ' ALA . 1.8 m -38.75 -28.91 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.59 -40.83 52.87 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.606 1.192 . . . . 0.0 111.021 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.981 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -77.18 -34.62 56.29 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.482 0.754 . . . . 0.0 109.34 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.564 ' N ' HD12 ' A' ' 11' ' ' LEU . 44.3 mm -50.19 -52.7 13.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.481 1.113 . . . . 0.0 109.315 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 9.1 m-20 -58.05 -33.31 68.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.311 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.76 -25.24 63.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 110.37 -179.955 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 1.143 HD22 HG22 ' A' ' 27' ' ' VAL . 75.1 mt -68.98 -32.11 71.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.283 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.409 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.9 OUTLIER -72.13 -23.25 61.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 1.078 . . . . 0.0 110.248 -179.935 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 41.8 t30 -110.78 -5.22 15.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.505 1.128 . . . . 0.0 109.308 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.855 HD23 HD11 ' A' ' 19' ' ' LEU . 0.8 OUTLIER -57.06 -88.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.444 1.09 . . . . 0.0 109.239 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.953 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -99.09 -47.7 5.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.544 1.152 . . . . 0.0 109.347 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.56 ' O ' ' HB ' ' A' ' 21' ' ' THR . 4.7 t 41.12 24.19 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 110.47 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.658 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 163.78 -42.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 110.412 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.512 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 11.1 mptt -53.79 -29.71 41.56 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 109.288 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.491 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 143.34 110.72 0.76 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.44 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -61.49 -14.68 31.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 0.754 . . . . 0.0 109.263 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.4 m-20 -73.75 -36.2 65.1 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.27 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.425 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.01 -17.12 64.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 109.369 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 1.143 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -65.04 -52.75 49.56 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.517 1.136 . . . . 0.0 109.304 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.548 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.7 OUTLIER -57.78 -19.32 27.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.57 1.169 . . . . 0.0 109.332 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -73.28 -36.16 66.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 109.319 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.626 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -86.49 -29.31 22.85 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 111.008 -179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.502 ' CD1' HG13 ' A' ' 27' ' ' VAL . 63.4 mt -68.66 -33.42 59.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.458 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -74.3 -41.75 60.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.559 1.162 . . . . 0.0 109.958 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.11 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.591 1.182 . . . . 0.0 110.009 -179.966 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.566 ' CD1' ' CE2' ' A' ' 30' ' ' TYR . 2.4 mp -79.05 -49.51 12.56 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.283 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.431 ' C ' ' N ' ' A' ' 37' ' ' LYS . 2.5 t -66.68 -26.39 67.01 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.569 1.168 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.458 ' N ' ' O ' ' A' ' 32' ' ' SER . 13.4 t-20 -43.69 -27.48 0.32 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.56 1.162 . . . . 0.0 109.335 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.431 ' N ' ' C ' ' A' ' 35' ' ' CYS . 19.3 mttt -83.91 49.04 1.54 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.573 1.171 . . . . 0.0 109.314 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.589 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -117.56 -97.92 0.46 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.331 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 38.08 40.88 0.34 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.547 1.154 . . . . 0.0 110.025 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.446 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -152.37 -131.49 1.7 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 111.029 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.565 ' CD1' HD13 ' A' ' 3' ' ' ILE . 2.2 t80 -63.45 -30.88 71.94 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.551 0.795 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.756 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.38 -11.18 10.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.3 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.457 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.32 -59.83 0.61 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.484 1.115 . . . . 0.0 109.305 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 3.5 p -66.47 -26.86 67.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 110.448 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.914 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.05 -39.82 86.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -67.16 -50.54 60.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 108.291 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.406 ' HA ' ' CD1' ' A' ' 50' ' ' LEU . 2.8 m -53.35 -27.32 22.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.38 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.477 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -62.35 -59.52 4.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . . . . . . . . . 5.4 t -43.88 -39.47 1.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.433 1.083 . . . . 0.0 109.317 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.406 ' CD1' ' HA ' ' A' ' 47' ' ' THR . 0.7 OUTLIER -66.09 -44.41 84.48 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.994 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.427 ' N ' ' O ' ' A' ' 48' ' ' LYS . 0.2 OUTLIER -62.21 -37.04 83.81 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.488 ' HD2' HD12 ' A' ' 57' ' ' LEU . 55.6 t80 -75.72 -50.94 13.85 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.468 1.105 . . . . 0.0 110.991 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.471 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 118.26 105.9 2.28 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.525 1.14 . . . . 0.0 110.994 179.913 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.402 HD12 ' H ' ' A' ' 54' ' ' ILE . 0.9 OUTLIER -46.8 -38.53 3.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.538 0.787 . . . . 0.0 109.353 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.59 -35.73 80.45 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 109.394 179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 53' ' ' GLY . 7.2 mttt -61.69 -58.7 7.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.464 1.103 . . . . 0.0 109.303 179.94 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.724 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -41.45 -41.17 1.97 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 109.324 -179.981 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 9.7 mm -70.01 -51.95 35.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.37 179.892 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -46.73 -41.04 14.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.928 HD12 HD11 ' A' ' 70' ' ' ILE . 14.9 mt -61.41 -59.64 4.94 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.482 1.114 . . . . 0.0 109.325 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.553 HD11 HG22 ' A' ' 12' ' ' ILE . 0.1 OUTLIER -48.05 -44.82 12.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.489 1.118 . . . . 0.0 109.367 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -54.28 -38.69 66.16 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.457 1.098 . . . . 0.0 110.291 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.578 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.6 OUTLIER -74.08 -63.76 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 109.343 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.578 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 ttmt 157.48 64.5 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.547 1.155 . . . . 0.0 109.303 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.644 HG21 ' HB3' ' A' ' 60' ' ' LEU . 25.7 t -122.89 115.06 44.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.482 1.114 . . . . 0.0 109.361 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.427 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.8 OUTLIER -49.04 178.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.155 . . . . 0.0 109.32 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 1.021 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -82.62 -35.6 26.87 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -74.07 -50.8 18.0 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.604 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -51.53 -44.89 62.77 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.928 HD11 HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -66.47 -35.35 74.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.916 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.828 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -83.72 5.6 24.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.57 1.168 . . . . 0.0 108.252 -179.948 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.604 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -90.48 -43.45 10.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.702 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -57.14 -58.74 6.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.669 HD13 ' CG ' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -80.35 10.58 0.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.305 -179.933 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.504 ' C ' ' O ' ' A' ' 74' ' ' ILE . 2.3 m-70 32.17 50.13 0.16 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.465 1.103 . . . . 0.0 109.566 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.914 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.79 8.12 21.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.242 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 37.4 t . . . . . 0 C--N 1.325 -0.472 1 CA-C-O 130.44 4.924 . . . . 0.0 108.32 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.032 -0.827 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 78.54 40.15 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.573 0.807 . . . . 0.0 110.278 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.583 HD11 ' CE1' ' A' ' 41' ' ' PHE . 1.0 OUTLIER -60.73 -66.18 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.541 0 O-C-N 124.503 1.127 . . . . 0.0 109.199 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.563 HD22 HD12 ' A' ' 7' ' ' LEU . 0.0 OUTLIER -149.92 48.1 0.93 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.442 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -48.76 -46.41 41.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.452 1.095 . . . . 0.0 108.273 179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.414 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 38.4 t30 -45.2 -24.73 0.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.563 HD12 HD22 ' A' ' 4' ' ' LEU . 5.8 tt -64.35 -72.9 0.13 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.406 ' C ' ' N ' ' A' ' 10' ' ' GLY . 18.3 p -48.86 -56.5 8.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 108.253 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.777 HG22 ' C ' ' A' ' 67' ' ' ALA . 7.1 p -51.25 -18.55 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 110.447 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.406 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -81.62 -36.53 19.48 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.447 1.092 . . . . 0.0 111.01 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.978 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.66 -32.77 23.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 0.749 . . . . 0.0 109.232 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 33.9 mm -58.35 -57.21 11.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.367 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 6.7 m-80 -54.37 -46.26 72.99 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.457 1.098 . . . . 0.0 109.321 179.946 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -70.49 -5.62 30.14 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.538 1.148 . . . . 0.0 110.377 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.767 HD12 HD13 ' A' ' 18' ' ' LEU . 1.0 OUTLIER -90.77 -27.52 18.85 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.499 1.125 . . . . 0.0 109.262 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -60.37 -25.38 65.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.311 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 18.0 t-20 -103.2 -3.84 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.438 1.086 . . . . 0.0 109.251 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.906 HD22 HG23 ' A' ' 27' ' ' VAL . 4.6 tp -50.02 -90.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.9 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -109.54 -55.83 2.38 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.511 1.132 . . . . 0.0 109.287 -179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.46 ' C ' ' O ' ' A' ' 19' ' ' LEU . 8.8 t 34.04 37.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 110.364 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.443 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.69 -40.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 110.352 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.443 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.8 OUTLIER -58.13 -58.54 8.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.744 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 176.48 -30.32 0.08 OUTLIER Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.847 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 89.32 27.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.539 0.788 . . . . 0.0 109.335 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 62.5 m-20 -98.08 -36.33 10.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.587 1.18 . . . . 0.0 109.322 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.666 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.95 -14.38 62.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.563 1.165 . . . . 0.0 109.324 179.957 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.906 HG23 HD22 ' A' ' 18' ' ' LEU . 2.3 p -67.04 -53.09 36.95 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.54 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -65.6 -12.88 57.08 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.25 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -82.98 -37.38 24.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.788 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.0 OUTLIER -86.02 -29.6 23.34 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.488 1.117 . . . . 0.0 111.055 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.754 HD11 HG22 ' A' ' 27' ' ' VAL . 49.4 mt -69.05 -34.41 63.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 0.0 109.343 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 22.1 m -75.87 -34.13 60.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.453 1.095 . . . . 0.0 109.973 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.3 OUTLIER -68.64 -38.2 80.3 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.583 1.177 . . . . 0.0 109.994 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.788 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 9.6 mt -80.43 -44.93 18.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.545 1.153 . . . . 0.0 109.263 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.451 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.5 t -69.96 -25.96 63.88 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.1 . . . . 0.0 108.283 -179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.9 t30 -41.57 -28.86 0.15 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 109.266 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.436 ' N ' ' C ' ' A' ' 35' ' ' CYS . 11.1 pttp -86.17 48.71 1.66 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.52 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -116.2 -104.65 0.4 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.533 1.145 . . . . 0.0 109.269 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 19.4 t 41.34 48.89 3.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.039 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.519 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -159.67 -113.57 0.34 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.549 1.156 . . . . 0.0 111.054 179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.583 ' CE1' HD11 ' A' ' 3' ' ' ILE . 1.7 t80 -77.89 -33.65 51.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 0.782 . . . . 0.0 111.029 179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.798 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.05 -11.18 10.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.466 1.104 . . . . 0.0 109.262 179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.519 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.92 -60.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 109.32 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 2.0 p -65.77 -27.18 68.1 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.491 1.12 . . . . 0.0 110.411 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.902 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.14 -40.28 86.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 2.3 t -67.97 -49.82 59.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 108.283 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.6 m -60.84 -19.78 60.52 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.446 1.091 . . . . 0.0 110.457 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.432 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 11.7 mttp -68.06 -46.36 71.29 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 109.384 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.552 HG22 HD11 ' A' ' 57' ' ' LEU . 4.1 t -59.13 -42.49 86.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.422 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -65.6 -48.65 71.59 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.358 179.917 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.89 -33.21 70.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.544 1.153 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.521 ' CE2' ' HB2' ' A' ' 56' ' ' LYS . 53.8 t80 -76.89 -56.9 4.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.415 1.072 . . . . 0.0 110.99 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.48 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.12 104.24 1.29 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.465 1.103 . . . . 0.0 110.994 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -44.49 -39.1 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.557 0.798 . . . . 0.0 109.301 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -63.18 -40.92 98.91 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.461 1.101 . . . . 0.0 109.358 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.521 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -55.33 -55.77 27.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.552 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -43.26 -46.65 6.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.599 HD13 ' HB1' ' A' ' 24' ' ' ALA . 7.7 mt -65.48 -38.66 82.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.593 1.183 . . . . 0.0 109.354 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -60.09 -41.45 92.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.592 1.182 . . . . 0.0 110.261 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 1.063 HD12 ' CD1' ' A' ' 70' ' ' ILE . 5.8 mt -61.42 -57.28 12.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.358 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.433 HD11 ' CG2' ' A' ' 12' ' ' ILE . 0.0 OUTLIER -52.91 -43.82 47.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -53.31 -40.1 64.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.148 . . . . 0.0 110.3 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.563 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 3.1 t0 -73.74 -64.48 0.99 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 109.277 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.594 ' CG ' ' O ' ' A' ' 64' ' ' LYS . 0.3 OUTLIER 159.45 58.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.53 1.144 . . . . 0.0 109.318 179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.647 HG21 ' HB3' ' A' ' 60' ' ' LEU . 21.5 t -117.36 111.4 34.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.28 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.538 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.1 m-20 -48.5 178.91 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.165 . . . . 0.0 109.287 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.777 ' C ' HG22 ' A' ' 9' ' ' THR . . . -77.11 -30.54 55.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.14 . . . . 0.0 109.333 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.603 ' OD1' HG21 ' A' ' 9' ' ' THR . 1.0 OUTLIER -80.1 -52.03 8.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.484 1.115 . . . . 0.0 109.295 179.944 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.1 -29.25 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 0.0 109.283 -179.922 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.063 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -81.5 -50.98 15.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 0.0 109.343 179.973 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.802 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.9 t -54.01 -54.62 36.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.57 1.169 . . . . 0.0 108.321 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.404 ' O ' ' N ' ' A' ' 75' ' ' HIS . . . -50.48 -41.72 53.57 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.766 ' HG3' HD13 ' A' ' 74' ' ' ILE . 0.0 OUTLIER -45.9 -52.96 10.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.433 1.083 . . . . 0.0 109.248 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.766 HD13 ' HG3' ' A' ' 73' ' ' LYS . 0.0 OUTLIER -90.91 23.4 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.523 1.139 . . . . 0.0 109.231 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.582 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 11.9 t-160 40.18 38.48 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.595 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.902 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -81.12 3.31 23.9 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.266 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.572 ' O ' HD11 ' A' ' 45' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.512 1.132 . . . . 0.0 108.246 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.543 ' O ' ' CB ' ' A' ' 4' ' ' LEU . . . . . . . . 0 CA--C 1.53 1.021 0 N-CA-C 111.06 -0.816 . . . . 0.0 111.06 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.449 ' O ' ' C ' ' A' ' 3' ' ' ILE . 29.4 mt-10 -39.41 -75.35 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 0.801 . . . . 0.0 110.306 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.449 ' C ' ' O ' ' A' ' 2' ' ' GLU . 8.9 mm -36.56 -34.7 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.543 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 0.2 OUTLIER -60.78 -64.06 1.08 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.47 1.106 . . . . 0.0 109.267 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 7' ' ' LEU . 0.0 OUTLIER -162.98 -40.91 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 108.276 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.621 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 1.5 t-20 -36.63 -33.37 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.435 1.084 . . . . 0.0 109.326 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.467 ' N ' ' O ' ' A' ' 5' ' ' CYS . 3.0 tm? -50.88 -73.61 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.281 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.533 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -87.74 -70.88 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 108.292 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.719 HG23 ' HB3' ' A' ' 67' ' ' ALA . 2.2 m -38.58 -29.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.555 1.159 . . . . 0.0 110.416 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.621 ' HA3' ' O ' ' A' ' 6' ' ' ASN . . . -76.52 -44.38 16.58 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.471 1.107 . . . . 0.0 111.037 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.985 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -71.31 -32.53 68.71 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.413 0.714 . . . . 0.0 109.309 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.574 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -55.99 -57.3 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.156 . . . . 0.0 109.275 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -52.65 -32.06 40.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.506 1.129 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.477 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.37 -31.44 69.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.427 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.843 HD21 HD13 ' A' ' 11' ' ' LEU . 13.9 mt -66.56 -24.42 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 109.351 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -63.69 -30.41 71.52 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.106 . . . . 0.0 110.294 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.419 ' O ' ' C ' ' A' ' 18' ' ' LEU . 8.1 t-20 -111.78 -23.62 10.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 109.289 -179.923 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.086 HD23 HD11 ' A' ' 19' ' ' LEU . 5.5 tp -39.02 -82.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.086 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -102.68 -35.82 8.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.562 1.164 . . . . 0.0 109.309 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.527 ' O ' ' CB ' ' A' ' 21' ' ' THR . 7.0 t 44.79 48.69 9.0 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.407 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.527 ' CB ' ' O ' ' A' ' 20' ' ' THR . 1.7 m 84.13 113.79 0.05 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.363 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mttp 174.53 -66.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 1.142 . . . . 0.0 109.345 179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -134.76 -44.81 0.11 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.481 1.113 . . . . 0.0 110.998 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.11 -0.96 2.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 0.732 . . . . 0.0 109.304 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 39.6 m-20 -80.9 -35.06 32.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.345 179.923 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.544 ' O ' ' CD ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -68.31 -14.42 62.98 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.521 1.138 . . . . 0.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.809 ' O ' HD12 ' A' ' 31' ' ' ILE . 0.4 OUTLIER -70.12 -53.96 21.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.564 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -70.71 -18.03 62.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.474 1.109 . . . . 0.0 109.313 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -79.21 -33.61 43.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.514 ' O ' HD23 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -90.7 -29.43 17.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 111.012 179.922 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.809 HD12 ' O ' ' A' ' 27' ' ' VAL . 3.6 mt -67.79 -31.81 53.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.431 1.082 . . . . 0.0 109.226 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.455 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.04 -51.61 17.5 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 109.989 -179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 23.2 t -59.73 -31.44 69.62 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.461 1.1 . . . . 0.0 110.013 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.514 HD23 ' O ' ' A' ' 30' ' ' TYR . 3.1 mm? -79.11 -47.97 15.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.141 . . . . 0.0 109.342 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.45 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 1.2 t -74.26 -4.21 34.74 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.405 1.065 . . . . 0.0 108.325 179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.455 ' N ' ' O ' ' A' ' 32' ' ' SER . 39.7 t30 -72.28 54.35 0.3 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.494 1.122 . . . . 0.0 109.34 179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -179.79 40.04 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 109.347 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.603 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -104.37 -95.56 0.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.507 1.129 . . . . 0.0 109.313 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.422 ' C ' ' O ' ' A' ' 38' ' ' ALA . 0.3 OUTLIER 37.52 42.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 110.026 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.431 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.27 -128.85 1.32 Allowed Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.496 1.122 . . . . 0.0 110.994 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.467 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.3 t80 -65.81 -29.99 70.55 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.477 0.751 . . . . 0.0 111.01 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.757 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -88.98 -11.4 10.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.326 180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.465 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -35.96 -62.19 0.44 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.46 1.1 . . . . 0.0 109.253 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.527 HG23 HD23 ' A' ' 45' ' ' LEU . 1.2 t -65.01 -25.92 68.06 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 110.405 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.757 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.5 OUTLIER -68.1 -39.66 82.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 109.322 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.406 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 5.0 t -67.47 -59.44 3.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 108.288 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 40.8 m -54.55 -19.12 5.28 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.437 ' NZ ' ' OD2' ' A' ' 51' ' ' ASP . 0.0 OUTLIER -66.91 -54.12 25.26 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 0.0 109.309 179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.594 HG13 HD13 ' A' ' 57' ' ' LEU . 5.8 t -54.45 -44.61 68.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.476 1.11 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.445 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -61.76 -49.1 77.77 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.507 1.129 . . . . 0.0 109.275 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.437 ' OD2' ' NZ ' ' A' ' 48' ' ' LYS . 37.4 t0 -56.44 -35.69 68.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.435 1.084 . . . . 0.0 109.285 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.531 ' CZ ' ' HE3' ' A' ' 73' ' ' LYS . 49.7 t80 -78.97 -56.94 4.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.467 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 128.71 106.56 1.28 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.537 1.148 . . . . 0.0 110.966 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.59 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.75 -39.01 4.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.502 0.766 . . . . 0.0 109.327 179.968 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -65.73 -36.32 83.27 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.7 mmtt -61.63 -54.89 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.261 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.732 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.64 -41.93 10.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 109.37 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.455 HD11 HG21 ' A' ' 27' ' ' VAL . 39.5 mm -70.96 -34.83 57.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 109.321 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.459 ' N ' ' O ' ' A' ' 56' ' ' LYS . 27.3 mt-30 -63.04 -36.28 83.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 110.361 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.738 ' HB3' HG21 ' A' ' 65' ' ' VAL . 7.0 mt -65.24 -59.36 4.15 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.11 -42.86 6.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.513 1.133 . . . . 0.0 109.352 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -51.73 -40.03 59.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.544 1.152 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.552 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.3 t70 -76.34 -64.55 1.08 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.372 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 159.81 68.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 0.0 109.282 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.738 HG21 ' HB3' ' A' ' 60' ' ' LEU . 19.4 t -125.63 108.73 20.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.521 1.138 . . . . 0.0 109.296 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.439 ' O ' ' O ' ' A' ' 65' ' ' VAL . 1.0 OUTLIER -50.16 -178.26 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.545 1.153 . . . . 0.0 109.288 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.719 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -77.16 -38.63 51.42 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 109.229 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -76.35 -38.94 55.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -61.11 -34.24 74.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.424 1.077 . . . . 0.0 109.285 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.736 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -81.61 -50.1 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.511 1.132 . . . . 0.0 109.31 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.743 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.4 OUTLIER -58.95 -24.96 63.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 108.347 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -73.56 -40.01 64.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.402 1.063 . . . . 0.0 109.295 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.531 ' HE3' ' CZ ' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -51.25 -72.86 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.5 1.125 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.46 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -56.85 -10.31 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.588 ' CD2' ' O ' ' A' ' 75' ' ' HIS . 17.0 t60 66.97 70.61 0.38 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.12 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.743 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -101.98 -89.65 0.36 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.498 1.124 . . . . 0.0 109.279 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 11.9 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.472 1.107 . . . . 0.0 108.241 -179.962 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.994 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -171.16 32.62 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 0.745 . . . . 0.0 110.244 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.712 ' CD1' ' CE1' ' A' ' 41' ' ' PHE . 14.6 mt -76.06 -63.5 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.127 . . . . 0.0 109.32 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.788 HD23 HD22 ' A' ' 7' ' ' LEU . 1.5 tp -151.4 36.94 0.59 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 109.267 -179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.457 ' C ' ' N ' ' A' ' 7' ' ' LEU . 2.2 m -70.72 -72.78 0.19 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 108.267 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.408 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 2.2 t30 -40.13 -28.32 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.788 HD22 HD23 ' A' ' 4' ' ' LEU . 0.5 OUTLIER -65.63 -70.61 0.23 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 25.0 p -51.25 -56.42 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.482 1.114 . . . . 0.0 108.336 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.639 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 50.2 p -54.11 -18.65 3.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.571 1.17 . . . . 0.0 110.389 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -84.84 -38.1 9.71 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.517 1.136 . . . . 0.0 110.992 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.945 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -84.2 -19.74 33.51 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 0.768 . . . . 0.0 109.241 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.749 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.5 mm -70.61 -57.6 7.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.516 1.135 . . . . 0.0 109.253 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 10.6 m-20 -58.34 -37.67 75.62 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.156 . . . . 0.0 109.313 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.438 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -75.61 -14.66 60.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.385 179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 1.032 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.0 mp -84.43 -22.31 30.43 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.608 1.193 . . . . 0.0 109.311 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.45 -20.0 41.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.124 . . . . 0.0 110.317 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -110.52 -1.35 17.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.295 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.863 HD13 HD12 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -53.03 -90.65 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.959 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -102.05 -48.7 4.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.308 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.562 ' O ' ' HB ' ' A' ' 21' ' ' THR . 1.9 t 39.79 25.71 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 110.351 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.672 HG22 ' O ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER 162.7 -41.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 110.4 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.478 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -54.67 -31.42 57.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.422 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 145.95 112.16 0.74 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.949 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . . . . . . . . . . . -62.83 -13.42 33.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.459 0.74 . . . . 0.0 109.317 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.453 ' O ' ' CG ' ' A' ' 28' ' ' LYS . 2.7 m-20 -75.9 -32.22 59.56 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.484 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.4 OUTLIER -70.07 -18.71 63.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.289 -179.96 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.846 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -63.82 -53.99 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 109.23 -179.934 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.571 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 13.5 pttt -55.53 -24.53 32.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.33 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -66.77 -36.52 82.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.557 1.161 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 1.032 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -86.79 -27.63 23.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.57 HD12 HG13 ' A' ' 27' ' ' VAL . 64.6 mt -71.75 -26.99 26.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.457 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.84 -46.96 50.16 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.515 1.135 . . . . 0.0 109.99 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -60.27 -33.76 72.77 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.141 . . . . 0.0 110.071 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.585 HD12 ' CE1' ' A' ' 30' ' ' TYR . 8.6 mt -80.28 -46.06 16.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.108 . . . . 0.0 109.271 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.428 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.0 t -74.35 -4.28 35.38 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.561 1.163 . . . . 0.0 108.272 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.457 ' N ' ' O ' ' A' ' 32' ' ' SER . 24.6 t-20 -71.23 53.87 0.19 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 tptt -174.37 39.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.206 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -113.4 -97.41 0.44 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.531 1.144 . . . . 0.0 109.276 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 40.67 45.76 2.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 110.069 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.521 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -153.51 -117.88 0.68 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.461 1.101 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.712 ' CE1' ' CD1' ' A' ' 3' ' ' ILE . 1.9 t80 -74.17 -33.75 63.57 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.464 0.744 . . . . 0.0 110.98 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.785 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -87.36 -11.13 10.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.472 1.108 . . . . 0.0 109.308 179.965 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.521 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.63 -60.36 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.355 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 19.9 p -65.88 -27.03 67.91 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.407 1.067 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.785 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -67.05 -40.17 87.05 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.559 1.162 . . . . 0.0 109.335 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.0 t -68.87 -54.63 14.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.567 1.167 . . . . 0.0 108.414 179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 15.0 m -57.07 -21.57 32.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.468 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 2.6 mmtt -63.06 -56.34 17.77 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 1.106 . . . . 0.0 109.382 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.694 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -51.25 -44.3 30.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.63 1.206 . . . . 0.0 109.298 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.408 HD23 HG12 ' A' ' 49' ' ' VAL . 0.8 OUTLIER -60.75 -46.66 89.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 2.6 t70 -61.6 -29.99 70.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.465 1.103 . . . . 0.0 109.261 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.594 ' HD2' HD12 ' A' ' 57' ' ' LEU . 67.5 t80 -81.18 -55.51 4.7 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.45 1.094 . . . . 0.0 110.97 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 129.23 104.11 1.12 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.504 1.128 . . . . 0.0 111.005 -179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.497 HG22 ' CG1' ' A' ' 27' ' ' VAL . 0.8 OUTLIER -47.91 -40.88 8.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 0.744 . . . . 0.0 109.239 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -66.13 -33.42 75.75 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 59' ' ' GLN . 9.1 mmpt? -62.6 -55.28 28.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.271 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.047 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.45 -41.72 9.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.53 1.144 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.714 HD11 HG11 ' A' ' 27' ' ' VAL . 4.4 mt -68.75 -37.65 77.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -61.21 -44.17 97.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 110.305 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.873 HD11 ' HE3' ' A' ' 73' ' ' LYS . 7.6 mt -56.68 -50.9 70.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 109.356 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.41 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -52.07 -48.94 41.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.41 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -51.48 -38.07 52.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.438 1.086 . . . . 0.0 110.345 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.527 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.2 t70 -70.14 -65.17 0.76 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.28 44.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.314 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.605 HG21 ' HB3' ' A' ' 60' ' ' LEU . 23.1 t -109.17 112.07 38.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 0.0 109.252 -179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.548 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 2.6 m-20 -49.51 179.34 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.455 1.097 . . . . 0.0 109.254 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.639 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -77.95 -23.41 48.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.105 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.415 ' O ' ' N ' ' A' ' 71' ' ' CYS . 0.6 OUTLIER -84.35 -59.14 2.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.556 1.16 . . . . 0.0 109.341 179.928 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.75 -30.76 4.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.157 . . . . 0.0 109.347 179.926 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.047 HG23 HD23 ' A' ' 57' ' ' LEU . 0.4 OUTLIER -77.75 -39.51 26.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.116 . . . . 0.0 109.343 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.83 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.8 t -71.51 -67.94 0.49 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 108.25 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.464 ' C ' ' O ' ' A' ' 71' ' ' CYS . . . -35.64 -42.11 0.23 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 0.0 109.273 179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.873 ' HE3' HD11 ' A' ' 60' ' ' LEU . 1.0 OUTLIER -45.16 -66.76 0.35 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.48 1.112 . . . . 0.0 109.255 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.772 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -78.45 16.38 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.741 ' O ' HD13 ' A' ' 45' ' ' LEU . 18.0 t-160 48.18 34.37 4.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.156 . . . . 0.0 109.603 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.83 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -76.38 -1.6 27.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 109.324 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.522 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.5 1 CA-C-O 130.496 4.951 . . . . 0.0 108.325 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.478 ' C ' HD12 ' A' ' 3' ' ' ILE . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 13.5 tt0 -99.99 58.72 1.02 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.445 0.732 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.739 HD12 ' N ' ' A' ' 3' ' ' ILE . 3.1 mp -87.53 -40.48 13.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 109.285 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.47 55.43 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 7.1 m -49.65 -39.11 35.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.516 1.135 . . . . 0.0 108.387 179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.443 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 13.7 t-20 -44.25 -26.99 0.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 109.241 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -70.81 -59.35 2.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.338 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.579 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -66.06 -77.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.577 1.173 . . . . 0.0 108.324 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.495 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 75.5 p -38.77 -27.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.1 . . . . 0.0 110.395 179.932 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.486 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -72.76 -41.22 50.7 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.478 1.111 . . . . 0.0 111.017 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.964 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -79.19 -36.84 39.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 0.706 . . . . 0.0 109.254 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.609 HG21 ' HA ' ' A' ' 67' ' ' ALA . 37.9 mm -51.61 -52.57 20.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 24.9 m-20 -53.55 -33.09 53.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 0.0 109.38 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.542 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.6 OUTLIER -69.3 -34.74 75.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 110.388 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.94 HD22 ' CG2' ' A' ' 27' ' ' VAL . 18.6 mt -63.26 -22.47 66.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.145 . . . . 0.0 109.273 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.479 ' O ' HG21 ' A' ' 20' ' ' THR . 1.4 mt-10 -70.08 -26.86 64.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.544 1.152 . . . . 0.0 110.297 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 5.6 t-20 -115.25 -11.25 11.99 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.435 1.084 . . . . 0.0 109.316 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.042 HD23 HD13 ' A' ' 19' ' ' LEU . 1.7 tp -56.43 -89.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.042 HD13 HD23 ' A' ' 18' ' ' LEU . 0.6 OUTLIER -108.1 -57.87 2.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 109.292 -179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.689 ' O ' HG22 ' A' ' 21' ' ' THR . 1.3 t 36.4 91.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.542 1.151 . . . . 0.0 110.376 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.689 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 88.96 -21.43 0.14 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.401 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.494 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -60.06 -61.84 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.266 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.623 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.64 -41.86 0.02 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.464 1.102 . . . . 0.0 111.037 -179.928 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.623 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 79.45 15.41 0.95 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.464 0.744 . . . . 0.0 109.278 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -102.48 -43.43 5.65 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.12 . . . . 0.0 109.31 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.644 ' HB3' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -69.37 -13.64 62.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.4 1.062 . . . . 0.0 109.312 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 1.024 HG23 HD22 ' A' ' 18' ' ' LEU . 4.7 p -73.09 -52.44 22.06 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.507 ' N ' HG13 ' A' ' 27' ' ' VAL . 8.1 pttt -64.21 -15.04 59.18 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.294 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.0 t0 -79.41 -36.05 39.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.96 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.3 OUTLIER -86.4 -33.34 20.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 110.945 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.733 ' CD1' HG22 ' A' ' 27' ' ' VAL . 2.9 mt -64.27 -32.87 59.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.158 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 36' ' ' ASN . 15.3 m -75.52 -35.52 60.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 0.0 110.014 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.411 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.68 -37.25 84.37 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.569 1.168 . . . . 0.0 109.971 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.96 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.9 mt -80.86 -49.33 11.19 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.441 1.088 . . . . 0.0 109.288 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.443 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.5 t -66.03 -26.58 67.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 108.268 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.466 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.6 t30 -40.26 -29.8 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.633 1.208 . . . . 0.0 109.311 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.435 ' N ' ' C ' ' A' ' 35' ' ' CYS . 2.2 tttt -86.58 48.02 1.57 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.407 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -118.7 -103.44 0.41 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 38' ' ' ALA . 1.2 m 38.5 57.03 1.79 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 110.015 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.733 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -167.76 -106.48 0.19 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.466 1.104 . . . . 0.0 111.017 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.474 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.2 t80 -80.63 -43.06 21.09 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.454 0.738 . . . . 0.0 110.948 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.83 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -83.38 -8.38 11.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.317 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.733 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.54 -61.69 0.59 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.235 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.416 ' O ' HG22 ' A' ' 47' ' ' THR . 27.1 p -64.51 -25.65 68.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.57 1.169 . . . . 0.0 110.468 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.83 ' HB2' HG22 ' A' ' 42' ' ' ILE . 1.1 mt -68.55 -40.95 80.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 3.2 t -65.87 -48.66 70.82 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 108.252 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . 0.416 HG22 ' O ' ' A' ' 44' ' ' THR . 0.6 OUTLIER -61.27 -19.68 61.99 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.365 -179.934 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 9.6 mmtt -66.49 -46.97 74.53 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.734 HG22 HD11 ' A' ' 57' ' ' LEU . 2.2 t -59.9 -47.84 90.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.1 . . . . 0.0 109.236 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.508 HD23 HG12 ' A' ' 49' ' ' VAL . 0.5 OUTLIER -59.08 -48.28 82.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.959 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -60.52 -36.16 77.71 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.562 ' CE1' ' HD2' ' A' ' 73' ' ' LYS . 63.6 t80 -73.21 -52.72 13.04 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.455 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 122.97 104.47 1.73 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.482 1.114 . . . . 0.0 110.947 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -45.82 -38.84 2.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.544 0.79 . . . . 0.0 109.359 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -64.67 -39.57 93.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.274 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 53' ' ' GLY . 5.9 mmmt -58.28 -54.12 50.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.281 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.734 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.59 -42.92 11.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 36.0 mt -69.31 -35.21 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.0 OUTLIER -62.57 -43.5 98.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.473 1.108 . . . . 0.0 110.263 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.714 HD12 ' CD1' ' A' ' 70' ' ' ILE . 9.7 mt -59.16 -54.79 42.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.444 1.09 . . . . 0.0 109.289 -179.935 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -50.35 -46.96 26.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.479 1.112 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -51.98 -39.27 59.09 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.544 1.152 . . . . 0.0 110.34 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.51 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.7 t70 -69.81 -66.2 0.62 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.7 mtmt 163.41 43.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.357 -179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.629 HG21 ' HB3' ' A' ' 60' ' ' LEU . 14.5 t -106.53 107.78 23.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 109.352 179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.7 m-20 -50.9 -178.03 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.319 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.609 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -76.78 -31.83 57.27 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.548 1.155 . . . . 0.0 109.31 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -79.74 -49.5 11.96 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.534 1.146 . . . . 0.0 109.329 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.433 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.99 -36.38 60.27 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.734 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -74.69 -45.91 43.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 109.303 179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.789 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.7 OUTLIER -63.79 -13.49 44.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.484 1.115 . . . . 0.0 108.278 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.433 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -80.34 -43.17 21.64 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.562 ' HD2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -50.43 -70.29 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.318 179.931 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -60.15 -8.51 1.54 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.427 ' H ' ' C ' ' A' ' 73' ' ' LYS . 0.9 OUTLIER 68.62 94.47 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 109.572 -180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.789 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -153.24 22.79 0.55 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 1.099 . . . . 0.0 109.312 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 1.8 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 108.322 -179.986 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.558 ' O ' ' CB ' ' A' ' 2' ' ' GLU . . . . . . . . 0 CA--C 1.53 1.031 0 N-CA-C 111.033 -0.827 . . . . 0.0 111.033 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.558 ' CB ' ' O ' ' A' ' 1' ' ' GLY . 10.4 tt0 90.3 -7.76 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 0.77 . . . . 0.0 110.314 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.656 ' H ' HD12 ' A' ' 3' ' ' ILE . 3.4 mp -61.0 -37.88 78.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.456 1.097 . . . . 0.0 109.28 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 176.32 64.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.516 1.135 . . . . 0.0 109.261 179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.8 m -67.88 -32.83 73.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.142 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.466 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 0.7 OUTLIER -55.05 -19.45 7.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 109.337 179.938 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.625 ' C ' HD13 ' A' ' 7' ' ' LEU . 2.3 tm? -69.14 -57.65 5.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 0.0 109.302 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.55 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.4 -76.59 0.16 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 0.0 108.329 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.975 HG23 ' CB ' ' A' ' 67' ' ' ALA . 17.9 m -36.44 -30.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.545 1.153 . . . . 0.0 110.404 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.497 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -68.45 -46.17 64.47 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.97 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -76.08 -28.39 57.55 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.459 0.741 . . . . 0.0 109.307 179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.616 ' N ' HD12 ' A' ' 11' ' ' LEU . 29.5 mm -63.32 -59.14 4.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.407 1.067 . . . . 0.0 109.34 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 12.5 m-20 -52.94 -40.85 63.94 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.103 . . . . 0.0 109.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.18 -16.93 62.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.509 1.131 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 1.034 HD21 HD11 ' A' ' 31' ' ' ILE . 0.6 OUTLIER -80.52 -21.99 41.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.263 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -61.96 -24.84 67.25 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.522 1.139 . . . . 0.0 110.36 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.406 ' O ' ' C ' ' A' ' 18' ' ' LEU . 33.7 t-20 -105.85 -21.05 13.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.335 179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.132 HD23 HD11 ' A' ' 19' ' ' LEU . 5.2 tp -40.18 -83.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.211 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.132 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -113.83 -53.46 2.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.445 1.091 . . . . 0.0 109.258 -179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.725 ' O ' HG22 ' A' ' 21' ' ' THR . 8.7 t 32.53 103.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.447 1.092 . . . . 0.0 110.399 -179.923 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.725 HG22 ' O ' ' A' ' 20' ' ' THR . 0.7 OUTLIER 87.33 -6.49 0.64 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.528 1.142 . . . . 0.0 110.437 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.528 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.1 OUTLIER -78.95 -74.71 0.27 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.454 1.096 . . . . 0.0 109.301 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.73 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -161.38 -39.37 0.02 OUTLIER Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.73 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 88.42 13.2 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.424 0.72 . . . . 0.0 109.308 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.1 m-20 -88.7 -46.21 9.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.547 1.154 . . . . 0.0 109.33 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.563 ' HG3' HD21 ' A' ' 19' ' ' LEU . 0.1 OUTLIER -64.37 -13.88 53.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.501 1.126 . . . . 0.0 109.287 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.899 HG21 HD11 ' A' ' 58' ' ' ILE . 0.3 OUTLIER -65.31 -53.95 34.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.082 . . . . 0.0 109.287 -179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.565 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 27.1 pttt -63.8 -16.19 60.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.297 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.7 t0 -78.24 -32.78 49.91 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.503 ' CD1' HD11 ' A' ' 15' ' ' LEU . 0.9 OUTLIER -92.64 -33.88 14.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.004 -179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 1.034 HD11 HD21 ' A' ' 15' ' ' LEU . 2.4 mt -66.37 -25.11 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.586 1.179 . . . . 0.0 109.284 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.407 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -69.0 -46.82 67.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.512 1.133 . . . . 0.0 109.985 -179.965 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -56.96 -51.79 67.78 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 110.031 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.497 HD23 ' HA ' ' A' ' 34' ' ' LEU . 11.0 mt -64.96 -48.38 74.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 109.304 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.41 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 32.1 t -59.64 -24.57 63.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.43 1.081 . . . . 0.0 108.31 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 32' ' ' SER . 19.3 t-20 -81.44 51.12 1.58 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.591 1.182 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.5 mttt -170.26 40.39 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.581 1.175 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -129.54 -89.1 0.5 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.441 1.088 . . . . 0.0 109.273 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 40.06 49.71 2.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.584 1.177 . . . . 0.0 110.014 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.603 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -145.29 -119.8 1.29 Allowed Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.493 1.121 . . . . 0.0 110.978 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.448 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.85 -36.35 56.86 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.558 0.799 . . . . 0.0 111.004 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.814 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.31 -10.09 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.603 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -35.99 -62.27 0.44 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 13.8 m -64.22 -26.96 68.74 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.565 1.166 . . . . 0.0 110.377 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.025 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.9 OUTLIER -67.67 -42.49 82.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.448 1.093 . . . . 0.0 109.279 -179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.8 t -68.24 -49.78 58.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 2.8 m -54.87 -28.95 54.09 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.484 1.115 . . . . 0.0 110.367 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.637 ' HB3' HG22 ' A' ' 74' ' ' ILE . 0.9 OUTLIER -60.42 -57.62 11.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 109.246 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.753 HG13 HD13 ' A' ' 57' ' ' LEU . 3.7 t -45.97 -41.05 3.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.559 1.162 . . . . 0.0 109.31 -180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.2 mt -63.98 -59.83 4.01 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.511 1.132 . . . . 0.0 109.273 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -48.18 -34.41 9.99 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.55 1.156 . . . . 0.0 109.322 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.61 ' HD2' HD12 ' A' ' 57' ' ' LEU . 59.0 t80 -78.46 -57.6 3.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 111.069 179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.457 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.13 105.4 1.35 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.96 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -47.1 -38.87 4.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.511 0.771 . . . . 0.0 109.288 179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -59.98 -36.42 77.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 1.084 . . . . 0.0 109.288 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.46 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 18.5 mmtt -65.12 -60.45 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.101 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -40.7 -38.87 0.97 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.32 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.899 HD11 HG21 ' A' ' 27' ' ' VAL . 8.4 mt -70.1 -68.35 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.387 1.054 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.401 ' C ' ' O ' ' A' ' 58' ' ' ILE . 2.0 tt0 -39.04 -41.28 0.77 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.925 HD12 HD11 ' A' ' 70' ' ' ILE . 5.5 mt -55.29 -52.97 61.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.432 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.22 -48.4 13.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.243 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.432 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -54.65 -36.12 64.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.471 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 2.5 t70 -69.64 -67.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.416 1.073 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.471 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 170.69 40.4 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.585 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.2 t -117.95 94.46 3.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.375 179.919 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.3 OUTLIER -49.12 179.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 109.32 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.975 ' CB ' HG23 ' A' ' 9' ' ' THR . . . -65.97 -44.08 86.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -74.2 -41.16 61.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -58.52 -39.52 80.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.167 . . . . 0.0 109.238 -179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.101 HG23 HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.55 -50.49 23.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.329 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.477 ' N ' ' CG2' ' A' ' 70' ' ' ILE . 0.5 OUTLIER -58.21 -17.14 16.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 108.241 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -82.16 -35.48 28.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.261 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.593 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 8.9 tmtm? -55.25 -52.01 64.78 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.667 HD13 ' N ' ' A' ' 74' ' ' ILE . 0.0 OUTLIER -75.79 2.99 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.561 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 42.0 t60 63.46 23.65 13.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 0.0 109.55 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 1.025 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -76.78 -128.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.246 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.411 ' C ' ' N ' ' A' ' 1' ' ' GLY . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.315 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.024 -0.831 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -172.11 57.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 0.765 . . . . 0.0 110.339 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.7 mm -53.68 -62.72 0.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.496 ' CD2' HD22 ' A' ' 7' ' ' LEU . 3.9 tp -155.22 43.7 0.46 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 1.7 t -79.35 -57.11 3.87 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 108.234 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -44.26 -30.3 0.78 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 109.306 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.496 HD22 ' CD2' ' A' ' 4' ' ' LEU . 0.4 OUTLIER -68.53 -67.65 0.45 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.417 1.073 . . . . 0.0 109.282 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.557 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER -54.78 -76.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 0.0 108.272 -179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.463 HG22 ' HA ' ' A' ' 68' ' ' ASN . 71.2 p -41.01 -25.0 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 110.406 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.474 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -76.29 -39.25 31.84 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.536 1.147 . . . . 0.0 111.02 179.915 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.951 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.29 -39.81 38.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 0.766 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.757 HG21 ' HA ' ' A' ' 67' ' ' ALA . 48.6 mm -50.59 -54.0 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -55.25 -33.14 62.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.545 1.153 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.522 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -69.22 -30.81 69.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 110.406 -179.988 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.718 HD11 HD11 ' A' ' 11' ' ' LEU . 28.1 mt -65.98 -26.34 67.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.424 1.078 . . . . 0.0 109.304 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -61.73 -30.45 70.78 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 110.32 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . 0.479 ' O ' ' C ' ' A' ' 18' ' ' LEU . 46.9 t30 -112.42 -25.63 9.11 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.455 1.097 . . . . 0.0 109.366 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.08 HD23 HD11 ' A' ' 19' ' ' LEU . 5.1 tp -34.76 -81.59 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.928 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.08 HD11 HD23 ' A' ' 18' ' ' LEU . 0.1 OUTLIER -102.81 -35.78 8.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.599 1.187 . . . . 0.0 109.353 179.983 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.524 ' O ' ' CB ' ' A' ' 21' ' ' THR . 6.4 t 41.93 52.63 4.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.438 1.086 . . . . 0.0 110.395 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.524 ' CB ' ' O ' ' A' ' 20' ' ' THR . 2.0 m 83.79 114.69 0.05 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 0.0 110.394 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.0 mttt 171.71 -69.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.62 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -135.3 -45.75 0.1 OUTLIER Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.563 1.164 . . . . 0.0 110.979 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.62 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 78.38 -0.81 2.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 0.737 . . . . 0.0 109.286 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 7.7 m-20 -82.41 -30.92 29.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.09 . . . . 0.0 109.322 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.588 ' HE2' HD11 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -71.39 -13.53 61.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.555 1.16 . . . . 0.0 109.269 -179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.86 HG11 HD11 ' A' ' 58' ' ' ILE . 0.4 OUTLIER -72.79 -53.82 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.337 179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.839 ' HG2' HD13 ' A' ' 54' ' ' ILE . 0.0 OUTLIER -69.74 -18.64 63.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 109.288 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -76.87 -32.18 57.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.393 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.43 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.6 OUTLIER -93.57 -30.08 15.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.454 1.097 . . . . 0.0 110.987 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.771 HD13 ' CG2' ' A' ' 54' ' ' ILE . 4.1 mt -67.5 -27.14 37.51 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.462 1.101 . . . . 0.0 109.263 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.5 OUTLIER -69.63 -53.01 20.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.96 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -51.98 -51.54 56.5 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.551 1.157 . . . . 0.0 109.969 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -65.07 -48.42 73.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 109.33 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.402 ' CB ' ' O ' ' A' ' 31' ' ' ILE . 44.2 t -59.11 -23.4 62.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 1.099 . . . . 0.0 108.27 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 59.6 t-20 -82.97 51.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.247 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 tttt -165.6 49.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.58 1.175 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -126.31 -87.68 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 0.0 109.398 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 48.4 m 43.21 49.8 5.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.515 1.135 . . . . 0.0 110.006 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.477 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -159.1 -149.4 5.51 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.019 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.494 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 2.6 t80 -54.75 -25.31 26.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 0.764 . . . . 0.0 110.995 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.787 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -89.8 -12.33 9.79 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.477 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -36.19 -59.25 0.63 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.277 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 98.1 m -66.39 -26.13 67.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 110.381 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.787 ' HB2' HG22 ' A' ' 42' ' ' ILE . 0.6 OUTLIER -69.55 -44.08 71.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.574 1.171 . . . . 0.0 109.274 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 1.0 OUTLIER -65.99 -47.71 73.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.569 1.168 . . . . 0.0 108.318 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -66.37 -16.78 64.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 110.415 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.425 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 5.1 mttt -67.39 -44.29 79.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.46 1.1 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.551 HG22 HD11 ' A' ' 57' ' ' LEU . 2.4 t -63.3 -47.83 90.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 109.317 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.447 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.52 -48.84 79.49 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -61.01 -38.77 87.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.332 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.67 ' HD2' HD12 ' A' ' 57' ' ' LEU . 66.7 t80 -68.63 -51.16 45.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.128 . . . . 0.0 110.95 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.458 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.67 102.98 1.89 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.472 1.107 . . . . 0.0 111.002 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.839 HD13 ' HG2' ' A' ' 28' ' ' LYS . 0.8 OUTLIER -46.87 -38.19 3.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.518 0.775 . . . . 0.0 109.269 -179.95 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.628 ' HA ' HD12 ' A' ' 58' ' ' ILE . 6.8 m-20 -60.5 -37.33 80.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 0.0 109.342 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.458 ' N ' ' O ' ' A' ' 53' ' ' GLY . 11.2 mmtt -61.77 -60.58 3.44 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.8 HD23 HG23 ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.46 -39.01 2.09 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.86 HD11 HG11 ' A' ' 27' ' ' VAL . 55.0 mt -65.29 -49.49 78.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.279 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.404 ' N ' ' O ' ' A' ' 56' ' ' LYS . 1.7 tt0 -56.93 -44.89 82.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.298 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.979 HD12 ' CD1' ' A' ' 70' ' ' ILE . 2.2 mt -52.91 -50.37 64.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.286 180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.516 HD13 ' O ' ' A' ' 65' ' ' VAL . 3.0 mm -54.31 -54.17 23.71 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.497 1.123 . . . . 0.0 109.344 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -52.3 -37.01 54.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.522 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 1.8 t70 -67.28 -65.59 0.67 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 1.138 . . . . 0.0 109.302 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.522 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 161.75 44.01 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 109.259 -179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.542 HG23 ' O ' ' A' ' 60' ' ' LEU . 3.9 t -114.67 103.64 15.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 0.0 109.245 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.465 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.9 m-20 -48.67 179.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 109.287 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.757 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -72.05 -31.58 66.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.142 . . . . 0.0 109.313 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.463 ' HA ' HG22 ' A' ' 9' ' ' THR . 0.7 OUTLIER -82.6 -46.46 13.29 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.162 . . . . 0.0 109.258 -179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.514 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -55.58 -39.42 70.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 0.0 109.307 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.979 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -71.73 -41.44 70.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 109.263 -179.939 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.805 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -72.15 -5.89 38.77 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.272 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.514 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -85.42 -39.25 17.76 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.314 179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.475 ' HE2' ' CE1' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -52.24 -62.95 1.31 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -68.0 -3.95 2.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.123 . . . . 0.0 109.256 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.447 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 1.1 t60 61.71 74.69 0.43 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 109.563 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.805 ' HB3' ' SG ' ' A' ' 71' ' ' CYS . . . -128.57 68.93 1.37 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.293 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.481 1 CA-C-O 130.492 4.949 . . . . 0.0 108.295 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 111.054 -0.818 . . . . 0.0 111.054 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.415 ' O ' ' C ' ' A' ' 3' ' ' ILE . 3.6 pm0 -173.09 69.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.294 -179.921 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.844 ' O ' HD12 ' A' ' 4' ' ' LEU . 1.3 mm -39.49 -46.17 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.459 1.099 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.844 HD12 ' O ' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -166.17 34.25 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.479 1.112 . . . . 0.0 109.339 -179.957 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.917 ' HA ' ' O ' ' A' ' 77' ' ' CYS . 0.1 OUTLIER -71.15 -70.58 0.3 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.531 1.145 . . . . 0.0 108.297 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.436 ' O ' ' HA3' ' A' ' 10' ' ' GLY . 6.9 t-20 -55.71 -19.49 11.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.314 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.64 HD22 ' CD2' ' A' ' 4' ' ' LEU . 0.0 OUTLIER -66.05 -84.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.524 1.14 . . . . 0.0 109.316 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.491 ' O ' ' N ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -43.27 -74.52 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.457 1.098 . . . . 0.0 108.371 179.945 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.897 HG22 ' O ' ' A' ' 5' ' ' CYS . 13.9 t -41.92 -23.86 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 110.389 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 8' ' ' CYS . . . -75.8 -43.41 23.03 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.517 1.136 . . . . 0.0 110.994 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.94 ' O ' HD13 ' A' ' 15' ' ' LEU . 0.2 OUTLIER -79.5 -22.3 44.18 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.519 0.776 . . . . 0.0 109.298 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.799 ' N ' HD12 ' A' ' 11' ' ' LEU . 31.6 mm -66.64 -57.22 11.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 0.0 109.328 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . 0.465 ' OD1' ' CB ' ' A' ' 67' ' ' ALA . 1.3 m120 -58.84 -40.79 85.26 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.463 1.102 . . . . 0.0 109.29 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.47 HG22 ' HA ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER -73.15 -8.73 57.08 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 0.0 110.436 179.94 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.98 HD11 ' CE1' ' A' ' 30' ' ' TYR . 2.5 mp -91.79 -21.85 20.46 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.126 . . . . 0.0 109.31 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.412 ' CG ' HG21 ' A' ' 61' ' ' ILE . 0.5 OUTLIER -60.83 -20.37 61.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 0.0 110.294 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.9 t30 -113.24 -1.95 14.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.438 1.086 . . . . 0.0 109.344 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.978 HD22 HG23 ' A' ' 27' ' ' VAL . 1.8 tp -45.51 -88.4 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 0.0 109.309 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.964 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -98.49 -45.54 6.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 109.289 179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.728 ' O ' HG22 ' A' ' 21' ' ' THR . 5.5 t 34.8 92.47 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.571 1.169 . . . . 0.0 110.443 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.728 HG22 ' O ' ' A' ' 20' ' ' THR . 0.6 OUTLIER 86.36 -8.83 0.72 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.125 . . . . 0.0 110.325 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.487 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -90.91 -41.76 10.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.312 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.675 ' O ' HD23 ' A' ' 19' ' ' LEU . . . 154.02 107.63 0.31 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.465 ' O ' HG12 ' A' ' 27' ' ' VAL . . . -67.44 -9.73 44.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 0.758 . . . . 0.0 109.301 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -73.92 -37.82 64.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.308 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.489 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -65.95 -19.79 65.99 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.297 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.978 HG23 HD22 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -59.5 -53.38 49.0 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -54.0 -24.43 16.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.498 1.124 . . . . 0.0 109.3 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -67.24 -36.42 81.59 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.467 1.104 . . . . 0.0 109.32 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.98 ' CE1' HD11 ' A' ' 15' ' ' LEU . 0.6 OUTLIER -85.62 -30.65 23.1 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.56 1.162 . . . . 0.0 111.059 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.836 HD13 HG21 ' A' ' 54' ' ' ILE . 3.8 mt -68.3 -16.63 21.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.344 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.81 -51.23 28.15 Favored 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.464 1.103 . . . . 0.0 110.01 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.416 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.6 OUTLIER -60.83 -41.11 95.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 0.0 110.016 179.985 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -69.41 -45.95 67.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.426 ' C ' ' N ' ' A' ' 37' ' ' LYS . 49.7 t -59.58 -44.04 93.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.548 1.155 . . . . 0.0 108.299 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.416 ' HB3' ' O ' ' A' ' 33' ' ' SER . 19.4 t30 -42.98 -27.42 0.19 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.426 ' N ' ' C ' ' A' ' 35' ' ' CYS . 3.7 tttt -92.18 53.04 2.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.498 1.124 . . . . 0.0 109.343 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.415 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -135.74 -101.69 0.22 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.493 1.121 . . . . 0.0 109.267 -179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' ALA . 7.9 t 38.24 43.31 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.976 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.458 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -147.71 -128.39 1.81 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.453 1.096 . . . . 0.0 111.092 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.455 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 2.8 t80 -70.0 -28.07 65.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.495 0.762 . . . . 0.0 110.974 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.718 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.2 OUTLIER -90.47 -12.18 9.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.565 1.166 . . . . 0.0 109.3 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.459 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.22 -60.01 0.59 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 0.0 109.289 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.587 HG23 HD23 ' A' ' 45' ' ' LEU . 2.1 t -66.17 -26.66 67.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.475 1.109 . . . . 0.0 110.361 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.999 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -67.73 -42.84 81.24 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.286 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.401 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 3.4 t -64.95 -56.45 13.18 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.522 1.138 . . . . 0.0 108.305 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 94.9 m -51.25 -22.22 2.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.158 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.402 ' CD ' HG22 ' A' ' 74' ' ' ILE . 0.4 OUTLIER -65.42 -54.1 33.51 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.606 1.191 . . . . 0.0 109.334 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.865 HG13 HD13 ' A' ' 57' ' ' LEU . 5.4 t -54.1 -38.93 39.8 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.455 1.097 . . . . 0.0 109.282 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.401 ' HG ' ' O ' ' A' ' 46' ' ' CYS . 1.5 mt -64.52 -52.77 56.06 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.41 1.069 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.37 -37.93 68.18 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.427 1.079 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.742 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 73.2 t80 -75.59 -52.37 10.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.468 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.68 103.94 1.94 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.542 1.151 . . . . 0.0 110.972 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.836 HG21 HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.52 -38.27 2.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.494 0.761 . . . . 0.0 109.293 179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -58.03 -39.94 79.61 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.32 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.585 ' HB3' ' CE2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -63.37 -59.39 4.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.29 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.927 HD23 HG23 ' A' ' 70' ' ' ILE . 0.3 OUTLIER -40.46 -38.69 0.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.594 1.184 . . . . 0.0 109.313 179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.524 HD11 HG11 ' A' ' 27' ' ' VAL . 47.9 mt -68.37 -61.24 1.77 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.563 1.164 . . . . 0.0 109.27 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 69.3 mt-30 -45.83 -42.99 13.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.453 1.096 . . . . 0.0 110.254 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 1.087 HD12 HD11 ' A' ' 70' ' ' ILE . 6.0 mt -54.21 -50.74 66.42 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 109.335 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.412 HG21 ' CG ' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -51.5 -47.03 36.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.502 1.126 . . . . 0.0 109.279 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.401 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 2.3 mm-40 -61.19 -37.8 84.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 110.337 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.531 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.7 t70 -65.54 -61.01 2.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.281 179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.531 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 6.0 mttt 160.73 44.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.311 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.565 HG21 ' HB3' ' A' ' 60' ' ' LEU . 2.5 t -122.2 97.26 4.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 109.337 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.454 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.6 m-20 -48.69 178.1 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.374 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' OD1' ' A' ' 13' ' ' ASN . . . -67.76 -41.26 83.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.329 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.452 ' ND2' HG21 ' A' ' 9' ' ' THR . 0.5 OUTLIER -75.57 -42.04 53.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.962 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.467 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -58.4 -39.65 80.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.363 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.087 HD11 HD12 ' A' ' 60' ' ' LEU . 0.2 OUTLIER -73.73 -50.03 31.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.121 . . . . 0.0 109.298 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.64 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.5 OUTLIER -59.84 -16.37 28.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 108.331 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.467 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -76.43 -44.29 36.52 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 0.0 109.301 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.571 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.2 ttmm -49.94 -67.12 0.29 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.273 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.598 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -64.86 -2.17 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 0.0 109.29 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.559 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.9 t60 68.71 9.2 7.21 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 0.0 109.623 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.999 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -61.92 -14.74 37.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.304 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.917 ' O ' ' HA ' ' A' ' 5' ' ' CYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 1 CA-C-O 130.561 4.981 . . . . 0.0 108.252 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.005 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 78.92 53.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 0.771 . . . . 0.0 110.278 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.588 ' CD1' ' CZ ' ' A' ' 41' ' ' PHE . 52.0 mt -42.72 -82.44 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.927 HD12 HG12 ' A' ' 42' ' ' ILE . 51.4 mt -134.96 27.13 3.58 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.527 1.142 . . . . 0.0 109.339 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.427 ' O ' ' SG ' ' A' ' 8' ' ' CYS . 3.1 m -65.28 -73.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 108.306 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.402 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 1.1 t30 -49.95 -22.5 1.57 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 109.281 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.649 HD22 HD22 ' A' ' 4' ' ' LEU . 1.3 tp -66.19 -67.85 0.41 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.427 ' SG ' ' O ' ' A' ' 5' ' ' CYS . 25.8 p -48.83 -57.77 5.86 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 108.296 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.57 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 73.5 p -48.88 -22.76 0.9 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.395 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.8 -36.05 33.87 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.956 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.46 -39.52 22.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 0.779 . . . . 0.0 109.266 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.615 ' N ' HD12 ' A' ' 11' ' ' LEU . 35.7 mm -49.56 -53.57 9.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.471 1.107 . . . . 0.0 109.311 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 2.1 m120 -55.53 -34.01 64.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.279 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.539 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.9 OUTLIER -69.61 -27.14 64.83 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 1.151 . . . . 0.0 110.417 -179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.847 HD22 HG22 ' A' ' 27' ' ' VAL . 55.2 mt -67.52 -29.07 68.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 109.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.551 ' O ' HG21 ' A' ' 20' ' ' THR . 0.8 OUTLIER -67.19 -26.41 66.61 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 110.28 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 20.5 t30 -109.83 -16.99 13.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.044 HD23 HD11 ' A' ' 19' ' ' LEU . 6.1 tp -47.5 -85.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 109.293 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.044 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -115.86 -56.86 2.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.295 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.551 HG21 ' O ' ' A' ' 16' ' ' GLU . 8.9 t 34.39 35.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.443 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.476 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER -179.52 -40.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 0.0 110.409 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.457 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 3.0 tttt -53.89 -54.55 37.04 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 1.143 . . . . 0.0 109.264 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.763 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 171.8 -28.49 0.1 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.453 1.095 . . . . 0.0 110.999 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.763 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 90.58 11.58 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 0.77 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 74.9 m-20 -82.08 -44.22 16.85 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 0.0 109.265 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.723 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -62.93 -16.31 58.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.847 HG22 HD22 ' A' ' 15' ' ' LEU . 0.4 OUTLIER -63.31 -53.07 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.51 1.131 . . . . 0.0 109.323 179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.552 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -66.78 -13.64 61.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.26 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 5.2 t0 -82.49 -36.26 26.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.29 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.751 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -90.71 -26.39 19.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 -179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.741 HD12 HG13 ' A' ' 27' ' ' VAL . 63.7 mt -71.44 -34.31 52.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 109.282 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.473 ' O ' ' N ' ' A' ' 36' ' ' ASN . 4.1 m -74.85 -37.2 62.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 0.0 109.993 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.414 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -66.7 -35.73 80.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.499 1.124 . . . . 0.0 110.017 179.968 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.751 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 6.5 mt -80.91 -49.88 10.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.582 1.176 . . . . 0.0 109.333 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.441 ' C ' ' N ' ' A' ' 37' ' ' LYS . 1.8 t -66.82 -25.14 66.3 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.502 1.126 . . . . 0.0 108.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.473 ' N ' ' O ' ' A' ' 32' ' ' SER . 2.7 t30 -40.1 -29.77 0.08 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.349 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.441 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.1 OUTLIER -86.99 51.72 2.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.317 179.966 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 39' ' ' SER . . . -115.08 -103.74 0.41 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . 0.419 ' C ' ' O ' ' A' ' 38' ' ' ALA . 9.3 t 37.57 46.74 0.71 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 110.002 -179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.407 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -156.48 -124.82 0.85 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.479 1.112 . . . . 0.0 110.98 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.588 ' CZ ' ' CD1' ' A' ' 3' ' ' ILE . 1.6 t80 -71.92 -33.35 68.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 0.743 . . . . 0.0 110.964 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.927 HG12 HD12 ' A' ' 4' ' ' LEU . 0.1 OUTLIER -85.71 -9.33 11.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.323 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.439 ' C ' ' O ' ' A' ' 42' ' ' ILE . . . -36.84 -62.26 0.49 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 109.282 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.628 HG23 HD23 ' A' ' 45' ' ' LEU . 9.2 t -64.31 -25.59 68.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.364 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 1.012 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -68.49 -37.91 80.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 109.266 -179.989 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -70.03 -54.01 15.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 108.288 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -57.14 -23.02 44.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 110.386 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.467 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 21.6 mmtt -63.06 -56.87 13.19 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.251 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.507 HG22 HD11 ' A' ' 57' ' ' LEU . 2.6 t -49.05 -43.03 15.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.45 -49.17 76.48 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.64 -36.25 71.57 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.444 1.09 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.548 ' HZ ' HD11 ' A' ' 60' ' ' LEU . 58.2 t80 -75.99 -52.56 9.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.987 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.452 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 120.55 105.64 2.04 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.466 1.104 . . . . 0.0 111.018 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.468 ' O ' HD13 ' A' ' 58' ' ' ILE . 0.8 OUTLIER -46.12 -37.88 2.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.526 0.78 . . . . 0.0 109.286 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -63.44 -39.74 95.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 109.348 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 53' ' ' GLY . 62.7 mmtt -59.2 -55.06 39.74 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.121 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.744 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -44.31 -41.29 5.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 109.286 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.468 HD13 ' O ' ' A' ' 54' ' ' ILE . 1.6 mp -70.57 -44.01 77.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.148 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 13.4 mt-30 -54.33 -41.0 68.54 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.492 1.12 . . . . 0.0 110.258 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.834 HD12 ' CD1' ' A' ' 70' ' ' ILE . 13.1 mt -61.16 -60.02 4.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -47.8 -41.94 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.288 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -55.33 -40.75 71.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.128 . . . . 0.0 110.292 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.571 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 4.4 t0 -74.5 -61.82 1.74 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 2.5 tmtt? 158.43 71.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.449 1.093 . . . . 0.0 109.266 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.68 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.6 t -132.7 111.43 17.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.43 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 0.9 OUTLIER -48.78 178.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.323 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.57 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -81.71 -27.37 33.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 109.343 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -83.48 -49.81 8.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -53.47 -35.77 60.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.834 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.1 OUTLIER -74.6 -44.56 46.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.804 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -66.7 -10.6 48.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 108.294 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -84.37 -39.48 19.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.525 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 1.6 tmtt? -55.09 -65.69 0.54 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.514 1.134 . . . . 0.0 109.311 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.479 ' CG2' ' HB2' ' A' ' 52' ' ' PHE . 0.0 OUTLIER -67.19 -3.22 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.991 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.55 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.8 t-80 59.52 37.3 22.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.499 1.124 . . . . 0.0 109.573 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 1.012 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.9 53.75 2.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.313 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.641 ' O ' HD11 ' A' ' 45' ' ' LEU . 40.9 t . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 108.249 -179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.443 ' H3 ' ' C ' ' A' ' 77' ' ' CYS . . . . . . . . 0 CA--C 1.531 1.035 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 179.06 36.39 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.651 HD12 ' CD2' ' A' ' 41' ' ' PHE . 1.7 mt -112.89 -50.06 5.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.906 HD22 HD13 ' A' ' 7' ' ' LEU . 59.2 mt -130.73 35.88 3.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 109.305 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . . . . . . . . . 17.1 t -63.92 -74.56 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.425 1.078 . . . . 0.0 108.214 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 14.7 t-20 -51.92 -22.78 4.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.415 1.072 . . . . 0.0 109.302 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.906 HD13 HD22 ' A' ' 4' ' ' LEU . 0.6 OUTLIER -64.98 -69.08 0.31 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 109.362 179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 19.2 p -49.8 -55.43 14.14 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.471 1.107 . . . . 0.0 108.267 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.993 HG23 ' HB3' ' A' ' 67' ' ' ALA . 16.2 m -50.44 -22.77 2.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.385 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -75.44 -35.8 46.28 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.498 1.124 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.966 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -81.82 -39.14 24.45 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 0.756 . . . . 0.0 109.227 -179.946 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.64 ' N ' HD12 ' A' ' 11' ' ' LEU . 40.0 mm -48.84 -50.29 13.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -60.39 -33.18 72.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.286 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.438 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.98 -21.51 61.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.513 1.133 . . . . 0.0 110.362 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.843 HD11 HD11 ' A' ' 11' ' ' LEU . 44.2 mt -73.93 -32.65 63.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.441 1.088 . . . . 0.0 109.339 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.414 ' HG3' HG21 ' A' ' 61' ' ' ILE . 0.7 OUTLIER -72.83 -23.05 60.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.232 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 36.2 t30 -110.98 -2.78 15.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.155 . . . . 0.0 109.265 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.925 HD22 HG23 ' A' ' 27' ' ' VAL . 2.3 tp -48.34 -93.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.567 1.167 . . . . 0.0 109.34 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.874 HD12 ' HB3' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -112.15 -59.25 2.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 1.09 . . . . 0.0 109.321 -179.99 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.428 ' C ' ' O ' ' A' ' 19' ' ' LEU . 9.0 t 35.84 43.42 0.18 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.601 1.188 . . . . 0.0 110.437 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.431 HG22 ' O ' ' A' ' 19' ' ' LEU . 8.5 t -174.55 -46.85 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 0.0 110.483 -179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.412 ' N ' ' CG2' ' A' ' 21' ' ' THR . 5.3 tptp -83.55 -76.3 0.29 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.731 ' O ' HD22 ' A' ' 19' ' ' LEU . . . -160.32 91.24 0.11 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.479 1.112 . . . . 0.0 111.007 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.675 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . -52.17 -18.94 1.7 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.524 0.779 . . . . 0.0 109.321 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.421 ' N ' ' C ' ' A' ' 23' ' ' GLY . 1.7 m-20 -49.21 -31.85 9.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.814 ' HG2' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -67.72 -18.4 64.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 109.301 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.925 HG23 HD22 ' A' ' 18' ' ' LEU . 1.4 p -58.99 -52.42 60.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.127 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.534 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 1.1 ptpt -61.65 -12.61 16.89 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.137 . . . . 0.0 109.371 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.4 t0 -85.35 -34.15 21.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.453 1.096 . . . . 0.0 109.25 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.55 ' CZ ' HD22 ' A' ' 34' ' ' LEU . 0.5 OUTLIER -88.83 -26.24 21.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 111.039 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 HG22 ' A' ' 27' ' ' VAL . 54.5 mt -73.59 -37.98 51.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.45 ' O ' ' N ' ' A' ' 36' ' ' ASN . 2.8 m -73.48 -39.49 64.85 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.557 1.161 . . . . 0.0 109.964 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.403 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 4.6 t -65.77 -38.67 89.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.11 . . . . 0.0 110.053 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.55 HD22 ' CZ ' ' A' ' 30' ' ' TYR . 5.1 mp -76.25 -49.81 16.1 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.43 1.081 . . . . 0.0 109.214 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.437 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 3.5 t -64.32 -31.26 72.39 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.106 . . . . 0.0 108.22 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.45 ' N ' ' O ' ' A' ' 32' ' ' SER . 4.9 t-20 -48.86 -23.43 1.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.296 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.415 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -85.14 52.29 2.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.259 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.685 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -121.31 -102.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.225 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 2.6 m 44.76 61.08 2.61 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.439 1.087 . . . . 0.0 110.012 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.652 ' H ' ' HB2' ' A' ' 43' ' ' ALA . . . -177.55 -111.32 0.29 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.528 1.142 . . . . 0.0 111.023 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.651 ' CD2' HD12 ' A' ' 3' ' ' ILE . 2.1 t80 -79.62 -35.83 38.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 0.753 . . . . 0.0 110.995 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.804 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -85.84 -8.74 11.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.328 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.652 ' HB2' ' H ' ' A' ' 40' ' ' GLY . . . -37.04 -62.79 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.455 1.097 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.644 HG23 HD23 ' A' ' 45' ' ' LEU . 15.0 t -64.5 -25.12 67.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.602 1.189 . . . . 0.0 110.358 179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.968 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -68.85 -40.25 79.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.548 1.155 . . . . 0.0 109.304 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.409 ' N ' ' O ' ' A' ' 42' ' ' ILE . 4.6 t -67.19 -57.55 6.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 108.289 -179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 6.0 m -50.2 -24.25 2.72 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 110.35 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.426 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 1.1 mmtp -64.79 -55.04 22.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.588 HG22 HD11 ' A' ' 57' ' ' LEU . 2.8 t -52.67 -45.09 48.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 109.275 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.457 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -60.69 -57.52 12.33 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 179.963 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.69 -38.06 31.41 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.635 ' CD1' ' CE ' ' A' ' 73' ' ' LYS . 53.2 t80 -74.26 -56.88 4.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.475 1.11 . . . . 0.0 110.963 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.463 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 125.11 106.44 1.61 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.452 1.095 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.412 ' H ' HD12 ' A' ' 54' ' ' ILE . 0.8 OUTLIER -46.37 -38.96 3.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 0.755 . . . . 0.0 109.326 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.0 m-20 -64.38 -37.58 88.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.592 1.182 . . . . 0.0 109.318 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.463 ' N ' ' O ' ' A' ' 53' ' ' GLY . 21.3 mmtt -60.38 -56.6 19.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.112 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.76 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -42.17 -43.19 3.25 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.597 HD11 HG11 ' A' ' 27' ' ' VAL . 7.1 mt -68.8 -47.73 74.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 5.3 mt-30 -50.07 -40.66 46.04 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.548 1.155 . . . . 0.0 110.292 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.68 HD12 ' CD1' ' A' ' 70' ' ' ILE . 14.6 mt -60.57 -59.5 5.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.303 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.457 ' CD1' HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -48.65 -47.3 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.512 1.132 . . . . 0.0 109.325 179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -47.48 -37.04 11.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.585 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 4.3 t0 -74.92 -71.51 0.35 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.093 . . . . 0.0 109.282 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.585 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.49 39.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.679 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.2 t -99.84 110.3 26.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.318 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.415 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.5 m-20 -50.53 -179.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.452 1.095 . . . . 0.0 109.267 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.993 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -78.7 -37.74 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.698 HD22 HG21 ' A' ' 9' ' ' THR . 0.4 OUTLIER -75.35 -51.49 13.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 0.0 109.269 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.556 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -49.61 -37.21 26.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 109.326 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.76 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.1 OUTLIER -71.86 -49.7 43.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.435 1.084 . . . . 0.0 109.313 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.676 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 1.1 t -60.2 -16.59 34.6 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 108.324 179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.556 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -73.83 -45.53 50.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.524 1.14 . . . . 0.0 109.352 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.635 ' CE ' ' CD1' ' A' ' 52' ' ' PHE . 4.5 tmtm? -50.55 -61.58 2.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.503 1.127 . . . . 0.0 109.348 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.479 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.83 15.93 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.527 1.142 . . . . 0.0 109.322 179.948 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.479 ' C ' ' O ' ' A' ' 74' ' ' ILE . 3.4 m-70 34.09 42.68 0.06 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.452 1.095 . . . . 0.0 109.596 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.968 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -85.29 8.75 17.46 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.724 ' O ' ' O ' ' A' ' 76' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.466 1 CA-C-O 130.473 4.94 . . . . 0.0 108.264 -179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.019 -0.832 . . . . 0.0 111.019 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 46.82 28.1 0.78 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.428 0.722 . . . . 0.0 110.32 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.953 HD11 ' CE2' ' A' ' 41' ' ' PHE . 1.9 mm -54.7 -53.7 29.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.266 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.505 HD13 ' HA ' ' A' ' 4' ' ' LEU . 0.0 OUTLIER 179.11 54.28 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.446 1.092 . . . . 0.0 109.264 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.436 ' C ' ' N ' ' A' ' 7' ' ' LEU . 5.7 m -48.69 -47.89 40.58 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.406 1.066 . . . . 0.0 108.277 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . 0.444 ' HA ' ' OG1' ' A' ' 9' ' ' THR . 6.1 m-80 -47.14 -23.81 0.57 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 109.234 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.498 ' CB ' ' O ' ' A' ' 4' ' ' LEU . 17.0 tp -63.68 -76.89 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.405 ' C ' ' N ' ' A' ' 10' ' ' GLY . 14.7 p -48.82 -56.82 7.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.526 1.141 . . . . 0.0 108.312 -179.915 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.821 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 40.6 p -51.88 -17.86 1.12 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 0.0 110.426 179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.405 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -82.55 -38.49 12.17 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.463 1.102 . . . . 0.0 110.974 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.98 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.7 -34.78 27.21 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.558 0.799 . . . . 0.0 109.239 -179.938 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.635 ' N ' HD12 ' A' ' 11' ' ' LEU . 19.5 mm -57.84 -55.39 21.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -54.55 -45.64 73.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -71.12 -9.0 57.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.131 . . . . 0.0 110.349 -179.926 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.734 HD21 HD11 ' A' ' 31' ' ' ILE . 1.1 mp -88.13 -26.93 22.21 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -59.93 -23.85 63.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 53.4 t-20 -104.54 -2.9 24.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.034 HD22 HG23 ' A' ' 27' ' ' VAL . 4.0 tp -51.75 -92.37 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.506 1.129 . . . . 0.0 109.245 -179.943 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.878 HD13 ' HA ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER -107.96 -56.59 2.22 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.511 1.132 . . . . 0.0 109.259 -179.949 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.477 ' C ' ' O ' ' A' ' 19' ' ' LEU . 5.2 t 31.98 39.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.109 . . . . 0.0 110.406 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.458 ' N ' ' O ' ' A' ' 19' ' ' LEU . 1.0 OUTLIER -177.11 -38.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.394 179.964 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.2 mttp -64.15 -63.8 1.05 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.213 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.766 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . -177.36 -32.61 0.05 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.442 1.089 . . . . 0.0 111.041 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.878 ' HA ' HD13 ' A' ' 19' ' ' LEU . . . 93.19 30.3 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.498 0.764 . . . . 0.0 109.32 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 79.3 m-20 -98.06 -38.32 9.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.302 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.63 ' CB ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.01 -15.64 63.69 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.079 . . . . 0.0 109.287 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 1.034 HG23 HD22 ' A' ' 18' ' ' LEU . 2.2 p -65.57 -53.05 43.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 109.317 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.541 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 14.8 pttt -63.1 -13.71 39.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.267 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -84.98 -32.6 22.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 0.0 109.232 -179.901 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.722 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 1.2 t80 -89.63 -26.5 20.72 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 111.019 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.809 HD11 HG22 ' A' ' 27' ' ' VAL . 31.3 mt -74.25 -33.43 34.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -73.19 -46.36 51.05 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.132 . . . . 0.0 109.974 -179.953 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . 0.429 ' O ' ' HB3' ' A' ' 36' ' ' ASN . 0.2 OUTLIER -58.64 -35.8 73.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.018 179.944 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.722 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 5.4 mt -80.08 -48.01 13.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 0.0 109.322 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 2.7 t -70.16 -7.64 43.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 108.329 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.49 ' N ' ' O ' ' A' ' 32' ' ' SER . 28.5 t30 -70.4 56.61 0.17 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.265 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mttt -176.56 39.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.568 1.167 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -116.03 -92.58 0.51 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.299 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 54.2 p 38.83 54.64 2.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.424 1.077 . . . . 0.0 110.066 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.665 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -164.8 -106.59 0.2 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.47 1.106 . . . . 0.0 110.979 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.953 ' CE2' HD11 ' A' ' 3' ' ' ILE . 1.5 t80 -79.44 -38.55 34.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 0.759 . . . . 0.0 110.917 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.799 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -86.92 -10.57 11.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.569 1.168 . . . . 0.0 109.375 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.665 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -37.06 -59.43 0.72 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.235 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . . . . . . . . . 1.4 t -66.42 -26.41 67.22 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.94 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.1 mt -67.73 -40.64 84.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 109.243 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.408 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.0 t -67.75 -56.15 10.34 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.568 1.167 . . . . 0.0 108.36 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 18.6 m -57.52 -17.08 11.89 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.506 1.129 . . . . 0.0 110.371 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.424 ' HB2' ' O ' ' A' ' 45' ' ' LEU . 0.5 OUTLIER -66.27 -58.17 5.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.508 1.13 . . . . 0.0 109.335 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.765 HG22 HD11 ' A' ' 57' ' ' LEU . 2.5 t -50.51 -43.27 22.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.413 0 O-C-N 124.453 1.095 . . . . 0.0 109.301 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.5 OUTLIER -62.69 -50.37 71.43 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.486 1.117 . . . . 0.0 109.312 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 23.5 t0 -56.14 -35.24 66.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.613 1.196 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.579 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 55.1 t80 -77.6 -56.14 4.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.558 1.161 . . . . 0.0 111.014 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.433 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 127.8 107.19 1.39 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.54 HG21 HG13 ' A' ' 27' ' ' VAL . 0.8 OUTLIER -46.12 -40.21 3.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.49 0.759 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.32 -39.58 94.19 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 109.356 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.433 ' N ' ' O ' ' A' ' 53' ' ' GLY . 14.5 mmtt -59.44 -52.87 63.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.55 1.156 . . . . 0.0 109.253 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.765 HD11 HG22 ' A' ' 49' ' ' VAL . 0.2 OUTLIER -45.17 -43.99 10.46 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.528 1.143 . . . . 0.0 109.217 -179.907 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 38.1 mt -69.02 -40.09 80.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -57.57 -41.24 80.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.686 HD11 ' HE3' ' A' ' 73' ' ' LYS . 22.2 mt -62.37 -59.01 5.61 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.559 1.162 . . . . 0.0 109.32 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.435 ' CG2' ' N ' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -48.31 -49.7 12.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.364 179.942 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.435 ' N ' ' CG2' ' A' ' 61' ' ' ILE . 1.1 mm-40 -48.49 -38.78 21.01 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.526 1.142 . . . . 0.0 110.289 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.528 ' O ' ' HB2' ' A' ' 64' ' ' LYS . 3.1 t70 -71.53 -69.73 0.36 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 109.282 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.528 ' HB2' ' O ' ' A' ' 63' ' ' ASP . 0.0 OUTLIER 172.75 38.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.436 1.085 . . . . 0.0 109.325 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.609 HG21 ' HB3' ' A' ' 60' ' ' LEU . 11.7 t -106.63 101.59 12.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.437 ' O ' ' O ' ' A' ' 65' ' ' VAL . 3.5 m-20 -50.17 -177.74 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.469 1.106 . . . . 0.0 109.312 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.821 ' HB1' ' HA ' ' A' ' 9' ' ' THR . . . -74.79 -37.49 62.37 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 109.3 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -73.99 -53.29 10.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.334 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -48.38 -35.7 13.15 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.712 ' CG2' HD23 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -75.91 -58.34 4.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.312 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.61 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -48.27 -24.26 1.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.525 1.141 . . . . 0.0 108.293 -179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.431 ' N ' ' C ' ' A' ' 70' ' ' ILE . . . -70.49 -48.36 56.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.315 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.686 ' HE3' HD11 ' A' ' 60' ' ' LEU . 0.3 OUTLIER -50.28 -71.34 0.07 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.415 1.072 . . . . 0.0 109.35 179.913 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.435 HD11 HG23 ' A' ' 70' ' ' ILE . 0.0 OUTLIER -63.88 -5.06 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.53 1.144 . . . . 0.0 109.347 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.531 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 13.6 t60 54.53 43.96 29.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 109.61 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.94 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -89.25 21.2 3.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 109.267 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.489 1.118 . . . . 0.0 108.265 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 111.006 -0.838 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER 178.03 95.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.506 0.768 . . . . 0.0 110.265 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.691 HG22 HD22 ' A' ' 4' ' ' LEU . 32.5 mt -64.44 -41.94 93.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.691 HD22 HG22 ' A' ' 3' ' ' ILE . 1.7 pt? -168.42 36.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.428 ' C ' ' N ' ' A' ' 7' ' ' LEU . 0.1 OUTLIER -54.73 -71.88 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 108.331 179.961 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 20.9 t-20 -47.67 -23.71 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.092 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.53 ' CB ' ' HB2' ' A' ' 4' ' ' LEU . 0.3 OUTLIER -62.82 -76.78 0.06 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.36 1.038 . . . . 0.0 109.285 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.401 ' C ' ' N ' ' A' ' 10' ' ' GLY . 12.5 p -52.94 -58.57 6.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 108.318 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 0.648 ' HA ' ' HB1' ' A' ' 67' ' ' ALA . 0.3 OUTLIER -48.59 -21.32 0.56 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.334 -179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.401 ' N ' ' C ' ' A' ' 8' ' ' CYS . . . -78.69 -36.46 29.25 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.982 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -82.72 -39.81 21.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.517 0.775 . . . . 0.0 109.236 -179.958 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.726 HG21 ' HA ' ' A' ' 67' ' ' ALA . 1.6 mp -49.64 -53.93 8.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.53 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 29.2 m-20 -52.28 -34.86 48.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.268 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.523 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -71.23 -24.41 62.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 1.105 . . . . 0.0 110.4 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.863 HD22 HG22 ' A' ' 27' ' ' VAL . 54.4 mt -70.88 -26.24 63.16 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.816 ' HG3' HD13 ' A' ' 61' ' ' ILE . 1.0 OUTLIER -75.8 -22.35 56.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.512 1.133 . . . . 0.0 110.32 179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.7 -3.99 12.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.773 ' C ' HD13 ' A' ' 19' ' ' LEU . 0.6 OUTLIER -54.21 -92.43 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.221 -179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.96 ' N ' HD13 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -97.68 -51.45 4.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.469 1.105 . . . . 0.0 109.268 -179.914 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.627 HG23 ' O ' ' A' ' 20' ' ' THR . 5.6 t 31.31 39.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.403 -179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.482 ' N ' ' O ' ' A' ' 19' ' ' LEU . 6.0 t -134.9 -47.35 0.73 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.472 1.108 . . . . 0.0 110.439 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.415 ' C ' ' H ' ' A' ' 24' ' ' ALA . 0.0 OUTLIER 178.39 -32.29 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.391 1.057 . . . . 0.0 109.295 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.449 ' O ' HD23 ' A' ' 19' ' ' LEU . . . -72.46 47.5 1.15 Allowed Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.515 1.134 . . . . 0.0 111.102 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.415 ' H ' ' C ' ' A' ' 22' ' ' LYS . . . -57.84 -40.0 79.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.462 0.742 . . . . 0.0 109.356 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 13.4 m-20 -59.53 -29.54 67.96 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.52 1.137 . . . . 0.0 109.31 179.895 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.496 ' CG ' ' HG ' ' A' ' 19' ' ' LEU . 0.0 OUTLIER -68.85 -18.34 64.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.557 1.161 . . . . 0.0 109.365 179.972 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.863 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -68.16 -53.37 29.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.429 0 O-C-N 124.453 1.095 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.563 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.0 OUTLIER -61.02 -26.01 67.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.504 1.128 . . . . 0.0 109.242 -179.939 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -66.56 -34.09 77.13 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.321 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.665 ' HE1' HD13 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -86.9 -30.36 21.45 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.923 HD13 HG21 ' A' ' 54' ' ' ILE . 4.8 mt -65.56 -21.0 28.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.495 1.122 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.453 ' O ' ' N ' ' A' ' 36' ' ' ASN . 1.2 m -75.52 -42.44 52.59 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.954 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -68.43 -29.18 67.79 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.515 1.134 . . . . 0.0 110.011 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -81.02 -50.86 9.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.618 1.199 . . . . 0.0 109.292 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.455 ' C ' ' N ' ' A' ' 37' ' ' LYS . 0.5 OUTLIER -70.38 -22.62 62.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 0.0 108.307 179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.453 ' N ' ' O ' ' A' ' 32' ' ' SER . 10.8 t-20 -39.16 -30.61 0.06 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 109.306 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.455 ' N ' ' C ' ' A' ' 35' ' ' CYS . 0.0 OUTLIER -89.47 51.13 2.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.272 179.991 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . . . . . . . . . . . -123.19 -107.95 0.34 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 38.37 46.88 0.97 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.566 1.166 . . . . 0.0 110.01 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.619 ' N ' ' HB2' ' A' ' 43' ' ' ALA . . . -151.66 -116.62 0.72 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.475 1.11 . . . . 0.0 111.035 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.484 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 1.8 t80 -76.71 -34.23 58.16 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.467 0.745 . . . . 0.0 111.054 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.788 HG22 ' HB2' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -89.01 -10.75 10.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.619 ' HB2' ' N ' ' A' ' 40' ' ' GLY . . . -36.72 -60.85 0.58 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.594 1.184 . . . . 0.0 109.319 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.651 HG23 HD23 ' A' ' 45' ' ' LEU . 5.8 t -65.66 -26.58 67.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.396 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.883 HD13 ' HA ' ' A' ' 76' ' ' ALA . 0.6 OUTLIER -67.07 -40.69 87.08 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.128 . . . . 0.0 109.261 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 4.2 t -65.95 -49.51 67.66 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.554 1.159 . . . . 0.0 108.357 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 5.0 m -52.25 -29.68 24.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.426 179.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.59 ' HB3' HG22 ' A' ' 74' ' ' ILE . 3.5 mmtm -60.64 -56.89 15.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.417 ' HA ' HG21 ' A' ' 74' ' ' ILE . 20.0 t -47.5 -39.09 6.23 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.434 1.084 . . . . 0.0 109.277 -179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . . . . . . . . . 1.6 mt -65.65 -59.32 4.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 11.2 t0 -48.71 -36.1 15.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.483 1.114 . . . . 0.0 109.331 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.583 ' CE1' ' HE3' ' A' ' 73' ' ' LYS . 73.9 t80 -77.14 -58.01 3.52 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.437 1.086 . . . . 0.0 111.049 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.472 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.72 103.38 1.48 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.441 1.088 . . . . 0.0 110.991 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.923 HG21 HD13 ' A' ' 31' ' ' ILE . 0.8 OUTLIER -46.93 -38.53 4.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.491 0.759 . . . . 0.0 109.306 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -67.56 -34.68 77.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.472 ' N ' ' O ' ' A' ' 53' ' ' GLY . 2.3 mmtp -58.98 -54.2 49.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 109.313 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 1.042 HD22 HG23 ' A' ' 70' ' ' ILE . 9.9 mt -52.35 -42.97 64.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.284 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . . . . . . . . . 96.2 mt -59.38 -42.37 87.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.295 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.423 ' O ' ' HB2' ' A' ' 62' ' ' GLU . 0.0 OUTLIER -58.69 -22.64 57.73 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.447 1.092 . . . . 0.0 110.266 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.775 ' HB3' HG21 ' A' ' 65' ' ' VAL . 40.8 mt -75.54 -59.4 2.77 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.573 1.17 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.816 HD13 ' HG3' ' A' ' 16' ' ' GLU . 0.0 OUTLIER -38.51 -34.22 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 109.351 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.423 ' HB2' ' O ' ' A' ' 59' ' ' GLN . 1.1 mm-40 -53.79 -51.38 63.62 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.256 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.53 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 0.0 OUTLIER -69.25 -60.85 2.07 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.1 . . . . 0.0 109.345 -179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 0.1 OUTLIER 160.87 82.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 109.298 179.952 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.775 HG21 ' HB3' ' A' ' 60' ' ' LEU . 15.1 t -141.08 93.05 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.289 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.435 ' O ' ' O ' ' A' ' 65' ' ' VAL . 0.5 OUTLIER -48.42 178.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.726 ' HA ' HG21 ' A' ' 12' ' ' ILE . . . -62.79 -44.4 96.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.443 1.089 . . . . 0.0 109.3 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . 0.467 ' O ' ' N ' ' A' ' 71' ' ' CYS . 1.5 t-20 -59.81 -58.84 6.84 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . . . . . . . . . . . -47.98 -32.36 6.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 -179.924 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 1.042 HG23 HD22 ' A' ' 57' ' ' LEU . 19.4 mm -78.37 -33.45 17.45 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.424 0 O-C-N 124.421 1.075 . . . . 0.0 109.356 179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.706 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.2 OUTLIER -90.24 15.05 11.1 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.567 1.167 . . . . 0.0 108.269 179.992 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . . . . . . . . . . . -106.61 -47.95 3.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 109.227 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.583 ' HE3' ' CE1' ' A' ' 52' ' ' PHE . 9.3 tmtt? -55.09 -58.56 7.16 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.552 1.158 . . . . 0.0 109.342 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.902 HD11 HD21 ' A' ' 57' ' ' LEU . 0.0 OUTLIER -61.97 -9.69 3.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.365 179.917 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.577 ' O ' ' CG ' ' A' ' 75' ' ' HIS . 4.4 t60 65.84 20.49 11.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 0.0 109.562 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.883 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -53.68 -101.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 109.228 -179.943 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.416 ' C ' ' O ' ' A' ' 76' ' ' ALA . 16.1 t . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.46 1.1 . . . . 0.0 108.285 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . 0.411 ' C ' ' N ' ' A' ' 3' ' ' ILE . . . . . . . . 0 CA--C 1.53 1.01 0 N-CA-C 111.011 -0.835 . . . . 0.0 111.011 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' GLU . . . . . 0.428 ' O ' ' C ' ' A' ' 3' ' ' ILE . 5.4 mt-10 -46.76 -22.4 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 0.751 . . . . 0.0 110.287 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 2' ' ' GLU . 3.9 mm -38.64 -51.77 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.429 1.081 . . . . 0.0 109.282 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LEU . . . . . 0.6 HD13 ' CB ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER 176.54 55.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.547 1.155 . . . . 0.0 109.275 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' CYS . . . . . 0.406 ' HB2' ' O ' ' A' ' 1' ' ' GLY . 0.1 OUTLIER -107.59 -57.3 2.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 108.312 179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -81.32 -15.14 56.3 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' CB ' HD13 ' A' ' 4' ' ' LEU . 0.0 OUTLIER -67.07 -69.1 0.33 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 13.9 p -56.41 -55.71 30.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 108.241 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' THR . . . . . 1.042 HG23 ' HB3' ' A' ' 67' ' ' ALA . 22.2 m -50.03 -21.15 1.14 Allowed 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.531 1.144 . . . . 0.0 110.363 -179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -77.39 -35.2 38.01 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 0.0 110.993 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.96 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.1 OUTLIER -84.07 -39.17 19.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.467 0.745 . . . . 0.0 109.259 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.607 ' N ' HD12 ' A' ' 11' ' ' LEU . 43.4 mm -49.92 -53.69 9.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.337 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ASN . . . . . . . . . . . . . 16.2 m-20 -56.72 -32.34 65.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 0.0 109.376 179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' THR . . . . . 0.555 ' O ' ' N ' ' A' ' 18' ' ' LEU . 0.8 OUTLIER -70.63 -27.67 64.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 110.371 179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.79 HD22 HG22 ' A' ' 27' ' ' VAL . 67.5 mt -67.92 -27.06 66.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 109.354 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.576 ' O ' HG21 ' A' ' 20' ' ' THR . 1.2 mt-10 -69.72 -26.78 64.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 0.0 110.289 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ASN . . . . . . . . . . . . . 46.0 t30 -109.79 -16.7 13.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.352 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 1.053 HD23 HD11 ' A' ' 19' ' ' LEU . 7.7 tp -44.81 -85.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.551 1.157 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 1.053 HD11 HD23 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -116.56 -55.6 2.36 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.119 . . . . 0.0 109.276 -179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' THR . . . . . 0.576 HG21 ' O ' ' A' ' 16' ' ' GLU . 5.1 t 32.87 38.31 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.489 1.118 . . . . 0.0 110.425 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.452 ' N ' ' O ' ' A' ' 19' ' ' LEU . 0.6 OUTLIER 176.82 -41.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 110.401 179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.45 ' CB ' ' HB3' ' A' ' 19' ' ' LEU . 0.2 OUTLIER -53.04 -54.75 30.68 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 179.94 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.727 ' O ' ' HB3' ' A' ' 24' ' ' ALA . . . 173.63 -29.52 0.09 OUTLIER Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.511 1.132 . . . . 0.0 111.025 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ALA . . . . . 0.727 ' HB3' ' O ' ' A' ' 23' ' ' GLY . . . 89.76 14.35 0.05 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 0.766 . . . . 0.0 109.285 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 86.3 m-20 -84.97 -43.21 14.2 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 0.0 109.331 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.722 ' CG ' HD21 ' A' ' 19' ' ' LEU . 0.0 OUTLIER -64.49 -15.24 60.46 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.279 -179.933 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' VAL . . . . . 0.79 HG22 HD22 ' A' ' 15' ' ' LEU . 0.3 OUTLIER -64.46 -53.01 47.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.087 . . . . 0.0 109.311 179.949 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.55 ' N ' ' CG1' ' A' ' 27' ' ' VAL . 0.3 OUTLIER -68.14 -12.51 61.04 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.507 1.129 . . . . 0.0 109.365 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -84.06 -35.98 23.39 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.389 1.056 . . . . 0.0 109.286 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.715 ' CZ ' HD12 ' A' ' 34' ' ' LEU . 0.7 OUTLIER -91.18 -25.32 19.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 110.984 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.66 HD12 HG13 ' A' ' 27' ' ' VAL . 55.2 mt -74.81 -31.95 27.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.281 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.462 ' O ' ' N ' ' A' ' 36' ' ' ASN . 0.4 OUTLIER -72.05 -48.92 40.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 109.994 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -57.45 -38.52 74.59 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 110.022 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.715 HD12 ' CZ ' ' A' ' 30' ' ' TYR . 8.8 mt -75.46 -51.26 13.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.56 1.162 . . . . 0.0 109.373 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' CYS . . . . . 0.417 ' HB2' ' O ' ' A' ' 31' ' ' ILE . 4.0 t -64.39 -14.04 54.31 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ASN . . . . . 0.462 ' N ' ' O ' ' A' ' 32' ' ' SER . 22.0 t-20 -78.81 54.46 1.54 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.599 1.187 . . . . 0.0 109.312 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -164.81 45.9 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 109.319 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 0.827 ' HA ' HD13 ' A' ' 42' ' ' ILE . . . -114.56 -100.79 0.43 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.391 1.057 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 54.59 48.15 21.05 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.017 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' GLY . . . . . 0.486 ' O ' ' CB ' ' A' ' 43' ' ' ALA . . . -171.66 -138.57 2.58 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.509 1.131 . . . . 0.0 110.994 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.449 ' C ' ' CD1' ' A' ' 41' ' ' PHE . 3.2 t80 -56.54 -27.84 58.6 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 110.998 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.827 HD13 ' HA ' ' A' ' 38' ' ' ALA . 0.1 OUTLIER -87.52 -11.31 10.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.473 1.108 . . . . 0.0 109.326 179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ALA . . . . . 0.486 ' CB ' ' O ' ' A' ' 40' ' ' GLY . . . -37.33 -60.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.265 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' THR . . . . . 0.471 ' O ' ' CG ' ' A' ' 48' ' ' LYS . 21.8 m -66.07 -25.05 66.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.442 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.896 HD13 ' HA ' ' A' ' 76' ' ' ALA . 1.5 mt -69.23 -39.73 78.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 109.263 -179.899 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.421 ' O ' ' HG ' ' A' ' 50' ' ' LEU . 4.4 t -68.45 -61.02 2.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.491 1.119 . . . . 0.0 108.347 179.923 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' THR . . . . . . . . . . . . . 54.8 m -58.28 -15.39 10.01 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.458 1.099 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' LYS . . . . . 0.471 ' CG ' ' O ' ' A' ' 44' ' ' THR . 2.9 mmtm -65.97 -59.82 3.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' VAL . . . . . 0.721 HG22 HD11 ' A' ' 57' ' ' LEU . 2.1 t -50.56 -46.24 27.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 109.274 -179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.486 HD23 ' N ' ' A' ' 50' ' ' LEU . 0.6 OUTLIER -58.23 -54.02 51.71 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.486 1.116 . . . . 0.0 109.301 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -52.58 -40.64 62.83 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' PHE . . . . . 0.601 ' CE1' ' CD ' ' A' ' 73' ' ' LYS . 57.4 t80 -71.87 -55.43 7.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 111.043 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' GLY . . . . . 0.447 ' O ' ' N ' ' A' ' 56' ' ' LYS . . . 124.04 105.85 1.69 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.468 1.105 . . . . 0.0 110.985 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' ILE . . . . . 0.573 ' CG2' HD13 ' A' ' 31' ' ' ILE . 0.9 OUTLIER -45.9 -39.08 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.438 0.728 . . . . 0.0 109.265 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.9 m-20 -62.74 -40.35 96.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.452 1.095 . . . . 0.0 109.288 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LYS . . . . . 0.492 ' HB2' ' CE2' ' A' ' 52' ' ' PHE . 15.1 mmtt -58.83 -54.4 47.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . 0.736 HD23 ' CG2' ' A' ' 70' ' ' ILE . 0.2 OUTLIER -45.05 -42.58 8.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 0.0 109.266 -179.992 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' ILE . . . . . 0.452 HD11 HG21 ' A' ' 27' ' ' VAL . 42.7 mt -69.66 -37.15 73.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 109.268 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 56' ' ' LYS . 0.1 OUTLIER -61.58 -42.06 98.3 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 110.195 -179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.756 HD12 ' CD1' ' A' ' 70' ' ' ILE . 6.7 mt -59.62 -55.3 36.19 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.501 1.125 . . . . 0.0 109.267 -179.891 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.588 HD11 HG22 ' A' ' 12' ' ' ILE . 0.0 OUTLIER -50.96 -49.14 28.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 109.321 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.416 ' N ' HG22 ' A' ' 61' ' ' ILE . 1.1 mm-40 -50.36 -38.22 41.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.113 . . . . 0.0 110.301 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.49 ' O ' ' CB ' ' A' ' 64' ' ' LYS . 7.2 t0 -71.16 -67.24 0.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.572 1.17 . . . . 0.0 109.273 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' LYS . . . . . 0.49 ' CB ' ' O ' ' A' ' 63' ' ' ASP . 1.5 mtpt 164.44 41.87 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 0.0 109.297 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' VAL . . . . . 0.658 HG21 ' HB3' ' A' ' 60' ' ' LEU . 20.1 t -104.21 113.51 41.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.467 1.105 . . . . 0.0 109.317 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . 0.432 ' O ' ' HB ' ' A' ' 70' ' ' ILE . 1.0 OUTLIER -49.94 -179.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.428 1.08 . . . . 0.0 109.27 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 1.042 ' HB3' HG23 ' A' ' 9' ' ' THR . . . -82.58 -38.58 23.45 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -75.3 -47.87 25.84 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.394 1.059 . . . . 0.0 109.335 179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 72' ' ' ALA . . . -52.94 -39.65 63.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.501 1.126 . . . . 0.0 109.323 179.933 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.756 ' CD1' HD12 ' A' ' 60' ' ' LEU . 0.0 OUTLIER -69.91 -45.51 76.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.162 . . . . 0.0 109.3 -179.942 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' CYS . . . . . 0.831 ' SG ' ' HB3' ' A' ' 76' ' ' ALA . 0.8 OUTLIER -65.05 -12.04 46.16 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 108.302 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' ALA . . . . . 0.613 ' HB3' ' O ' ' A' ' 69' ' ' ALA . . . -77.84 -47.93 17.67 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' LYS . . . . . 0.747 ' HE3' HD11 ' A' ' 60' ' ' LEU . 10.1 ttmm -50.3 -60.45 2.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.443 1.09 . . . . 0.0 109.22 -179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.488 ' O ' ' C ' ' A' ' 75' ' ' HIS . 0.0 OUTLIER -79.05 15.37 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 0.0 109.313 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' HIS . . . . . 0.488 ' C ' ' O ' ' A' ' 74' ' ' ILE . 1.3 m80 33.22 42.84 0.04 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.456 1.097 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' ALA . . . . . 0.896 ' HA ' HD13 ' A' ' 45' ' ' LEU . . . -80.05 1.87 26.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' CYS . . . . . 0.494 ' O ' ' CD1' ' A' ' 45' ' ' LEU . 40.7 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 108.351 -179.979 . . . . . . . . 1 1 . 1 stop_ save_