data_2fqh_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 2fqh _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.465 0.174 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m -114.96 112.91 23.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -143.18 113.59 7.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.447 ' O ' ' CG1' ' A' ' 4' ' ' VAL . 1.2 t -132.38 110.27 16.0 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.553 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -139.59 122.47 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.206 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.412 HG13 ' CB ' ' A' ' 84' ' ' LYS . 1.2 mp -128.99 139.93 50.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 p -139.55 122.46 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.349 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.435 HG21 ' NH2' ' A' ' 63' ' ' ARG . 12.5 t -121.75 128.51 75.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -117.88 110.4 17.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.416 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 59.16 52.17 54.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 10' ' ' GLY . 26.5 ptt180 36.48 57.0 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.292 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -85.28 154.73 21.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -121.82 179.25 4.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.1 -16.73 1.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 111.008 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -96.96 -179.94 4.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 0.745 . . . . 0.0 110.039 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 25.2 mtmm -86.37 15.97 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 19.4 p -66.02 -15.1 62.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mmmm -54.18 -55.24 29.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.46 -126.19 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.566 1.166 . . . . 0.0 111.038 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 57.3 m -119.84 171.42 8.43 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.293 -1.002 . . . . 0.0 108.293 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -70.48 -40.87 73.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.2 tp -63.32 -59.97 4.01 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 37.2 m -149.68 152.19 34.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 108.326 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -112.65 91.84 0.61 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.9 -18.56 17.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -120.24 177.83 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.424 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -138.49 163.65 31.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 145.37 123.69 1.62 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.568 1.167 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 54.3 p30 -108.22 -0.87 20.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 0.779 . . . . 0.0 109.339 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 32.2 m-85 -52.51 -31.83 37.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.588 ' CG ' ' CB ' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -90.98 -179.82 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.604 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.16 161.38 13.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.416 ' N ' ' HD2' ' A' ' 33' ' ' ASP . 0.4 OUTLIER -138.27 140.75 39.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 30.6 m-85 -89.98 -180.0 5.83 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.085 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.3 pp -56.46 -14.67 3.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -81.61 18.81 10.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.128 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.8 OUTLIER 29.93 61.44 0.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -149.91 150.98 32.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.574 HD23 ' CD1' ' A' ' 41' ' ' PHE . 0.0 OUTLIER -116.23 128.44 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.464 ' O ' ' CB ' ' A' ' 44' ' ' ASP . 37.1 p90 -102.18 23.54 11.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 110.968 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.588 ' CB ' ' CG ' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -95.7 -8.05 35.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -94.15 -60.02 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 108.265 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.416 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.1 OUTLIER -110.08 -59.9 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.452 1.095 . . . . 0.0 108.322 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.494 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.08 15.02 8.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.7 mm -104.1 -62.75 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.9 p -91.97 -10.55 38.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 108.323 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.99 164.84 11.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 70.09 60.47 0.25 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 0.0 109.349 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -84.22 151.4 24.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -91.76 1.86 56.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 111.089 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.6 tpt -52.46 -19.66 2.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.541 1.151 . . . . 0.0 110.921 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 4.3 m120 -90.05 -174.98 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 109.248 -179.925 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 2.5 mtt -84.99 152.87 23.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 67.7 mmm -53.24 -35.19 59.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 110.981 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -45.17 -35.01 2.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.442 ' CG ' ' N ' ' A' ' 57' ' ' ALA . 4.3 pt-20 -45.03 -43.09 9.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.442 ' N ' ' CG ' ' A' ' 56' ' ' GLU . . . -65.06 -50.83 64.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' ALA . 4.8 m-85 -54.37 -39.79 67.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.27 -54.59 8.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.405 ' CD2' ' N ' ' A' ' 61' ' ' THR . 0.1 OUTLIER -49.48 -54.39 18.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.629 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.405 ' N ' ' CD2' ' A' ' 60' ' ' HIS . 16.4 m -62.29 -35.09 77.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 110.417 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' PHE . . . -64.15 -53.23 52.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.435 ' NH2' HG21 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -80.96 9.64 6.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -77.78 -47.39 19.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.6 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.09 -61.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 1.4 t -95.08 -153.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -134.96 136.67 42.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -143.73 140.07 29.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.503 ' C ' ' CD1' ' A' ' 69' ' ' LEU . 0.1 OUTLIER -135.06 130.06 35.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 8.4 m80 -144.01 139.96 29.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.601 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.522 ' C ' ' CD1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.96 129.92 51.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.99 139.65 27.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.23 5.39 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.85 138.62 27.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 0.751 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 48.7 t80 -68.7 -6.67 27.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.146 . . . . 0.0 111.013 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 9.6 mt-30 -99.61 -15.36 18.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.6 tt -45.14 -61.98 1.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 33.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.566 1.166 . . . . 0.0 110.941 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 48.02 52.72 12.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -115.22 119.45 36.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.095 . . . . 0.0 109.343 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 24.6 m -117.3 111.56 35.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.29 119.4 30.02 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tt -115.17 110.45 19.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.189 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.412 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -124.34 120.0 30.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.514 HD22 ' N ' ' A' ' 101' ' ' VAL . 0.2 OUTLIER -115.01 114.88 25.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.241 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.03 119.98 4.82 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.469 1.106 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -118.07 118.27 31.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 31.4 t70 -147.55 142.11 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.401 1.063 . . . . 0.0 109.334 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.1 tpp180 -155.97 155.04 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -155.08 167.91 28.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.88 -28.95 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -57.46 -28.6 63.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -90.22 143.29 26.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 34.4 m -110.84 -24.65 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.643 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 2.2 mmtt -76.32 -24.89 54.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.711 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 18.4 p90 34.07 79.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -91.15 157.21 24.81 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 111.059 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -6.92 18.65 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.461 1.769 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 53.45 71.12 0.75 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -123.83 169.37 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.514 ' N ' HD22 ' A' ' 85' ' ' ASN . 0.3 OUTLIER -45.15 -35.32 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 7.3 tt -45.32 -38.21 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.94 -48.54 70.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -50.42 -48.04 56.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 107' ' ' ILE . 0.6 OUTLIER -56.69 -35.06 68.03 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 0.0 111.045 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.457 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -38.41 -31.34 0.05 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.481 1.113 . . . . 0.0 109.345 -179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.471 HG22 ' CG2' ' A' ' 71' ' ' ILE . 3.2 tt -39.61 -30.08 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.457 ' N ' ' C ' ' A' ' 106' ' ' LYS . 71.4 p -136.05 -45.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 110.445 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.4 t0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.633 1.208 . . . . 0.0 109.286 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.542 0.21 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.95 110.03 5.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.968 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -142.42 138.64 31.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.262 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.55 ' CG2' ' CD2' ' A' ' 35' ' ' LEU . 9.0 p -118.47 110.87 31.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -120.21 126.95 51.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.3 tp -144.49 120.68 4.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 8.6 p -138.91 113.13 7.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.427 1.079 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -132.08 117.73 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.17 126.56 54.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.455 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 62.41 49.88 69.94 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.493 1.12 . . . . 0.0 111.055 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.3 OUTLIER 34.09 60.0 0.57 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 0.718 . . . . 0.0 110.261 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.48 128.35 49.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.616 1.197 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -149.52 153.04 36.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.65 44.86 0.44 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -144.06 -179.98 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 110.064 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.438 ' C ' ' N ' ' A' ' 18' ' ' LYS . 4.6 tttp -70.18 -6.87 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 109.244 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 6.7 m -40.79 -28.32 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 110.073 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 16' ' ' LYS . 41.3 mttt -50.69 -23.45 2.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -79.11 -167.96 34.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 179.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.2 m -96.52 170.7 9.03 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.89 -33.58 75.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 10.0 mt -81.71 -59.75 2.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -149.15 175.38 11.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.331 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -98.94 118.98 6.34 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.83 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.335 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 90.4 m -116.93 162.87 17.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 110.386 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -139.21 126.67 21.64 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -164.42 143.63 8.71 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -15.0 33.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 0.761 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.406 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 10.9 t80 -79.82 -0.11 33.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.943 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.408 ' CB ' ' HG ' ' A' ' 39' ' ' LEU . 1.9 m80 -92.1 176.19 6.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.561 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.575 ' HB3' ' CD2' ' A' ' 60' ' ' HIS . . . -106.59 132.14 52.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.03 150.83 23.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.573 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 10.0 m-85 -122.29 171.99 8.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.546 1.153 . . . . 0.0 110.968 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.55 ' CD2' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER -51.32 -22.11 2.63 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 179.959 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.511 ' N ' ' CD1' ' A' ' 35' ' ' LEU . . . -82.34 13.03 42.27 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.418 ' HG3' ' O ' ' A' ' 36' ' ' GLY . 7.2 pt-20 39.49 51.51 2.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 0.0 110.32 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 36' ' ' GLY . 41.7 m-20 -139.43 170.41 15.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.408 ' HG ' ' CB ' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -115.48 117.94 31.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.236 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.493 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.04 20.67 18.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 111.038 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.67 -0.13 18.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -96.93 -55.67 2.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.08 . . . . 0.0 108.253 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.441 ' O ' ' CD1' ' A' ' 45' ' ' ILE . 4.2 p -110.02 -51.94 2.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.438 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 57.79 15.85 3.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.441 ' CD1' ' O ' ' A' ' 43' ' ' CYS . 1.1 mp -103.51 -62.22 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 13.8 p -91.46 -10.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.429 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.01 164.88 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 78.78 65.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.4 134.23 34.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -77.38 1.07 20.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 111.004 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 17.0 ptm -54.32 -23.78 16.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -92.38 -176.61 4.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.454 1.096 . . . . 0.0 109.261 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.33 166.55 16.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.5 tmm? -65.0 -48.62 73.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -48.16 -38.17 17.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.533 ' HB3' ' CD1' ' A' ' 35' ' ' LEU . 5.4 mm-40 -45.16 -53.88 7.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.562 1.164 . . . . 0.0 110.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.573 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -35.03 79.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -62.21 -35.68 79.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.563 1.165 . . . . 0.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.459 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 41.3 tptt -45.99 -38.48 7.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.575 ' CD2' ' HB3' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -59.06 -54.17 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.2 m -61.89 -34.99 77.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.403 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.464 ' HB2' ' CB ' ' A' ' 68' ' ' GLU . . . -63.37 -55.07 27.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.411 ' CD ' ' O ' ' A' ' 63' ' ' ARG . 0.4 OUTLIER -77.56 9.39 3.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -78.59 -55.24 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.597 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -114.67 -54.15 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.431 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.8 m -94.92 -160.47 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -135.08 130.04 34.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.464 ' CB ' ' HB2' ' A' ' 62' ' ' ALA . 2.5 tm-20 -144.98 140.05 27.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 110.317 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.554 ' N ' ' CD1' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.04 130.07 35.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.117 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.5 t-80 -144.96 140.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.632 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 59.3 mt -135.1 129.99 51.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.02 139.82 27.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 109.335 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.0 129.93 5.29 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -144.92 140.03 28.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -61.76 -14.26 30.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 -97.04 -14.65 21.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.0 tt -46.16 -45.87 16.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . 0.461 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 138.1 -9.65 3.58 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.051 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 12.6 mmt180 81.35 52.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -114.99 120.01 38.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.416 ' O ' ' CG1' ' A' ' 81' ' ' VAL . 1.2 t -115.08 109.96 30.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 109.333 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.463 ' CD1' ' HA2' ' A' ' 36' ' ' GLY . 51.0 mt -125.01 120.01 30.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.245 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -115.01 110.18 19.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.6 tptm -124.93 119.92 30.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.263 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -115.11 119.38 36.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.434 1.084 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.02 119.61 4.7 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -121.22 113.55 20.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 0.751 . . . . 0.0 110.348 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.24 139.55 22.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -139.05 120.39 14.87 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -131.92 169.56 16.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -24.56 63.61 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -72.78 -19.72 61.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.157 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 87.1 m-85 -114.59 144.13 43.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.461 ' O ' ' CE1' ' A' ' 96' ' ' PHE . 15.6 m -103.18 -34.16 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.545 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.05 -26.03 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.545 ' CG ' ' O ' ' A' ' 95' ' ' LYS . 15.1 p90 40.37 62.18 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 68.38 172.47 7.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -40.8 0.77 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.553 1.817 . . . . 0.0 110.943 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 127.2 -84.18 0.34 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -119.56 173.15 7.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 0.745 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 94.0 t -61.4 -48.77 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 14.1 pt -46.02 -35.09 2.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 109.221 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 50.8 mmtt -64.88 -54.99 22.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -35.14 2.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.432 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.2 OUTLIER -47.31 -38.45 12.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -39.78 -31.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.432 ' N ' ' C ' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -42.65 -28.46 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.425 ' N ' HG23 ' A' ' 107' ' ' ILE . 1.0 OUTLIER -136.51 -57.26 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.379 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.424 ' CB ' ' CD1' ' A' ' 105' ' ' PHE . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.448 0.166 . . . . 0.0 111.048 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.1 p -140.44 131.26 25.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.423 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 1.5 pm0 -145.0 131.95 20.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.1 p -115.75 126.06 73.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.592 1.182 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -140.2 138.32 35.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.351 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.468 ' CG2' ' HE3' ' A' ' 59' ' ' LYS . 4.2 tp -137.66 135.08 46.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 4.8 p -143.83 119.73 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.6 t -136.98 110.09 8.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.5 111.49 20.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.916 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.18 8.25 33.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 35.3 ttt-85 49.92 59.11 4.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 0.763 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -109.49 154.99 21.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.08 155.38 43.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.03 61.75 0.03 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 52.9 p -147.86 -179.92 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 0.725 . . . . 0.0 110.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -83.49 16.01 2.8 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.1 p -82.24 12.18 4.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.987 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -83.62 -27.88 28.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.386 1.054 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' O ' ' A' ' 39' ' ' LEU . . . -77.8 -148.83 3.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.3 m -88.52 172.09 9.59 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -75.6 -31.62 59.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -84.72 -59.75 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.6 p -115.4 172.8 6.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.347 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -140.64 78.71 0.29 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.44 1.088 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -43.12 4.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.582 0.813 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 30.5 m -90.11 178.69 6.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -145.0 165.63 27.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 108.026 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 167.94 83.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.9 p30 -77.05 -3.23 38.08 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 0.762 . . . . 0.0 109.368 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 94.8 m-85 -58.98 -25.28 63.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.71 ' CG ' ' CG ' ' A' ' 41' ' ' PHE . 0.1 OUTLIER -110.34 -179.86 3.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.427 ' HB1' ' ND1' ' A' ' 60' ' ' HIS . . . -103.27 170.3 8.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 44.0 p-10 -117.29 159.71 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.446 ' O ' ' N ' ' A' ' 37' ' ' GLU . 22.8 m-85 -90.9 177.02 6.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.971 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.423 ' HB3' ' OE1' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -51.36 -23.36 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.217 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -86.14 14.73 52.65 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.492 ' CG ' HD12 ' A' ' 82' ' ' LEU . 10.4 pt-20 40.04 66.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.776 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -144.71 145.6 31.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.438 ' O ' ' O ' ' A' ' 19' ' ' GLY . 1.4 tm? -105.91 121.22 43.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.478 ' CG ' ' HB3' ' A' ' 48' ' ' ALA . 14.7 p90 -104.6 -15.72 15.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 111.024 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.71 ' CG ' ' CG ' ' A' ' 31' ' ' HIS . 52.7 t80 -59.6 -14.38 13.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 110.973 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -68.05 -59.67 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 108.328 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' HD11 ' A' ' 45' ' ' ILE . 92.5 m -110.14 -60.1 1.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 108.307 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.515 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 76.37 14.95 2.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.426 HD11 ' O ' ' A' ' 43' ' ' CYS . 1.7 mp -103.68 -62.41 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.1 p -94.83 -10.59 30.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 108.354 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.99 169.27 9.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.333 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.478 ' HB3' ' CG ' ' A' ' 40' ' ' PHE . . . 68.63 64.19 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.424 1.077 . . . . 0.0 109.324 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.02 145.24 28.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -77.46 -13.86 59.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.33 -21.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.093 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.415 ' HB3' ' CD ' ' A' ' 56' ' ' GLU . 5.7 m120 -87.29 173.66 9.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.414 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 2.4 ttm -85.03 158.45 20.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.926 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 55' ' ' ASP . 5.1 ptt? -64.65 -42.55 95.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . 0.421 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.0 OUTLIER -45.29 -35.31 3.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 109.368 179.945 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.423 ' OE1' ' HB3' ' A' ' 35' ' ' LEU . 6.3 mt-10 -45.36 -46.88 13.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.439 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -65.0 -44.99 87.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.251 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -47.42 -41.13 19.53 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 111.011 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.468 ' HE3' ' CG2' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.27 -45.28 11.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.371 1.045 . . . . 0.0 109.275 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.465 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 8.2 t60 -54.62 -54.71 37.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.403 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 24.2 m -64.78 -35.4 80.96 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.438 1.086 . . . . 0.0 110.35 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.488 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -61.65 -53.5 55.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -74.88 10.25 1.52 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.425 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.0 t60 -74.91 -61.44 1.88 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.577 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -113.69 -53.94 2.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.494 ' CG1' ' N ' ' A' ' 67' ' ' ASP . 0.4 OUTLIER -95.27 -161.49 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . 0.494 ' N ' ' CG1' ' A' ' 66' ' ' VAL . 3.1 p-10 -136.57 137.47 40.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 52.5 mm-40 -144.83 139.99 28.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.362 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.409 HD22 ' N ' ' A' ' 69' ' ' LEU . 2.1 pt? -134.93 129.95 35.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -145.0 140.08 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.608 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.466 ' CD1' HG23 ' A' ' 107' ' ' ILE . 0.1 OUTLIER -135.17 130.38 51.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -144.86 139.94 28.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 132.36 6.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.519 1.137 . . . . 0.0 110.985 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -143.58 137.96 28.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.743 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.9 p90 -61.4 -12.42 14.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.949 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -107.09 -8.34 16.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.1 tp -54.42 -43.39 71.49 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 148.79 -19.16 1.26 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . 0.524 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 2.4 ttt-85 86.56 52.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -120.48 119.98 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.456 ' C ' HD23 ' A' ' 82' ' ' LEU . 2.4 p -115.03 110.01 30.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.25 -179.901 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.492 HD12 ' CG ' ' A' ' 37' ' ' GLU . 4.5 mm? -119.19 119.99 35.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 62.6 tp -115.05 110.12 19.09 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.219 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -124.28 119.98 30.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.503 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -114.98 110.0 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -119.38 119.62 4.35 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.484 1.115 . . . . 0.0 110.949 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -116.78 116.87 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 110.327 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -150.71 117.62 5.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.238 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -139.29 134.78 33.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -119.25 158.62 25.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.244 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.38 -8.54 54.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.355 179.914 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -80.56 4.52 18.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 111.055 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.6 m-30 -110.67 142.84 42.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 111.038 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 80.6 t -93.33 -30.64 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.33 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 58.87 56.54 4.03 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 110.965 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -135.03 117.24 1.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.588 1.18 . . . . 0.0 111.053 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 160.11 40.66 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -125.9 95.99 0.47 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -91.65 175.09 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.758 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.503 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 10.3 m -53.66 -41.17 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.494 ' CG2' ' N ' ' A' ' 103' ' ' LYS . 1.2 tp -64.69 -51.72 63.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.494 ' N ' ' CG2' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -60.35 -45.94 91.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.512 ' O ' ' CG2' ' A' ' 107' ' ' ILE . 14.2 tt0 -51.51 -37.07 47.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.444 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.1 OUTLIER -65.0 -35.04 79.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 110.956 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.444 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -36.85 -35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.512 ' CG2' ' O ' ' A' ' 104' ' ' GLU . 1.1 tp -39.7 -34.41 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 76.8 p -136.07 -45.25 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.4 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.0 mtp . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.514 0.197 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' SER . . . . . 0.403 ' O ' ' CA ' ' A' ' 73' ' ' GLY . 0.0 OUTLIER -127.31 116.56 20.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.938 -179.948 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -144.87 127.65 16.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.9 p -114.96 123.02 70.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . 0.409 ' OD1' ' CD1' ' A' ' 71' ' ' ILE . 1.8 m-80 -129.22 119.35 23.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.457 ' CG1' ' HA ' ' A' ' 35' ' ' LEU . 1.1 mp -133.78 136.77 53.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.0 p -143.69 118.51 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.454 HG22 ' CE ' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -129.74 123.04 56.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -136.87 118.6 15.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.432 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 100.43 22.1 11.99 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.145 . . . . 0.0 110.989 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.432 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 35.87 59.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 0.74 . . . . 0.0 110.285 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.525 ' N ' ' NH2' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -123.86 154.37 39.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.484 ' HB1' ' CE ' ' A' ' 18' ' ' LYS . . . -111.04 145.21 38.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.394 1.059 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.13 24.13 0.46 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.102 . . . . 0.0 110.959 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.9 t -151.07 161.88 41.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.004 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -71.88 -4.22 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 95.1 p -47.06 -34.63 6.0 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.484 ' CE ' ' HB1' ' A' ' 13' ' ' ALA . 4.1 mmtt -53.93 -23.8 14.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.28 -116.49 0.02 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.8 m -135.35 162.57 32.23 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.54 -57.19 13.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.419 HD23 ' N ' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.76 -59.76 4.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 109.394 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -142.58 170.34 15.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.8 96.11 0.19 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.87 -6.19 15.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 0.785 . . . . 0.0 109.354 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 9.2 t -105.94 -179.98 4.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.385 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -151.22 154.17 36.33 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.44 ' O ' ' NZ ' ' A' ' 18' ' ' LYS . . . 173.4 124.69 0.8 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.555 1.159 . . . . 0.0 110.964 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HA ' ' NZ ' ' A' ' 18' ' ' LYS . 18.4 t0 -94.99 -7.78 38.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 0.816 . . . . 0.0 109.366 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 72.6 m-85 -79.31 0.03 30.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.445 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 3.0 m-70 -108.85 170.72 7.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.604 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -123.67 127.32 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.413 ' OD1' ' N ' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -99.43 165.23 11.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.14 . . . . 0.0 109.316 179.914 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.481 ' HB3' ' CA ' ' A' ' 56' ' ' GLU . 2.5 m-85 -124.44 179.43 4.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.472 HD21 ' CD ' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -56.1 -17.05 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.043 . . . . 0.0 109.355 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -76.12 4.67 46.2 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.486 1.116 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 44.76 53.76 7.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.548 0.793 . . . . 0.0 110.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -150.03 173.91 13.32 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.442 HD13 ' CB ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -137.84 118.81 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.467 ' O ' ' CG ' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -104.48 19.97 19.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.984 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.445 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.39 -0.19 20.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -103.05 -59.92 1.63 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.412 ' C ' ' CG ' ' A' ' 44' ' ' ASP . 1.2 m -105.81 -53.58 2.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.323 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.412 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 62.53 15.03 7.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 11.1 mm -104.02 -61.27 2.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.47 1.107 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 20.3 p -90.68 -10.7 42.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.1 169.76 8.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 77.75 64.97 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 21.3 mm-40 -84.03 140.78 31.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 110.254 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -78.09 -8.2 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.597 1.185 . . . . 0.0 110.984 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -71.12 -5.58 32.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.7 m120 -100.45 170.77 8.17 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.402 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.08 160.01 20.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.074 . . . . 0.0 111.017 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -35.16 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -44.98 -35.76 3.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.481 ' CA ' ' HB3' ' A' ' 34' ' ' PHE . 1.3 mp0 -44.94 -54.88 6.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.24 -52.65 57.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.41 -47.31 13.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.401 1.063 . . . . 0.0 110.936 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.472 ' CD ' HD21 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -45.25 -48.27 12.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.478 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -47.49 -55.07 9.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.586 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.478 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.7 m -54.59 -35.37 63.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.46 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.435 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -75.38 -47.45 27.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.525 ' NH2' ' N ' ' A' ' 12' ' ' GLU . 7.0 ttt180 -73.41 8.24 1.87 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.133 . . . . 0.0 110.31 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.435 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.4 t60 -80.02 -54.41 5.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.581 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -115.02 -53.94 2.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.4 ' O ' ' O ' ' A' ' 62' ' ' ALA . 20.6 m -94.93 -158.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -135.14 139.94 45.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -138.83 140.01 38.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.463 ' O ' ' CD2' ' A' ' 70' ' ' HIS . 0.0 OUTLIER -135.05 130.01 34.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 69' ' ' LEU . 33.0 m170 -144.95 140.03 27.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 109.591 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.409 ' CD1' ' OD1' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -134.98 129.97 51.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -144.99 139.97 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . 0.403 ' CA ' ' O ' ' A' ' 2' ' ' SER . . . -134.97 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -145.01 139.85 27.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.638 0.846 . . . . 0.0 109.241 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -73.09 -3.0 23.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -109.64 -15.03 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.371 1.045 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.5 tp -45.02 -64.86 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 150.62 34.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 47.83 53.03 11.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.763 . . . . 0.0 110.371 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -115.56 113.63 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 2.7 p -124.92 111.16 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.483 ' CD2' ' N ' ' A' ' 82' ' ' LEU . 0.4 OUTLIER -125.02 119.86 29.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 22.1 tp -115.49 112.03 21.64 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.448 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.9 OUTLIER -124.56 120.02 30.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -115.05 120.0 38.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.248 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.9 119.56 4.69 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.52 1.138 . . . . 0.0 111.042 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' A' ' 99' ' ' GLY . 7.3 mt-10 -121.89 119.96 33.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.399 0.705 . . . . 0.0 110.306 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -120.11 116.32 25.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.54 ' NH2' ' CD1' ' A' ' 93' ' ' TYR . 3.0 mmp_? -135.96 141.81 44.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.246 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.4 mt -143.01 159.47 42.18 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.408 1.068 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.84 -25.02 2.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -66.72 -29.18 69.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.982 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . 0.54 ' CD1' ' NH2' ' A' ' 89' ' ' ARG . 2.1 m-85 -84.81 126.85 33.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.563 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 30.9 m -103.89 -1.24 9.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.559 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -83.96 -25.5 30.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.563 ' CE2' ' O ' ' A' ' 94' ' ' VAL . 14.1 p90 40.3 46.25 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.117 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . 0.444 ' O ' ' NH1' ' A' ' 89' ' ' ARG . . . -108.33 102.72 1.76 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.454 1.096 . . . . 0.0 111.038 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 104.08 1.84 Allowed 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.531 1.806 . . . . 0.0 111.008 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . 0.491 ' O ' ' CG ' ' A' ' 87' ' ' GLU . . . -43.86 100.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.461 1.1 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.75 167.62 11.0 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.456 0.739 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.481 ' O ' ' HB3' ' A' ' 104' ' ' GLU . 16.2 m -45.28 -36.87 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.408 ' N ' HG21 ' A' ' 101' ' ' VAL . 1.7 mm -47.19 -39.47 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.03 -38.06 64.77 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.586 ' HE2' ' N ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -63.2 -49.76 72.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.621 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -45.42 -35.0 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 111.002 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.536 ' O ' ' C ' ' A' ' 107' ' ' ILE . 5.9 mttt -57.35 -14.99 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.536 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -30.12 -39.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.291 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 106' ' ' LYS . 13.6 t -175.86 -35.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 110.399 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.42 ' N ' HG22 ' A' ' 108' ' ' THR . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.565 0.221 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.9 m -115.72 127.41 55.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.026 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -144.96 131.08 19.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.432 ' O ' ' CG1' ' A' ' 4' ' ' VAL . 0.8 OUTLIER -128.8 114.45 33.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.9 p30 -143.05 123.18 13.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.49 HG13 ' CD2' ' A' ' 35' ' ' LEU . 0.6 OUTLIER -145.08 123.97 5.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.423 HG21 ' CD2' ' A' ' 69' ' ' LEU . 9.8 p -115.34 133.05 62.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.459 HG13 ' CZ ' ' A' ' 63' ' ' ARG . 58.5 t -123.93 111.02 27.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 10.2 m-80 -114.96 110.14 19.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.498 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 86.92 53.6 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.446 1.091 . . . . 0.0 111.042 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 29.91 52.89 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 0.776 . . . . 0.0 110.328 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -84.01 124.67 31.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.37 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -144.48 138.48 27.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -171.64 35.05 0.15 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.565 1.166 . . . . 0.0 111.019 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.2 p -124.89 179.89 4.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.757 . . . . 0.0 110.008 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -75.23 -2.7 29.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.1 p -47.65 -29.82 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.584 ' HD3' ' CD1' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -56.86 -17.46 9.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.408 ' HA3' ' HA2' ' A' ' 24' ' ' GLY . . . -101.13 -164.28 27.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.46 1.1 . . . . 0.0 111.024 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.437 ' C ' ' OD2' ' A' ' 38' ' ' ASP . 3.2 m -90.86 171.44 9.31 Favored 'General case' 0 C--N 1.324 -0.521 0 N-CA-C 108.361 -0.978 . . . . 0.0 108.361 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.477 ' N ' ' OD1' ' A' ' 38' ' ' ASP . . . -68.28 -43.81 76.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.456 1.097 . . . . 0.0 109.27 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.9 mp -69.91 -59.89 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 74.0 m -134.82 157.24 47.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.241 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.408 ' HA2' ' HA3' ' A' ' 19' ' ' GLY . . . -129.37 84.43 0.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.459 1.099 . . . . 0.0 110.965 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -21.46 12.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 0.0 109.297 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 88.0 m -92.74 169.05 10.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . 0.584 ' CD1' ' HD3' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -146.18 113.75 6.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 0.0 107.958 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.402 ' HA3' ' ND1' ' A' ' 31' ' ' HIS . . . -130.69 123.18 3.8 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.045 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -97.99 -35.36 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -74.05 -1.06 18.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.402 ' ND1' ' HA3' ' A' ' 28' ' ' GLY . 27.6 m170 -90.01 172.34 8.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 109.587 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.575 ' HA ' ' CE1' ' A' ' 60' ' ' HIS . . . -95.67 150.24 20.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.455 ' H ' ' CD2' ' A' ' 60' ' ' HIS . 0.7 OUTLIER -102.15 162.28 13.03 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -123.37 147.52 46.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.985 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.49 ' CD2' HG13 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -50.23 -24.42 2.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.464 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.75 36.52 3.44 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.464 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.8 pm0 33.23 57.3 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 0.757 . . . . 0.0 110.274 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.477 ' OD1' ' N ' ' A' ' 21' ' ' ALA . 11.4 t70 -149.99 158.5 44.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.41 ' O ' ' SG ' ' A' ' 42' ' ' CYS . 1.0 OUTLIER -109.37 117.9 35.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.56 ' O ' ' CD1' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -104.92 3.96 31.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 111.04 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -109.86 -0.17 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.418 1.074 . . . . 0.0 111.032 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.5 p -78.97 -58.33 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.297 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.423 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.3 p -110.12 -45.33 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 108.282 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.423 ' N ' ' SG ' ' A' ' 43' ' ' CYS . 22.8 t70 59.35 15.32 4.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -103.98 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 22.6 p -97.91 -10.2 24.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.31 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -99.96 170.03 8.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.443 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 80.01 64.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.342 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -84.08 150.64 25.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.388 1.055 . . . . 0.0 110.332 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 0.8 15.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 7.3 mtp -52.15 -34.86 46.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.415 1.072 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.429 ' ND2' ' HG3' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -106.81 -177.66 3.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 3.6 ttm -100.67 170.03 8.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.0 mpp? -65.01 -43.37 92.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . 0.571 ' HA ' ' CD2' ' A' ' 58' ' ' PHE . 9.9 m-20 -45.15 -40.2 6.84 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.506 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 0.9 OUTLIER -45.0 -51.01 10.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.99 -51.02 64.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 55' ' ' ASP . 10.8 m-30 -45.11 -39.26 5.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.506 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 5.2 tmtt? -45.0 -35.05 2.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.588 ' CE1' ' CD2' ' A' ' 64' ' ' HIS . 37.6 t-80 -64.91 -48.03 75.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.635 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.402 ' HB ' ' O ' ' A' ' 58' ' ' PHE . 18.1 m -45.18 -36.47 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.442 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.485 ' CB ' ' CB ' ' A' ' 68' ' ' GLU . . . -84.27 -47.97 10.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.459 ' CZ ' HG13 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -65.66 -4.04 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.356 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.588 ' CD2' ' CE1' ' A' ' 60' ' ' HIS . 0.1 OUTLIER -75.09 -55.27 5.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.659 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -115.11 -49.12 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.441 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.3 t -94.92 -153.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 35.1 t70 -137.57 134.51 35.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.485 ' CB ' ' CB ' ' A' ' 62' ' ' ALA . 0.7 OUTLIER -144.81 140.0 28.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.431 ' N ' ' HG3' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -134.97 130.0 35.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 3.6 t60 -140.83 140.0 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.564 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -134.94 130.01 51.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -145.01 139.98 27.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.01 5.31 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.46 1.1 . . . . 0.0 110.955 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -145.02 132.66 20.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 2.8 p90 -69.2 -5.28 21.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -110.56 -11.06 14.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 110.23 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.9 tp -50.0 -65.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 166.15 28.09 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 5.1 mmm-85 47.9 53.09 11.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.589 0.817 . . . . 0.0 110.302 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -116.82 119.08 34.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.414 ' C ' HD23 ' A' ' 82' ' ' LEU . 11.3 p -118.26 110.06 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.414 HD23 ' C ' ' A' ' 81' ' ' VAL . 2.3 mm? -121.47 120.03 33.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.79 109.93 18.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -124.96 120.03 30.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.409 ' O ' ' CG ' ' A' ' 85' ' ' ASN . 3.9 p30 -115.04 112.03 22.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.85 119.95 4.51 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.0 118.04 26.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 0.788 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -136.41 116.35 13.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.19 152.74 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mp -135.83 157.25 47.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.95 -25.87 65.54 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.127 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.79 -10.27 35.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -98.21 144.52 27.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.967 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 7.7 p -104.68 -16.28 7.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.211 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.523 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -96.63 -41.22 8.63 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.565 1.166 . . . . 0.0 109.289 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.4 p90 36.36 53.2 0.98 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.145 . . . . 0.0 110.961 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -92.23 112.31 4.19 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.485 1.115 . . . . 0.0 111.005 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 108.3 2.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.503 1.791 . . . . 0.0 110.969 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -47.6 96.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.57 1.169 . . . . 0.0 111.008 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -86.66 153.5 21.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 0.728 . . . . 0.0 109.337 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 11.1 m -49.14 -38.48 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -64.9 -52.06 58.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.496 ' O ' ' CG ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -45.34 -51.37 11.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -46.87 -52.62 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -45.04 -35.1 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.974 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -48.03 -24.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.517 1.136 . . . . 0.0 109.277 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 106' ' ' LYS . 9.1 tp -38.44 -38.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 6.9 t -138.34 -45.89 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.415 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.1 ttm . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.455 0.169 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.9 p -116.77 116.8 28.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -136.0 136.41 40.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.421 ' O ' ' CG1' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -115.04 121.41 67.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 11.4 p30 -144.23 125.61 14.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.458 ' CD1' HD23 ' A' ' 35' ' ' LEU . 4.6 mp -141.21 118.1 7.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.407 ' CB ' HD21 ' A' ' 69' ' ' LEU . 7.3 p -118.36 129.93 73.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 1.5 m -136.46 110.28 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -123.38 114.56 20.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 71.56 53.03 10.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 110.997 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.434 ' HB3' ' NH1' ' A' ' 11' ' ' ARG . 17.8 ttp-105 39.46 59.92 1.68 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.46 ' OE2' ' N ' ' A' ' 87' ' ' GLU . 12.6 tt0 -84.02 128.59 34.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.312 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.43 171.24 9.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.47 54.35 0.24 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.387 1.054 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -154.15 179.93 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 0.784 . . . . 0.0 110.007 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -82.49 11.6 5.47 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.401 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 39.0 p -80.43 -11.41 59.69 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.986 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.409 ' O ' HD21 ' A' ' 39' ' ' LEU . 8.5 mmmt -69.96 -49.83 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.145 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.44 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -72.84 -152.97 1.96 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 88.0 m -94.88 170.55 9.35 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.433 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -67.93 -49.31 62.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.89 -59.53 4.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 31.7 p -141.07 138.79 33.84 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.7 75.89 1.43 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.92 -25.01 10.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.502 0.766 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.44 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 40.9 m -90.0 166.54 13.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . 0.438 ' O ' ' CD1' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -150.47 144.17 25.22 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.983 -1.118 . . . . 0.0 107.983 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 39' ' ' LEU . . . 178.32 94.67 0.09 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.611 1.195 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -72.4 -27.29 62.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.767 . . . . 0.0 109.257 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 42.8 m-85 -58.97 -16.98 20.65 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.974 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.476 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 0.8 OUTLIER -96.83 176.41 5.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.627 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.545 ' HB2' ' CE1' ' A' ' 60' ' ' HIS . . . -105.05 146.93 28.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.45 140.5 35.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 40' ' ' PHE . 5.8 m-85 -97.59 -179.95 4.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.908 -179.912 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.458 HD23 ' CD1' ' A' ' 6' ' ' ILE . 8.1 mt -69.09 -10.72 59.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -91.81 12.91 68.19 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.401 ' CG ' ' HB3' ' A' ' 17' ' ' SER . 1.4 tt0 44.71 55.8 5.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 0.716 . . . . 0.0 110.335 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.433 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 2.6 p30 -149.65 173.83 13.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.489 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 1.1 mp -122.8 119.33 30.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.168 . . . . 0.0 109.256 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 34' ' ' PHE . 0.5 OUTLIER -105.25 21.51 17.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.987 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.476 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 25.6 t80 -109.79 0.06 18.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -107.33 -55.14 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 108.255 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.433 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -106.15 -58.81 1.87 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 108.328 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.444 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 59.07 15.14 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 17.4 mt -103.89 -62.75 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 40.4 t -90.42 -12.82 36.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 108.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.01 168.51 9.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.48 65.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -85.24 153.69 22.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -75.95 1.68 14.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.1 mtm -72.05 -3.39 22.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -99.38 163.07 12.68 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.346 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.405 ' O ' ' CD ' ' A' ' 56' ' ' GLU . 2.4 tpp -100.86 157.69 16.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 38.9 mmt -51.49 -34.95 38.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.03 -34.91 2.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.467 ' HG3' ' CD2' ' A' ' 34' ' ' PHE . 0.2 OUTLIER -45.04 -34.96 2.73 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.505 1.128 . . . . 0.0 110.244 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -65.04 -49.46 70.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 1.2 m-30 -62.31 -35.15 78.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.414 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -45.03 -42.81 8.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.545 ' CE1' ' HB2' ' A' ' 32' ' ' ALA . 13.5 m170 -64.85 -54.96 22.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 109.606 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.493 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER -58.86 -34.99 72.22 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.147 . . . . 0.0 110.426 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.467 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -57.9 -54.61 45.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.421 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -89.15 10.0 23.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.493 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 3.7 t60 -75.02 -58.81 3.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.646 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.15 -55.85 2.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.467 ' O ' ' O ' ' A' ' 62' ' ' ALA . 10.1 m -94.98 -152.99 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -139.37 131.96 28.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.435 ' CB ' ' HB3' ' A' ' 62' ' ' ALA . 1.8 tp10 -144.95 140.03 27.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.52 ' C ' ' CD1' ' A' ' 69' ' ' LEU . 1.3 tm? -135.0 131.52 37.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -144.7 139.98 28.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.619 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 2.3 tt -134.96 130.17 51.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -144.94 139.83 27.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.16 5.36 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -144.89 135.03 24.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.398 0.705 . . . . 0.0 109.296 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.4 t80 -62.45 -11.44 15.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.02 -6.92 23.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -48.68 -64.09 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 147.56 37.41 0.05 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.585 1.178 . . . . 0.0 111.048 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 48.08 52.95 12.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 110.228 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.56 117.04 29.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.424 ' O ' HD12 ' A' ' 82' ' ' LEU . 2.0 p -121.85 110.66 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.432 ' N ' HD22 ' A' ' 82' ' ' LEU . 2.8 mm? -123.1 119.93 31.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 109.205 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.12 109.98 18.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 4.4 tttt -124.89 119.83 29.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.617 1.198 . . . . 0.0 109.342 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 39.6 t-20 -115.48 118.4 33.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.77 118.42 4.0 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . 0.513 ' OE1' ' O ' ' A' ' 87' ' ' GLU . 0.5 OUTLIER -124.96 119.97 30.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 0.719 . . . . 0.0 110.334 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -142.17 150.69 41.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.278 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.401 ' HD3' ' O ' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -134.73 133.96 40.5 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 110.215 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -149.38 157.51 43.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -33.55 75.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 23.1 t80 -57.84 -28.77 64.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -87.2 138.48 31.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -95.28 -10.77 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.485 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.2 mttt -94.59 -62.79 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.6 p90 33.51 57.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.026 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -162.67 -70.34 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.455 1.097 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 58.63 4.97 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.584 1.834 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -110.15 36.98 3.97 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.04 162.62 12.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.452 HG11 ' N ' ' A' ' 102' ' ' ILE . 7.1 p -63.77 -35.21 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.452 ' N ' HG11 ' A' ' 101' ' ' VAL . 0.2 OUTLIER -64.62 -41.27 91.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.02 -34.97 79.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -44.96 -35.04 2.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 106' ' ' LYS . 3.8 m-85 -45.05 -35.35 2.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 111.031 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 108' ' ' THR . 0.3 OUTLIER -39.54 -41.75 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.581 1.175 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.519 ' CG2' HD13 ' A' ' 69' ' ' LEU . 1.2 pp -38.24 -31.79 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.219 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 106' ' ' LYS . 4.7 p -155.5 -68.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.369 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 120.44 0.162 . . . . 0.0 111.058 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.01 139.9 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.37 120.92 19.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.29 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.3 p -130.42 122.03 52.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.368 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.06 110.8 5.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.577 1.173 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.465 ' CG2' ' NZ ' ' A' ' 84' ' ' LYS . 4.3 mp -135.2 114.53 16.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.493 ' CG1' ' HB3' ' A' ' 69' ' ' LEU . 22.6 t -143.48 139.05 26.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.1 t -116.26 128.24 73.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 35.6 m-20 -118.23 113.66 21.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.084 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.93 32.74 48.37 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.531 1.145 . . . . 0.0 110.963 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.8 mtm180 41.84 58.46 2.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 0.806 . . . . 0.0 110.263 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.93 132.0 56.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.608 1.193 . . . . 0.0 110.296 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.416 ' CB ' ' NZ ' ' A' ' 18' ' ' LYS . . . -140.59 149.4 42.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -150.9 49.16 0.55 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.463 1.102 . . . . 0.0 111.062 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 44.7 p -155.88 -179.94 8.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.586 0.815 . . . . 0.0 110.01 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.37 9.89 8.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.411 ' O ' HD12 ' A' ' 39' ' ' LEU . 78.7 p -58.43 -15.59 11.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.416 ' NZ ' ' CB ' ' A' ' 13' ' ' ALA . 21.9 mmtm -76.47 -0.7 23.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.433 ' CA ' ' HA2' ' A' ' 24' ' ' GLY . . . -78.47 -120.75 0.26 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 23' ' ' CYS . 0.1 OUTLIER -146.32 165.97 27.71 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.433 ' HA ' ' OD1' ' A' ' 38' ' ' ASP . . . -60.54 -42.99 97.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.01 -55.51 2.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' CYS . 0.5 OUTLIER -100.19 179.98 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 108.35 179.941 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . 0.433 ' HA2' ' CA ' ' A' ' 19' ' ' GLY . . . -172.93 64.3 0.13 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.526 1.141 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.03 -40.28 4.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -92.82 131.43 37.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.445 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -132.38 157.51 44.33 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.496 1.123 . . . . 0.0 108.019 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.607 ' O ' ' CE1' ' A' ' 31' ' ' HIS . . . -176.46 165.64 36.1 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.586 1.179 . . . . 0.0 111.022 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.6 p30 -110.06 -0.07 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 0.775 . . . . 0.0 109.322 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 2.3 p90 -76.11 -18.67 59.05 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.614 ' CE1' ' HG ' ' A' ' 39' ' ' LEU . 0.6 OUTLIER -109.27 160.12 16.4 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.444 1.09 . . . . 0.0 109.54 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.424 ' HB2' ' NH2' ' A' ' 63' ' ' ARG . . . -100.49 135.93 41.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.21 152.87 22.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 109.362 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.599 ' CD2' ' OE2' ' A' ' 56' ' ' GLU . 7.0 m-30 -102.14 179.99 4.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 110.937 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 35' ' ' LEU . 0.1 OUTLIER -61.18 -20.4 62.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' OD1' ' A' ' 38' ' ' ASP . . . -88.36 32.17 4.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.414 ' C ' ' O ' ' A' ' 36' ' ' GLY . 15.3 pt-20 37.41 39.66 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 0.781 . . . . 0.0 110.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.445 ' OD1' ' O ' ' A' ' 36' ' ' GLY . 51.5 m-20 -149.98 160.19 43.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.614 ' HG ' ' CE1' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -127.31 138.78 53.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.57 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.0 OUTLIER -105.08 4.99 32.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -78.26 -0.01 27.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 110.958 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.6 p -96.42 -59.97 1.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.453 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 78.0 m -110.11 -60.06 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.571 1.169 . . . . 0.0 108.195 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.504 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 74.94 14.92 3.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.459 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 1.6 tp -104.02 -55.02 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.238 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.459 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 32.0 p -99.68 -10.04 22.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 108.221 -179.86 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' O ' ' HB2' ' A' ' 48' ' ' ALA . . . -99.82 170.03 8.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.381 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.443 ' HB2' ' O ' ' A' ' 47' ' ' ALA . . . 73.41 62.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.233 179.912 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -89.93 146.67 24.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.35 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 15.1 t80 -74.97 0.19 16.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 28.6 ttp -53.57 -30.15 40.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.387 1.055 . . . . 0.0 110.94 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -98.65 179.05 4.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.544 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.89 152.53 22.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 111.038 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 8.8 tmm? -53.35 -34.92 59.44 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.159 . . . . 0.0 110.967 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -45.09 -34.97 2.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.599 ' OE2' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -44.92 -39.35 5.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 1.171 . . . . 0.0 110.334 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.43 ' N ' ' OE2' ' A' ' 56' ' ' GLU . . . -65.04 -52.84 53.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.246 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' ALA . 0.2 OUTLIER -54.01 -38.81 65.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.452 1.095 . . . . 0.0 110.977 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -48.51 -52.66 21.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.519 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -48.53 -54.94 12.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 0.0 109.59 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.1 m -64.99 -35.05 79.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 110.425 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' PHE . . . -63.29 -52.45 61.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.424 ' NH2' ' HB2' ' A' ' 32' ' ' ALA . 1.0 OUTLIER -80.1 9.99 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 6.2 t-160 -80.31 -50.47 10.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.59 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -60.99 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.355 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.418 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.5 t -95.11 -157.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -135.1 140.06 45.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.24 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.443 ' HB3' ' CE1' ' A' ' 70' ' ' HIS . 3.1 mt-10 -144.37 140.04 28.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.268 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.493 ' HB3' ' CG1' ' A' ' 7' ' ' VAL . 0.4 OUTLIER -135.01 130.45 35.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . 0.443 ' CE1' ' HB3' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -144.62 140.06 28.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.518 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -135.04 130.22 51.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -144.86 140.04 28.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . 0.401 ' C ' ' OD1' ' A' ' 74' ' ' ASN . . . -135.13 130.07 5.32 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 73' ' ' GLY . 0.5 OUTLIER -144.84 139.96 28.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 0.8 . . . . 0.0 109.316 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.441 ' CD1' ' C ' ' A' ' 75' ' ' TYR . 0.1 OUTLIER -70.43 -4.03 20.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . 0.424 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 18.4 tp60 -109.08 -10.74 15.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 0.0 110.282 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.2 tt -45.11 -58.99 2.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 32.63 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.451 1.094 . . . . 0.0 110.907 179.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.83 51.54 14.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 0.747 . . . . 0.0 110.31 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 38.6 m-20 -118.61 119.34 34.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.159 . . . . 0.0 109.305 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 30.8 m -120.27 111.31 31.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 51.2 mt -124.61 120.03 30.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.4 tm? -115.57 113.27 23.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.465 ' NZ ' ' CG2' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -124.96 120.02 30.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.496 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 76.1 m-20 -114.99 120.04 38.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.01 119.99 4.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -121.61 119.63 32.45 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.578 0.811 . . . . 0.0 110.338 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.1 119.56 35.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.8 mmm180 -117.24 116.56 27.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.25 -179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 57.3 mt -151.11 159.78 44.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.36 1.037 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -59.96 -32.25 70.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -56.41 -33.89 66.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.445 1.091 . . . . 0.0 110.982 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -105.36 127.8 53.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.983 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.414 HG21 ' N ' ' A' ' 95' ' ' LYS . 30.4 m -112.2 -30.55 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 0.0 109.268 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.414 ' N ' HG21 ' A' ' 94' ' ' VAL . 1.4 tttt -73.52 -29.26 62.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.244 -179.915 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 21.4 m-85 59.5 53.77 4.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -41.21 -62.81 1.71 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.499 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 145.5 31.37 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 179.74 -58.8 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.428 1.08 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -122.66 161.88 22.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.496 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 1.4 m -64.51 -35.63 75.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -53.16 -35.11 22.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.41 -39.54 76.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.5 ' CA ' ' OE1' ' A' ' 104' ' ' GLU . 1.8 tp10 -64.47 -49.57 70.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.459 ' O ' ' N ' ' A' ' 107' ' ' ILE . 4.3 m-85 -45.0 -35.06 2.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 110.951 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.457 ' O ' ' C ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -37.44 -32.52 0.05 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.459 ' N ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -36.22 -40.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.418 ' N ' HG23 ' A' ' 107' ' ' ILE . 9.0 t -140.59 -48.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.137 . . . . 0.0 110.401 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.421 ' CB ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 t70 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.4 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.515 0.198 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' SER . . . . . 0.471 ' HA ' ' CG1' ' A' ' 81' ' ' VAL . 4.2 p -134.71 121.48 20.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.1 . . . . 0.0 109.997 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.1 pt-20 -145.02 126.38 14.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 1.094 . . . . 0.0 110.258 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -115.21 116.54 52.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 p30 -133.93 123.8 25.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.488 HD12 ' CE ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -140.27 139.29 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.431 ' N ' HD13 ' A' ' 6' ' ' ILE . 12.9 p -141.36 139.96 32.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.435 HG23 ' NZ ' ' A' ' 59' ' ' LYS . 2.4 m -130.63 118.99 44.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.923 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -119.63 109.99 16.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 59.43 54.92 33.72 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.6 mtt85 38.22 60.03 1.33 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 0.729 . . . . 0.0 110.349 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.07 123.09 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.69 161.09 33.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.69 44.11 0.05 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.12 179.75 8.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -81.45 10.05 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.7 p -85.71 13.86 6.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.112 . . . . 0.0 109.994 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 28' ' ' GLY . 0.0 OUTLIER -90.63 -21.11 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.182 . . . . 0.0 109.343 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.54 -133.75 4.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.452 1.095 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.4 m -99.53 168.15 10.15 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -67.81 -43.38 79.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.37 -59.79 4.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.3 m -139.38 175.97 9.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 108.329 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.5 93.58 0.55 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.459 1.1 . . . . 0.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.89 -40.72 4.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.748 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.1 p -89.98 175.54 7.15 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.408 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -165.62 164.76 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.494 ' O ' ' CD ' ' A' ' 18' ' ' LYS . . . 143.25 130.94 2.47 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.57 1.169 . . . . 0.0 111.091 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -4.42 59.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 0.791 . . . . 0.0 109.309 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 22.1 m-85 -82.47 -0.27 45.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.051 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.495 ' HB3' ' CD1' ' A' ' 39' ' ' LEU . 3.1 m-70 -97.78 179.56 4.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -113.61 125.45 54.18 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.38 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.423 ' OD1' ' O ' ' A' ' 34' ' ' PHE . 0.2 OUTLIER -89.62 160.26 16.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.592 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 0.1 OUTLIER -121.65 172.62 7.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.569 1.168 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.492 ' CD1' ' CB ' ' A' ' 59' ' ' LYS . 7.7 mp -63.0 -28.58 70.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -67.03 -10.66 56.89 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 70.28 51.53 0.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 0.777 . . . . 0.0 110.324 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -150.01 176.78 10.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.495 ' CD1' ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.51 119.47 23.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.594 1.184 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.514 ' O ' ' N ' ' A' ' 44' ' ' ASP . 44.8 p90 -105.05 -21.4 13.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 111.038 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 36.6 t80 -64.66 0.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.45 ' H ' ' C ' ' A' ' 40' ' ' PHE . 6.2 p -99.36 -53.73 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.403 1.064 . . . . 0.0 108.304 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.2 p -110.14 -49.41 3.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.493 1.121 . . . . 0.0 108.223 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.566 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 1.5 t70 55.06 17.58 1.97 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.403 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 1.3 mp -103.89 -63.0 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.407 1.067 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.403 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 24.0 p -93.45 -12.01 30.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 108.309 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.443 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.67 169.99 8.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.443 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.58 64.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . 0.448 ' HG3' ' CG ' ' A' ' 51' ' ' MET . 0.6 OUTLIER -83.92 146.83 27.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -93.71 2.14 56.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.448 ' CG ' ' HG3' ' A' ' 49' ' ' GLU . 0.0 OUTLIER -68.1 -3.96 12.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -102.33 -177.33 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.421 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.04 162.0 19.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.79 -36.55 84.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 56.5 m-20 -45.26 -34.93 3.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.436 ' HB3' ' CD2' ' A' ' 34' ' ' PHE . 5.2 mt-10 -44.96 -50.52 10.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.592 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.96 -47.9 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.418 ' O ' ' HB ' ' A' ' 61' ' ' THR . 9.1 t80 -50.96 -35.56 34.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 111.084 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.512 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -56.66 -50.44 72.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -45.51 -38.84 6.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 109.656 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.464 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 93.2 m -65.02 -35.43 81.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.512 ' HB3' ' O ' ' A' ' 59' ' ' LYS . . . -59.84 -57.06 14.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.14 10.16 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.464 ' CB ' ' O ' ' A' ' 61' ' ' THR . 3.7 t-160 -74.89 -62.46 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.569 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -115.07 -58.93 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.262 -179.915 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.499 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.4 t -94.9 -152.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 66.7 t0 -135.1 129.97 34.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.51 ' OE2' ' CD2' ' A' ' 70' ' ' HIS . 0.0 OUTLIER -144.91 139.97 27.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 110.365 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.496 ' CD2' ' OE1' ' A' ' 104' ' ' GLU . 0.0 OUTLIER -134.91 140.0 45.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.35 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . 0.51 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 6.6 m-70 -140.28 140.02 35.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.655 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.474 ' CG2' HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -134.98 130.17 51.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.258 -179.906 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 24.8 t0 -145.07 139.98 27.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 129.98 5.3 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.455 1.097 . . . . 0.0 111.012 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -145.02 134.01 22.56 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.567 0.804 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.8 m-85 -57.14 -14.98 4.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -102.75 -13.41 17.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.8 tp -45.54 -64.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 159.63 23.91 0.03 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 35.2 mtm105 47.97 53.01 12.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 0.79 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -115.04 119.83 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.471 ' CG1' ' HA ' ' A' ' 2' ' ' SER . 22.9 m -120.09 110.1 27.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.435 1.084 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 95.7 mt -125.05 120.0 30.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.02 109.98 18.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.92 120.03 30.48 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.384 179.923 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -115.06 113.43 24.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -117.81 116.07 3.36 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -125.06 120.01 30.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.28 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -146.84 150.51 35.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 0.0 109.364 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.29 116.3 27.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -123.58 156.43 35.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.59 -6.46 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -74.96 -33.87 61.98 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -85.98 159.42 19.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.404 HG21 ' N ' ' A' ' 95' ' ' LYS . 31.9 m -110.32 -35.7 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.906 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -89.01 -33.64 17.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 95' ' ' LYS . 34.8 p90 36.49 51.17 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.962 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -74.04 143.75 32.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.419 1.074 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 76.09 3.51 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.02 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -42.08 103.37 0.04 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.557 1.161 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -110.59 169.74 8.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 3.1 t -62.95 -45.21 99.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 48.1 mm -58.43 -38.1 67.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mmtp -63.93 -47.61 79.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.37 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.496 ' OE1' ' CD2' ' A' ' 69' ' ' LEU . 1.6 mm-40 -45.03 -45.89 11.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.407 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.2 OUTLIER -49.79 -38.84 36.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -39.97 -32.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.474 HG21 ' CG2' ' A' ' 71' ' ' ILE . 0.6 OUTLIER -41.11 -33.29 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 109.291 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 109' ' ' ASP . 3.7 m -136.33 -50.53 0.69 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.418 ' OD1' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.544 1.152 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.4 ttm . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.495 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' SER . . . . . 0.441 ' HA ' ' CG2' ' A' ' 81' ' ' VAL . 8.9 p -137.6 116.95 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.979 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -139.77 129.52 24.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.327 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.0 t -118.1 113.27 41.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 109.403 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -132.23 134.36 45.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.493 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 1.3 mt -144.92 116.98 2.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.8 p -115.6 139.01 44.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.453 HG13 ' CZ ' ' A' ' 63' ' ' ARG . 75.0 t -132.1 112.03 19.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -117.82 112.04 19.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.14 38.8 8.88 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.517 1.136 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.1 OUTLIER 37.15 59.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 0.747 . . . . 0.0 110.233 179.911 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -106.87 133.88 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.43 142.83 38.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 109.338 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -117.73 -17.58 5.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.525 1.14 . . . . 0.0 110.955 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.1 p -129.84 176.11 8.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 0.721 . . . . 0.0 109.979 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 73.0 mmtt -90.23 15.89 9.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 2.0 p -51.79 -19.88 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.05 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 39' ' ' LEU . 1.9 mmmm -53.45 -20.17 4.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.1 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.5 -85.88 1.15 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 51.6 m -146.92 162.12 39.35 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.45 ' CB ' ' HB3' ' A' ' 38' ' ' ASP . . . -61.7 -41.0 97.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.25 -58.8 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 2.9 t -141.59 163.89 31.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 108.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -111.63 104.32 1.66 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.578 1.174 . . . . 0.0 111.066 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.08 -51.48 2.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 47.9 m -92.29 142.16 27.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.402 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -141.26 127.16 19.29 Favored 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.84 153.4 17.14 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.034 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -82.48 -31.49 29.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 0.8 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.19 -16.04 7.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.481 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 5.2 m170 -94.99 162.69 13.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.591 ' HA ' ' CD2' ' A' ' 60' ' ' HIS . . . -102.27 146.81 27.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -110.43 166.19 11.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.6 m-30 -119.56 179.97 4.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.905 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.493 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 11.8 mt -80.15 -29.85 38.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.6 5.06 62.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.488 ' HG3' ' CD1' ' A' ' 6' ' ' ILE . 4.6 mt-10 67.05 62.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.45 ' HB3' ' CB ' ' A' ' 21' ' ' ALA . 3.1 p-10 -150.06 154.15 37.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.41 1.069 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.507 ' CD1' ' O ' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -122.02 118.06 27.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.543 ' O ' ' CD2' ' A' ' 40' ' ' PHE . 8.3 p90 -99.81 29.85 3.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.32 -9.42 15.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 111.085 179.922 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -98.44 -57.88 2.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 108.362 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.431 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.0 OUTLIER -109.24 -58.88 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 108.324 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.497 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 64.87 14.99 9.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.416 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 15.2 tt -103.31 -53.9 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.416 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 30.0 p -100.05 -13.45 19.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.247 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.23 170.02 8.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.413 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 77.74 62.63 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -85.22 146.56 27.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -80.51 1.47 29.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.541 1.151 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 6.0 ptm -53.92 -25.03 18.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.424 ' OD1' ' CB ' ' A' ' 35' ' ' LEU . 1.0 OUTLIER -100.19 -179.61 4.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.366 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.67 159.38 18.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.13 . . . . 0.0 111.042 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.76 -40.09 94.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.973 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -45.04 -34.94 2.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.7 pt-20 -44.97 -39.8 5.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.402 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -61.08 -53.68 54.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 23.3 t80 -50.27 -35.22 26.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 111.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.421 ' HG3' ' N ' ' A' ' 60' ' ' HIS . 0.0 OUTLIER -50.64 -35.15 29.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.594 1.184 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 32' ' ' ALA . 19.3 t-80 -63.06 -54.87 31.29 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.591 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 34.9 p -58.43 -36.43 73.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.44 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -68.5 -56.77 7.25 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.567 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -64.96 -4.37 4.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.27 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.7 t-80 -74.95 -46.96 31.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.624 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.5 m-20 -115.02 -64.17 1.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.44 ' O ' ' O ' ' A' ' 62' ' ' ALA . 14.1 m -94.97 -152.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . 0.432 ' N ' HG23 ' A' ' 66' ' ' VAL . 2.2 p30 -139.91 139.06 36.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.16 139.93 33.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.381 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.477 ' HG ' ' CG2' ' A' ' 107' ' ' ILE . 1.0 OUTLIER -134.88 130.26 35.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 27.7 t-80 -142.85 140.08 31.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.608 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.01 130.01 51.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.392 1.058 . . . . 0.0 109.28 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.319 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . 0.405 ' O ' ' OD1' ' A' ' 74' ' ' ASN . . . -134.97 130.1 5.35 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.492 1.12 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . 0.405 ' OD1' ' O ' ' A' ' 73' ' ' GLY . 11.9 m-20 -143.2 139.96 30.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 0.764 . . . . 0.0 109.246 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -6.09 14.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -107.07 -8.83 16.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.598 1.186 . . . . 0.0 110.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.32 -64.99 0.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.56 31.43 0.03 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.485 1.116 . . . . 0.0 110.955 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.93 51.66 14.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 0.743 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 38.2 m-80 -122.55 119.24 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.441 ' CG2' ' HA ' ' A' ' 2' ' ' SER . 2.1 t -120.83 109.95 26.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 42.8 mt -124.98 120.02 30.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.99 110.03 19.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.98 119.96 30.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -115.03 117.17 29.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.07 120.05 4.84 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -123.01 119.68 31.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 0.81 . . . . 0.0 110.307 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 22.6 t70 -133.08 114.44 13.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.524 ' NH1' ' CD2' ' A' ' 93' ' ' TYR . 1.3 mmt180 -145.05 153.72 41.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.2 mp -143.79 168.11 20.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -62.55 -18.14 61.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -59.24 -33.23 70.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD2' ' NH1' ' A' ' 89' ' ' ARG . 23.5 m-85 -96.15 147.78 23.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 62.1 t -104.17 -34.81 3.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -57.36 -45.71 84.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 57.4 63.98 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 111.062 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.05 112.86 4.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.31 4.87 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -76.14 83.32 0.97 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.465 1.103 . . . . 0.0 111.028 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -117.83 177.89 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 81.6 t -59.89 -43.13 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.326 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.7 pt -51.7 -35.09 17.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.59 1.181 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 2.5 tptt -64.95 -55.03 21.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.608 ' O ' ' CG1' ' A' ' 107' ' ' ILE . 3.7 pt-20 -64.83 -38.1 89.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.552 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -45.02 -35.01 2.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.17 -35.1 77.78 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.608 ' CG1' ' O ' ' A' ' 104' ' ' GLU . 1.4 pp -41.46 -34.93 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 13.5 t -158.48 -53.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.352 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.514 ' N ' ' O ' ' A' ' 105' ' ' PHE . 1.1 m-20 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.576 ' N ' HH22 ' A' ' 79' ' ' ARG . 1.3 pmm? . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.59 114.19 24.6 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.473 1.108 . . . . 0.0 110.008 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.93 136.15 26.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.401 ' C ' ' OD1' ' A' ' 5' ' ' ASN . 2.4 p -115.3 121.87 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -132.62 128.53 37.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.5 HG23 ' CD2' ' A' ' 35' ' ' LEU . 4.3 tt -136.57 140.05 43.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.458 ' HB ' ' CD1' ' A' ' 69' ' ' LEU . 1.4 p -139.89 134.63 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.473 ' CG1' ' HG3' ' A' ' 63' ' ' ARG . 2.7 t -129.77 127.24 63.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.12 110.09 19.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 54.12 64.53 4.19 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.421 1.076 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 37.3 59.96 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 0.749 . . . . 0.0 110.301 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -84.01 115.1 22.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.81 179.89 3.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.389 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 145.07 30.38 0.09 OUTLIER Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' SER . . . . . 0.407 ' OG ' ' OG ' ' A' ' 17' ' ' SER . 24.8 p -157.05 178.38 10.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 0.731 . . . . 0.0 110.024 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -88.59 7.49 33.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 12.3 p -68.88 -19.9 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.03 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.88 -5.35 29.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -99.01 -114.8 3.54 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.439 1.087 . . . . 0.0 111.038 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.5 m -126.36 162.22 26.03 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -38.78 92.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 109.253 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -68.08 -59.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.1 p -148.48 152.75 37.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 108.363 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -121.1 99.63 0.71 Allowed Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.589 1.18 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.04 -10.67 14.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 0.73 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 55.2 m -129.43 143.23 50.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -136.64 151.54 49.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 108.035 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -174.99 153.04 14.62 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -94.71 -27.62 15.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 0.729 . . . . 0.0 109.354 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -52.85 -18.61 1.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.477 ' CG ' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -108.44 -179.97 4.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.637 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -125.55 167.98 14.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.405 ' OD2' ' C ' ' A' ' 38' ' ' ASP . 3.1 t0 -114.87 164.76 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.609 1.193 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.549 ' CZ ' ' CE1' ' A' ' 40' ' ' PHE . 3.9 m-30 -115.66 179.84 3.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.61 1.194 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.5 ' CD2' HG23 ' A' ' 6' ' ' ILE . 1.8 mt -56.41 -29.75 61.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.369 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.489 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -86.36 27.26 5.77 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.489 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.7 pt-20 31.72 56.02 0.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 0.76 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.405 ' C ' ' OD2' ' A' ' 33' ' ' ASP . 41.0 p-10 -142.1 150.78 41.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.477 HD11 ' CG ' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.51 120.71 42.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.549 ' CE1' ' CZ ' ' A' ' 34' ' ' PHE . 13.8 p90 -104.95 -21.59 13.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -0.35 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.4 p -103.48 -52.2 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 108.37 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.521 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 63.4 m -109.93 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 108.338 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.612 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.07 14.92 8.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 31.9 mm -104.02 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 14.3 p -92.54 -12.11 32.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 108.296 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.426 ' O ' ' HB1' ' A' ' 48' ' ' ALA . . . -99.96 169.95 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.426 ' HB1' ' O ' ' A' ' 47' ' ' ALA . . . 73.03 65.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -87.99 142.13 28.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 23.9 p90 -76.15 1.64 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 110.987 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.2 mtt -61.58 -16.56 49.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.503 1.127 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.506 ' CB ' ' OE1' ' A' ' 56' ' ' GLU . 0.8 OUTLIER -105.4 -177.44 3.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.47 ' HE1' ' CD1' ' A' ' 77' ' ' LEU . 0.0 OUTLIER -86.2 163.77 17.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 111.046 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.7 mmt -64.94 -45.11 87.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -44.96 -34.97 2.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.506 ' OE1' ' CB ' ' A' ' 52' ' ' ASN . 6.5 pt-20 -45.01 -39.01 5.24 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.115 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.505 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.97 -53.15 50.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -39.78 61.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.559 1.162 . . . . 0.0 111.032 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.484 ' CE ' HG21 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -45.96 -43.45 14.06 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.438 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.12 -50.33 37.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.599 1.187 . . . . 0.0 109.611 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.438 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 3.5 m -58.82 -35.15 72.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.076 . . . . 0.0 110.363 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.474 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -73.97 -52.62 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.473 ' HG3' ' CG1' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -64.88 0.46 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.474 ' H ' ' C ' ' A' ' 62' ' ' ALA . 66.5 t-80 -76.6 -59.97 2.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.4 t30 -115.07 -48.28 2.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.466 ' O ' ' O ' ' A' ' 62' ' ' ALA . 10.4 m -95.11 -153.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 10.2 p-10 -141.64 139.99 33.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.0 tt0 -135.36 140.07 44.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.458 ' CD1' ' HB ' ' A' ' 7' ' ' VAL . 0.5 OUTLIER -135.06 129.97 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -144.97 139.96 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.624 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.469 HG21 ' CG2' ' A' ' 107' ' ' ILE . 0.6 OUTLIER -134.91 130.02 51.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.01 130.02 5.32 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -145.02 136.28 25.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -8.48 41.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -109.9 -14.1 14.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.491 1.119 . . . . 0.0 110.225 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . 0.47 ' CD1' ' HE1' ' A' ' 53' ' ' MET . 0.0 OUTLIER -45.49 -47.55 14.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . 0.536 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 154.14 -20.82 0.66 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . 0.576 HH22 ' N ' ' A' ' 1' ' ' MET . 1.1 tpt180 87.25 52.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.325 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -123.33 119.83 31.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.384 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.91 110.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 3.8 mt -119.17 120.02 35.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.223 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.99 114.97 26.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.355 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -123.34 119.97 31.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -114.97 117.49 30.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.347 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.0 119.98 4.82 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.534 1.146 . . . . 0.0 111.002 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -116.47 116.36 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 0.749 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -132.12 114.21 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -149.95 150.31 31.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.5 mt -137.69 145.65 42.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -47.66 -33.63 7.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -57.36 -31.03 65.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.942 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.63 153.97 20.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.575 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 24.9 t -111.88 -19.1 7.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.155 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.548 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 5.2 ttmt -82.33 -28.84 31.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.575 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 18.7 p90 40.36 44.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . 0.407 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -36.66 106.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 172.27 16.69 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.495 1.787 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -132.59 81.47 0.32 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.461 1.1 . . . . 0.0 111.039 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 103' ' ' LYS . . . -124.02 161.49 25.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 75.8 t -62.44 -34.87 66.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 44.1 mm -45.14 -54.97 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 100' ' ' ALA . 0.6 OUTLIER -64.99 -39.51 93.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 103' ' ' LYS . 95.6 mt-10 -48.26 -39.57 21.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 107' ' ' ILE . 2.8 m-85 -64.65 -39.54 93.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 103' ' ' LYS . 1.8 tmmm? -38.72 -33.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.469 ' CG2' HG21 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -40.64 -29.85 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.445 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.4 p -142.37 -64.35 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 tpt . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.53 0.205 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.0 p -126.71 127.69 45.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -143.38 128.03 18.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -123.13 125.63 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . 0.478 ' HB3' ' CG1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -141.99 121.24 13.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.275 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.469 ' CG2' HD22 ' A' ' 35' ' ' LEU . 1.1 mt -124.47 118.87 54.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 8.0 p -117.48 139.6 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.327 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 99.2 t -138.61 110.01 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -123.46 110.54 15.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.49 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 105.9 32.3 3.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.02 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.49 ' C ' ' O ' ' A' ' 10' ' ' GLY . 16.4 ptt85 29.98 58.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.08 123.36 50.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.273 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.29 146.67 28.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.96 68.18 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 p -151.99 -179.94 7.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.947 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 15.59 6.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.488 ' CB ' ' OE2' ' A' ' 37' ' ' GLU . 20.1 p -82.87 7.33 15.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.038 179.915 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.67 -5.54 53.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -85.02 -129.61 2.07 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 77.7 m -119.43 167.85 11.53 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.37 -46.14 77.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.367 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.67 -59.7 3.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.9 p -124.56 135.04 52.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 108.267 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.71 59.94 0.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.548 1.155 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -106.94 -16.46 14.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.233 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 44.5 p -94.09 165.48 12.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.469 1.106 . . . . 0.0 110.399 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -135.66 147.89 48.74 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.49 91.67 0.15 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -67.74 -53.36 28.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.783 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.8 m-85 -59.48 -20.95 59.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.477 ' CB ' HD21 ' A' ' 39' ' ' LEU . 57.5 m-70 -91.16 168.33 11.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.643 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -120.44 156.32 31.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.096 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -127.66 136.35 51.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.575 ' CD2' ' CZ ' ' A' ' 40' ' ' PHE . 4.8 m-30 -90.84 179.97 5.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.469 HD22 ' CG2' ' A' ' 6' ' ' ILE . 11.3 mt -49.85 -23.05 1.69 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.403 ' O ' ' OD2' ' A' ' 38' ' ' ASP . . . -50.67 -23.1 6.32 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.534 1.146 . . . . 0.0 111.043 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.488 ' OE2' ' CB ' ' A' ' 17' ' ' SER . 12.3 tp10 72.44 32.93 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.403 ' OD2' ' O ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -150.05 172.94 14.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.477 HD21 ' CB ' ' A' ' 31' ' ' HIS . 0.8 OUTLIER -125.74 117.98 24.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.575 ' CZ ' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -105.12 -21.86 13.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 110.934 -179.954 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -61.74 -7.97 4.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 8.8 p -87.49 -51.81 5.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 108.354 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 44' ' ' ASP . 54.1 m -110.02 -60.02 1.85 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 108.28 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 40' ' ' PHE . 28.2 t70 66.39 19.97 10.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 109.26 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.455 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 7.7 tt -104.02 -58.59 3.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.455 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 28.0 p -100.09 -10.28 21.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.445 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.02 169.97 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.426 1.079 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.445 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.96 64.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -86.09 140.14 30.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -77.98 2.07 18.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.571 1.17 . . . . 0.0 111.006 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -62.51 -32.98 73.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.61 -176.3 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.7 OUTLIER -90.33 145.12 25.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.996 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 3.9 tpp -63.47 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -46.47 -35.1 5.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.435 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 7.5 pt-20 -46.71 -35.01 5.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.575 ' HA ' ' CD2' ' A' ' 34' ' ' PHE . . . -65.03 -47.86 75.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.12 -41.25 7.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.043 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.435 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -45.6 -53.88 8.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.521 ' HB3' ' CE1' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -49.73 -53.92 21.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.643 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 2.0 m -60.37 -34.95 74.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.463 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.588 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -58.97 -56.35 23.35 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.45 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.56 10.05 0.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 110.274 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 61' ' ' THR . 6.3 t-160 -75.15 -62.86 1.41 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.115 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.97 -59.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.527 ' O ' ' O ' ' A' ' 62' ' ' ALA . 18.7 m -94.86 -152.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.3 p-10 -137.07 130.78 31.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.588 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 2.8 tp10 -143.11 140.0 30.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.462 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 139.98 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . 0.531 ' CE1' ' HG3' ' A' ' 68' ' ' GLU . 17.9 m80 -138.55 140.06 38.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.617 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.478 ' CG1' ' HB3' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -135.0 130.03 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.02 140.03 27.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 130.13 5.35 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.47 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -145.0 140.03 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -66.07 -7.35 16.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -112.55 -5.06 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 tp -45.99 -64.8 0.66 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 158.32 28.35 0.02 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 9.7 ttm-85 47.99 52.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -116.61 118.34 32.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.908 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 19.8 m -117.03 110.05 29.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.277 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 11.6 mt -124.99 120.02 30.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.01 110.05 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.456 ' NZ ' ' OE1' ' A' ' 37' ' ' GLU . 3.5 mttp -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 45.1 t-20 -115.07 116.39 28.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.97 119.93 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -124.85 119.95 30.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 110.308 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . 0.471 ' O ' ' NH2' ' A' ' 89' ' ' ARG . 8.8 m-20 -146.18 122.19 10.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.471 ' NH2' ' O ' ' A' ' 88' ' ' ASP . 0.0 OUTLIER -136.84 127.88 27.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . 0.449 HD23 ' N ' ' A' ' 90' ' ' LEU . 2.9 mm? -127.71 178.19 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.98 -23.01 36.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 110.35 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . 0.428 ' CD1' ' C ' ' A' ' 92' ' ' PHE . 2.6 p90 -76.16 -2.5 31.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 111.086 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . 0.462 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -89.92 121.25 31.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.545 1.153 . . . . 0.0 111.039 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 2.3 t -103.4 -19.66 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.45 -31.35 26.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.462 ' CE2' ' O ' ' A' ' 93' ' ' TYR . 82.3 m-85 46.25 72.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.982 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . 0.443 ' O ' ' NH2' ' A' ' 89' ' ' ARG . . . -119.09 100.81 0.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.497 1.123 . . . . 0.0 110.958 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . 0.419 ' HA ' ' CZ ' ' A' ' 89' ' ' ARG . 18.2 Cg_endo -75.05 102.54 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 111.002 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -65.21 84.69 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -103.35 164.37 11.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 34.6 m -60.97 -39.06 80.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.528 1.143 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 9.8 tt -64.88 -42.18 94.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.329 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 106' ' ' LYS . 1.9 mptp? -64.96 -34.98 79.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.548 ' O ' ' CG2' ' A' ' 107' ' ' ILE . 1.2 mt-10 -45.01 -37.07 3.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -60.12 -37.64 80.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -45.91 -28.35 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 109.278 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.548 ' CG2' ' O ' ' A' ' 104' ' ' GLU . 2.5 pp -39.02 -41.59 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 1.9 m -142.91 -45.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.422 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 26.8 t70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.367 179.932 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.508 0.194 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -132.26 127.25 35.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.56 1.163 . . . . 0.0 109.993 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -144.63 121.66 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.279 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -115.49 124.67 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . 0.482 ' N ' ' O ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -125.73 114.84 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.568 ' N ' ' CD1' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -142.27 110.1 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.063 . . . . 0.0 109.24 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.418 ' CG1' ' CD ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -131.84 124.59 53.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 50.3 t -122.96 110.02 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.33 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . 0.401 ' O ' ' OE1' ' A' ' 12' ' ' GLU . 0.0 OUTLIER -135.04 110.01 8.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 118.04 8.79 10.28 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.507 1.129 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 48.37 59.57 4.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 0.749 . . . . 0.0 110.345 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 9' ' ' ASN . 1.8 pm0 -110.54 155.0 22.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -152.36 175.67 12.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 146.85 52.91 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 p -155.71 168.08 28.32 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.461 0.742 . . . . 0.0 109.985 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.57 6.66 19.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.167 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.403 ' O ' HD23 ' A' ' 39' ' ' LEU . 47.6 p -66.15 -12.16 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.037 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.467 ' HA ' ' CD2' ' A' ' 39' ' ' LEU . 11.5 mtmt -68.82 -10.33 56.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.432 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -80.6 -138.0 2.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.39 1.056 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.9 m -107.37 172.65 6.71 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -68.96 -46.66 67.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -70.45 -59.89 2.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.61 136.08 53.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 108.263 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.27 62.45 0.46 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.74 -17.94 13.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 89.6 m -91.1 153.12 20.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.598 1.186 . . . . 0.0 110.397 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . 0.421 ' CD1' ' C ' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -124.86 171.14 10.41 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 1.152 . . . . 0.0 107.973 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 175.73 142.67 4.29 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 110.949 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -109.77 -45.07 3.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 0.773 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -73.5 -0.09 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 -89.96 147.8 23.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.644 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.492 ' HB3' ' CE1' ' A' ' 60' ' ' HIS . . . -90.11 128.48 36.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.103 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.467 ' H ' ' NH2' ' A' ' 63' ' ' ARG . 0.7 OUTLIER -89.63 152.67 21.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.357 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.588 ' CD2' ' OE1' ' A' ' 56' ' ' GLU . 15.3 m-30 -114.83 179.17 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.474 ' CD1' HD13 ' A' ' 6' ' ' ILE . 4.3 mt -66.7 -30.67 70.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.4 1.063 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.563 ' N ' HD22 ' A' ' 52' ' ' ASN . . . -68.81 -8.7 57.89 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.413 1.071 . . . . 0.0 111.005 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.41 ' OE1' ' CG ' ' A' ' 84' ' ' LYS . 0.7 OUTLIER 71.02 49.66 0.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 0.0 110.293 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -150.08 159.37 44.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.477 ' N ' ' CD2' ' A' ' 39' ' ' LEU . 0.7 OUTLIER -110.86 125.13 53.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.541 ' CD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.2 OUTLIER -102.63 18.31 21.62 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.105 . . . . 0.0 110.921 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 12.3 t80 -109.83 -0.01 18.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.072 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 4.0 p -97.69 -53.29 3.47 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.442 1.089 . . . . 0.0 108.271 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 82.0 m -110.0 -53.1 2.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.462 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 56.86 15.04 2.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.329 -179.935 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.47 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 0.3 OUTLIER -103.88 -59.84 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . 0.47 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 18.1 t -96.43 -10.06 28.42 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.526 1.141 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.16 169.93 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.42 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.44 64.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -86.57 147.17 26.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.251 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 82.5 m-85 -75.71 0.07 19.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -68.72 -23.36 64.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.563 HD22 ' N ' ' A' ' 36' ' ' GLY . 1.7 m120 -87.98 168.92 12.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.588 1.18 . . . . 0.0 109.292 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.448 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -93.29 145.08 24.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.5 mmt -49.67 -35.01 20.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.531 1.144 . . . . 0.0 111.013 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -34.99 2.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.588 ' OE1' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -45.25 -35.31 3.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.092 . . . . 0.0 110.26 -179.964 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.501 ' N ' ' HE2' ' A' ' 56' ' ' GLU . . . -65.0 -54.85 24.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.1 -35.02 75.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.49 ' C ' ' CD ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -45.06 -46.96 11.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.608 1.192 . . . . 0.0 109.323 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.492 ' CE1' ' HB3' ' A' ' 32' ' ' ALA . 3.7 t60 -64.64 -55.09 22.4 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.616 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 93.2 m -54.38 -35.19 62.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.154 . . . . 0.0 110.376 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.483 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.4 -56.72 12.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.077 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.467 ' NH2' ' H ' ' A' ' 33' ' ' ASP . 18.0 ptt85 -73.13 8.15 1.78 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.424 ' H ' ' C ' ' A' ' 62' ' ' ALA . 15.9 t-160 -75.14 -64.69 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.618 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -115.08 -45.63 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.441 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.4 p -95.11 -159.21 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . 0.42 ' N ' ' CG1' ' A' ' 66' ' ' VAL . 0.5 OUTLIER -138.4 132.63 31.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.483 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.5 tp10 -143.81 140.06 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.473 ' N ' ' CD1' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 130.33 35.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 4.7 t-80 -144.69 140.02 28.34 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.451 ' CD1' ' HA ' ' A' ' 5' ' ' ASN . 50.1 mm -134.95 130.01 51.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.06 139.91 27.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.598 1.186 . . . . 0.0 109.355 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.99 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.455 1.097 . . . . 0.0 110.922 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.0 t30 -144.98 139.93 27.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.542 0.79 . . . . 0.0 109.232 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.442 ' O ' ' CG ' ' A' ' 75' ' ' TYR . 2.1 t80 -66.29 -6.69 14.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.8 tm0? -107.65 -4.35 18.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.332 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.91 -65.17 0.56 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' HG3' ' A' ' 79' ' ' ARG . . . 156.6 33.07 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . 0.524 ' HG3' ' O ' ' A' ' 78' ' ' GLY . 0.1 OUTLIER 48.07 39.17 10.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 0.0 110.238 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -115.05 119.91 38.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 30.6 t -117.92 110.02 29.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.482 ' O ' ' N ' ' A' ' 5' ' ' ASN . 1.5 mm? -124.88 119.88 30.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.14 113.48 24.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.41 ' CG ' ' OE1' ' A' ' 37' ' ' GLU . 1.9 mmtp -124.59 120.01 30.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -115.05 119.12 35.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.05 120.02 4.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.144 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -124.07 119.9 30.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 110.279 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -135.08 119.07 17.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.48 ' O ' ' CD2' ' A' ' 90' ' ' LEU . 22.1 ptt85 -133.87 140.97 47.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.331 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . 0.48 ' CD2' ' O ' ' A' ' 89' ' ' ARG . 0.5 OUTLIER -138.46 143.17 39.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 109.359 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -13.97 25.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -72.27 -8.18 53.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . 0.421 ' O ' ' CZ ' ' A' ' 96' ' ' PHE . 14.5 m-85 -104.12 136.35 43.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.466 ' HA ' ' CE2' ' A' ' 96' ' ' PHE . 7.8 p -102.36 -7.94 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 43.1 tttp -90.94 -46.16 8.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CE2' ' HA ' ' A' ' 94' ' ' VAL . 31.9 m-85 61.54 76.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 110.973 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -99.73 108.76 3.59 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.484 1.115 . . . . 0.0 110.919 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 145.17 31.32 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.603 1.844 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -113.16 71.99 0.22 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -99.63 170.66 8.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 0.73 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.43 HG12 ' N ' ' A' ' 102' ' ' ILE . 7.4 p -64.26 -40.26 88.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.314 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.43 ' N ' HG12 ' A' ' 101' ' ' VAL . 0.1 OUTLIER -64.94 -39.21 84.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' O ' ' HB3' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -65.04 -54.94 22.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.418 ' CD ' ' CG1' ' A' ' 7' ' ' VAL . 1.6 pt-20 -57.29 -35.85 70.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.547 ' CD2' ' CB ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -51.56 -35.13 39.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.507 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -53.75 -22.77 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.469 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -34.61 -39.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.417 ' N ' ' O ' ' A' ' 106' ' ' LYS . 9.0 t -163.92 -42.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.547 ' CB ' ' CD2' ' A' ' 105' ' ' PHE . 90.6 m-20 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 8.9 mtm . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.512 0.196 . . . . 0.0 110.963 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -123.3 139.99 53.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -140.86 133.4 28.58 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.43 ' O ' ' CD1' ' A' ' 71' ' ' ILE . 7.2 p -114.91 139.53 40.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 21.2 m-80 -127.8 115.04 18.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.485 ' CD1' ' HA ' ' A' ' 35' ' ' LEU . 0.5 OUTLIER -136.65 116.62 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.238 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.7 p -143.86 124.69 9.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.453 ' HB ' ' NH2' ' A' ' 63' ' ' ARG . 28.1 t -129.59 118.6 45.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.81 111.47 18.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.469 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 78.28 59.01 3.0 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 111.04 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.474 ' CZ ' ' HB3' ' A' ' 29' ' ' ASP . 45.4 ttp85 33.44 59.82 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.783 . . . . 0.0 110.327 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.418 ' OE1' ' O ' ' A' ' 86' ' ' GLY . 20.1 pt-20 -111.84 140.73 46.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -133.4 141.01 47.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -112.75 -5.11 24.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.537 1.148 . . . . 0.0 111.02 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 p -130.31 179.99 5.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 0.726 . . . . 0.0 110.045 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -86.09 9.95 15.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 47.5 p -44.24 -27.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.977 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -51.25 -34.11 31.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.402 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -88.99 -99.38 1.01 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.488 1.117 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' CYS . 2.3 m -123.16 168.63 12.17 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.66 -50.78 63.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . 0.402 ' HA ' HD23 ' A' ' 22' ' ' LEU . 1.7 tm? -65.03 -56.26 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.2 t -134.49 171.58 14.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.281 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.13 89.34 0.1 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -90.95 -21.18 21.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.743 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.424 HG23 ' N ' ' A' ' 27' ' ' TRP . 6.1 m -91.81 144.95 24.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 110.459 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . 0.424 ' N ' HG23 ' A' ' 26' ' ' THR . 32.8 p-90 -141.86 130.04 22.18 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.507 ' N ' ' NE2' ' A' ' 31' ' ' HIS . . . -153.85 172.8 32.56 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.582 1.176 . . . . 0.0 110.939 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.474 ' HB3' ' CZ ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -110.11 -26.0 9.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -58.91 -22.37 59.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.552 ' CG ' HD12 ' A' ' 39' ' ' LEU . 0.8 OUTLIER -103.67 158.7 16.2 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.493 1.12 . . . . 0.0 109.562 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.418 ' C ' HD13 ' A' ' 39' ' ' LEU . . . -128.57 137.71 51.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -94.65 163.38 13.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.585 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 15.4 m-85 -107.48 -179.97 4.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.163 . . . . 0.0 111.027 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.485 ' HA ' ' CD1' ' A' ' 6' ' ' ILE . 1.1 pp -65.37 -12.31 50.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 109.222 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.62 4.69 63.52 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.462 1.101 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 55.66 45.04 25.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -144.98 174.18 11.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.552 HD12 ' CG ' ' A' ' 31' ' ' HIS . 1.1 tt -144.61 117.95 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.587 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.1 27.81 7.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.944 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.427 ' CB ' HD23 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -107.93 -7.33 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.562 1.164 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . 0.492 ' SG ' ' N ' ' A' ' 43' ' ' CYS . 19.7 p -109.98 -47.07 3.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 108.343 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.492 ' N ' ' SG ' ' A' ' 42' ' ' CYS . 1.5 m -110.03 -60.03 1.85 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.431 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 58.75 14.97 3.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 7.9 mm -104.1 -62.29 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.257 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 21.1 p -95.08 -9.87 32.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.439 ' O ' ' HB1' ' A' ' 48' ' ' ALA . . . -99.82 169.92 8.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.439 ' HB1' ' O ' ' A' ' 47' ' ' ALA . . . 78.1 65.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.276 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -84.08 133.71 34.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.407 ' O ' ' O ' ' A' ' 52' ' ' ASN . 24.8 t80 -75.0 -17.84 60.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.9 ttp -46.7 -24.9 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.407 ' O ' ' O ' ' A' ' 50' ' ' PHE . 8.0 m120 -93.67 -177.32 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.04 154.11 20.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -35.24 77.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.58 1.175 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -44.99 -35.11 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.419 ' CB ' ' HG ' ' A' ' 35' ' ' LEU . 8.5 pt-20 -45.63 -39.52 7.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.585 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -55.05 21.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.519 ' O ' ' N ' ' A' ' 61' ' ' THR . 20.4 m-85 -60.63 -35.0 75.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.52 ' O ' ' NH1' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -46.17 -35.17 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.336 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.457 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -64.3 -34.94 79.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.633 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' O ' ' A' ' 58' ' ' PHE . 93.1 m -57.24 -34.91 69.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.436 1.085 . . . . 0.0 110.341 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.534 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -59.08 -57.15 14.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.647 ' CZ ' ' HB3' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -74.74 10.04 1.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.397 1.061 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.434 ' H ' ' C ' ' A' ' 62' ' ' ALA . 1.2 t60 -74.98 -63.15 1.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.384 1.053 . . . . 0.0 109.611 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . 0.416 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 2.2 p-10 -115.0 -56.77 2.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.534 ' O ' ' O ' ' A' ' 62' ' ' ALA . 10.9 m -94.95 -153.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -135.71 130.0 33.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.602 ' OE2' ' CD2' ' A' ' 70' ' ' HIS . 0.2 OUTLIER -145.03 139.95 27.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.287 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.474 HD23 ' N ' ' A' ' 69' ' ' LEU . 2.8 mm? -134.92 132.5 38.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.371 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . 0.602 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 11.7 m-70 -144.32 139.96 28.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.43 ' CD1' ' O ' ' A' ' 4' ' ' VAL . 1.1 mm -135.04 139.09 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -144.3 140.06 28.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 130.59 5.51 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.507 1.129 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 23.6 m-20 -144.73 139.93 28.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.461 0.742 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 18.7 p90 -66.78 -7.21 19.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.963 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -111.46 -5.0 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.261 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.9 tt -51.06 -45.64 61.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . 0.531 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 149.65 -17.89 1.12 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . 0.531 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 0.0 OUTLIER 86.39 52.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -115.73 120.05 38.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.98 110.12 30.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -125.07 120.0 30.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.97 110.01 18.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.412 ' CD ' HD13 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -125.02 120.02 30.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.439 ' ND2' ' HB ' ' A' ' 101' ' ' VAL . 4.0 m120 -114.96 114.25 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . 0.418 ' O ' ' OE1' ' A' ' 12' ' ' GLU . . . -115.01 119.93 4.8 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -124.23 119.66 30.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 0.782 . . . . 0.0 110.304 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 19.9 t0 -133.65 127.42 32.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.4 ' C ' HD22 ' A' ' 90' ' ' LEU . 1.2 ptm180 -147.63 125.9 12.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . 0.4 HD22 ' C ' ' A' ' 89' ' ' ARG . 4.3 mm? -121.96 152.93 39.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 ptt180 -63.46 -30.23 71.39 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -58.2 -29.97 66.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 111.097 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.07 144.88 26.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 110.935 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.0 t -100.56 -19.55 5.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.619 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.22 -42.77 12.07 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.619 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 30.5 p90 34.86 66.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -98.4 109.93 3.91 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.152 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 105.85 2.16 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -75.13 86.97 0.79 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.503 1.127 . . . . 0.0 111.055 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.97 177.49 5.59 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 0.818 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.439 ' HB ' ' ND2' ' A' ' 85' ' ' ASN . 0.8 OUTLIER -61.42 -37.12 77.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.198 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.422 ' N ' HG12 ' A' ' 101' ' ' VAL . 14.7 tt -62.44 -37.49 78.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.232 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.7 mmtm -65.02 -35.6 81.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.465 ' HG3' ' N ' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -47.08 -37.48 9.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.465 ' N ' ' HG3' ' A' ' 104' ' ' GLU . 0.1 OUTLIER -48.05 -35.05 10.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 111.055 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 107' ' ' ILE . 1.4 pttp -47.1 -25.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.1 OUTLIER -39.97 -42.05 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 109' ' ' ASP . 23.2 p -136.37 -45.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.454 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 108' ' ' THR . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.407 1.067 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.501 0.191 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.81 121.8 14.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.948 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.8 mt-10 -142.58 138.7 30.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.269 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 p -115.02 127.54 72.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -144.98 119.11 9.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.459 ' HB ' ' CB ' ' A' ' 35' ' ' LEU . 1.5 mp -140.98 126.74 19.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 1.7 m -124.99 125.33 69.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 93.3 t -114.97 115.77 50.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.417 1.073 . . . . 0.0 109.288 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 54.2 m-80 -115.61 109.99 18.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.465 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.32 40.66 7.78 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.465 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.5 OUTLIER 33.06 58.58 0.46 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 0.765 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -101.21 123.2 44.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.16 170.67 14.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 178.93 51.34 0.08 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.425 1.078 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -154.02 -179.94 8.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.951 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 8.45 15.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -46.58 -35.57 5.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.011 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.1 mttp -51.12 -24.65 4.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.481 ' O ' ' CB ' ' A' ' 39' ' ' LEU . . . -86.98 -138.89 5.6 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.5 m -103.48 171.7 7.22 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -69.01 -57.17 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tm? -52.07 -58.63 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -137.07 163.59 30.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 108.317 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -129.89 88.79 0.3 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.545 1.153 . . . . 0.0 110.947 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.15 -14.84 14.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 0.797 . . . . 0.0 109.236 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 92.6 m -111.98 172.86 6.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 110.418 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -145.9 141.08 27.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 108.025 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.52 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -135.27 136.99 8.87 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.57 1.168 . . . . 0.0 110.944 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -108.61 -28.78 9.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 0.718 . . . . 0.0 109.274 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . 0.49 ' CD1' ' CD2' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -97.92 0.14 45.98 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 111.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.52 ' CD2' ' HA3' ' A' ' 28' ' ' GLY . 3.1 m-70 -89.93 168.17 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.396 1.06 . . . . 0.0 109.636 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.593 ' HB1' ' CE1' ' A' ' 60' ' ' HIS . . . -117.74 150.76 38.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . 0.445 ' OD1' ' CD1' ' A' ' 39' ' ' LEU . 0.0 OUTLIER -145.99 141.16 27.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.624 ' CZ ' ' OD1' ' A' ' 38' ' ' ASP . 0.1 OUTLIER -90.56 179.86 5.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.095 . . . . 0.0 110.95 -179.888 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.469 ' CD1' ' HB3' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -51.1 -20.84 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' C ' ' A' ' 34' ' ' PHE . . . -63.21 -8.52 24.54 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.494 1.121 . . . . 0.0 110.946 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 52.3 57.46 6.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.624 ' OD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -150.15 148.9 29.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.481 ' CB ' ' O ' ' A' ' 19' ' ' GLY . 1.6 tp -107.76 120.03 41.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.498 ' CB ' ' HB3' ' A' ' 48' ' ' ALA . 39.1 p90 -104.32 -21.93 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -76.78 -0.58 24.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.034 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.4 t -95.04 -58.83 2.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 108.342 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -106.17 -58.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 108.306 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 2.1 t0 71.36 15.39 6.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 13.2 mt -103.95 -62.56 2.05 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.599 1.187 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.2 p -96.61 -10.53 26.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 108.266 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.46 169.62 8.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.498 ' HB3' ' CB ' ' A' ' 40' ' ' PHE . . . 70.19 64.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.437 1.085 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -84.19 149.13 26.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.268 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 11.1 t80 -75.0 -1.25 21.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.074 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.93 -30.63 71.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 24.3 m120 -104.57 158.99 16.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.431 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -87.65 163.52 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.94 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -48.07 75.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 0.4 OUTLIER -44.94 -35.11 2.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 35' ' ' LEU . 3.6 mm-40 -47.42 -51.2 20.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 60' ' ' HIS . . . -64.95 -38.59 91.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 0.8 OUTLIER -45.0 -39.21 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.401 1.063 . . . . 0.0 110.98 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -54.21 -35.01 61.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.379 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.593 ' CE1' ' HB1' ' A' ' 32' ' ' ALA . 0.0 OUTLIER -57.83 -46.47 84.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.411 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 24.9 m -52.89 -43.88 66.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.412 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.468 ' CB ' ' HG3' ' A' ' 68' ' ' GLU . . . -77.7 -33.42 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.78 0.56 5.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -78.32 -56.76 4.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.588 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -115.1 -46.57 2.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.457 ' C ' ' O ' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -94.97 -153.05 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.423 1.077 . . . . 0.0 109.36 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -141.63 139.44 33.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.267 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.468 ' HG3' ' CB ' ' A' ' 62' ' ' ALA . 0.1 OUTLIER -136.49 139.97 42.69 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 1.134 . . . . 0.0 110.308 -179.954 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.419 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.01 130.02 35.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 41.0 m-70 -144.98 140.13 27.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.562 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.434 HG21 ' CD1' ' A' ' 107' ' ' ILE . 2.9 tt -135.1 129.91 51.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.95 130.01 5.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.576 1.172 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -145.0 136.36 25.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 0.783 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.5 m-85 -63.27 -11.72 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -113.02 -4.49 13.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.555 1.159 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -55.28 -28.14 51.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 130.64 -2.37 5.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.448 1.093 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 65.18 52.52 1.46 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 0.725 . . . . 0.0 110.306 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 27.9 p-10 -116.7 120.02 37.3 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 27.7 m -114.99 110.0 30.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 3.2 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.452 ' CD1' ' O ' ' A' ' 83' ' ' LEU . 0.0 OUTLIER -114.92 113.55 24.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.44 119.7 30.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -115.04 116.7 28.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.54 111.04 2.36 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.504 1.127 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -124.09 119.5 29.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -126.28 113.92 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.426 1.079 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -156.02 153.94 30.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 43.0 mt -126.18 171.51 10.82 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.356 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -33.06 41.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.53 1.144 . . . . 0.0 110.335 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.0 m-30 -53.33 -31.71 45.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 3.2 m-30 -85.52 147.51 26.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 110.985 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.1 t -112.5 -11.94 11.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.592 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -87.51 -34.41 18.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.371 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.592 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 34.6 p90 39.73 54.04 2.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.08 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -177.96 69.02 0.08 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.468 1.105 . . . . 0.0 110.993 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -35.51 3.06 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.508 1.794 . . . . 0.0 110.943 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -156.11 96.89 0.16 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -104.05 165.07 11.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 0.747 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 1.6 p -58.3 -35.16 52.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.585 1.178 . . . . 0.0 109.239 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.9 tt -61.76 -35.08 65.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.361 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.48 -35.25 79.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.499 ' O ' ' CG1' ' A' ' 107' ' ' ILE . 1.2 tp10 -57.61 -36.85 72.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.624 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -63.53 -34.93 78.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 111.025 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.624 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 35.8 mtmt -58.99 -47.4 85.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.499 ' CG1' ' O ' ' A' ' 104' ' ' GLU . 0.8 OUTLIER -37.77 -32.5 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.493 ' N ' HG13 ' A' ' 107' ' ' ILE . 2.9 p -154.38 -72.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.411 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.519 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.503 0.192 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.86 112.03 6.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.438 1.086 . . . . 0.0 109.991 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.5 137.7 30.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.8 p -115.75 131.53 67.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.6 132.84 21.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.255 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -143.8 138.06 24.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.3 p -142.17 122.66 11.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.458 ' HB ' ' NE ' ' A' ' 63' ' ' ARG . 72.3 t -125.65 125.61 68.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.306 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . 0.414 ' ND2' ' O ' ' A' ' 86' ' ' GLY . 4.7 m-80 -115.05 116.6 28.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.468 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 77.06 42.83 18.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.935 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.468 ' C ' ' O ' ' A' ' 10' ' ' GLY . 2.5 ptt-85 32.54 50.45 0.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 0.759 . . . . 0.0 110.351 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -122.48 136.87 54.99 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.47 141.25 39.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.384 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -127.2 27.6 4.75 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.518 1.136 . . . . 0.0 111.011 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.9 p -143.16 177.82 8.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.032 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.411 ' C ' ' N ' ' A' ' 18' ' ' LYS . 2.5 mttm -63.99 -13.9 49.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 58.2 p -46.61 -24.11 0.49 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.96 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -50.63 -51.56 47.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -70.51 -112.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.445 1.09 . . . . 0.0 110.963 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 23' ' ' CYS . 4.0 m -126.61 171.73 10.88 Favored 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -71.47 -11.03 60.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 tp -96.98 -59.97 1.68 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.329 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 20' ' ' CYS . 1.8 p -118.26 176.07 5.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.307 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -145.24 57.71 0.52 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.553 1.158 . . . . 0.0 111.043 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -107.17 -9.13 16.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.279 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 m -108.09 160.34 15.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.46 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.1 155.06 39.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 108.044 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.419 ' HA3' ' CD2' ' A' ' 39' ' ' LEU . . . -152.5 64.87 0.36 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.558 1.162 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -58.63 -53.1 62.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -74.42 -0.76 18.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.523 ' CG ' ' HB3' ' A' ' 41' ' ' PHE . 41.7 m170 -90.47 165.7 13.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.113 . . . . 0.0 109.645 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -95.26 151.12 19.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 109.364 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 t70 -93.31 154.0 18.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.58 ' CE2' ' HA3' ' A' ' 36' ' ' GLY . 33.4 t80 -113.75 142.55 45.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -49.72 -37.43 29.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.58 ' HA3' ' CE2' ' A' ' 34' ' ' PHE . . . -58.57 -14.5 21.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.031 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.487 ' CB ' ' O ' ' A' ' 36' ' ' GLY . 5.0 tt0 84.79 43.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -149.99 178.02 9.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.384 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.419 ' CD2' ' HA3' ' A' ' 28' ' ' GLY . 2.2 mp -119.84 118.71 31.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.413 ' O ' ' CD2' ' A' ' 40' ' ' PHE . 42.2 p90 -104.89 26.43 9.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.523 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -109.49 -0.05 19.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.966 -179.927 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.7 m -98.44 -60.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 108.279 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 72.3 m -110.1 -59.97 1.86 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 23.9 t70 68.92 19.15 8.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 tt -104.13 -53.3 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.0 p -99.88 -16.75 17.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.02 169.46 9.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.238 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 76.55 65.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -83.99 152.1 24.63 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.525 1.141 . . . . 0.0 110.273 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -83.0 2.04 36.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 111.027 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -16.2 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 111.006 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.16 -179.3 4.0 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.503 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 1.1 ttm -96.34 172.81 7.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.72 -35.12 68.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -44.96 -34.95 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.503 ' CG ' ' O ' ' A' ' 53' ' ' MET . 0.9 OUTLIER -45.02 -42.57 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.79 -51.46 62.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -48.62 -35.0 12.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.409 ' O ' ' HG3' ' A' ' 63' ' ' ARG . 26.9 mmmt -44.97 -55.0 5.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -50.03 -54.96 16.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.638 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.8 m -59.32 -34.93 72.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.517 ' HB2' ' CG ' ' A' ' 68' ' ' GLU . . . -60.79 -52.43 65.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.458 ' NE ' ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -87.79 9.83 20.47 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 110.277 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 11.7 t60 -75.59 -53.64 8.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.42 1.075 . . . . 0.0 109.568 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -114.62 -64.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.255 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.513 ' CG1' ' N ' ' A' ' 67' ' ' ASP . 1.7 p -95.15 -152.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . 0.513 ' N ' ' CG1' ' A' ' 66' ' ' VAL . 4.4 t0 -138.42 130.22 28.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.517 ' CG ' ' HB2' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -142.73 139.96 31.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.462 ' CD1' HG22 ' A' ' 107' ' ' ILE . 0.1 OUTLIER -134.96 131.32 37.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 4.8 t60 -143.69 140.06 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.587 1.179 . . . . 0.0 109.609 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -134.97 130.23 51.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 37.5 m-20 -144.22 140.03 29.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 129.98 5.3 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 14.8 t30 -144.39 139.48 28.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -58.5 -13.9 6.66 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.555 1.16 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -99.9 -7.34 25.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.308 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.5 tt -50.32 -47.95 55.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.091 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.06 29.65 0.15 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.428 1.08 . . . . 0.0 110.967 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 48.1 47.69 18.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.329 -179.899 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 47.4 m-20 -124.47 119.68 29.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 2.9 p -116.87 110.56 31.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 20.7 mt -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.294 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 5.4 tt -114.98 118.05 32.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 5.4 tptm -125.07 119.98 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -114.96 117.43 30.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . 0.414 ' O ' ' ND2' ' A' ' 9' ' ' ASN . . . -117.44 120.08 4.66 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.605 1.191 . . . . 0.0 110.945 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -124.86 119.9 30.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.728 . . . . 0.0 110.349 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -114.92 116.27 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.27 154.5 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 110.268 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . 0.505 HD12 ' CD1' ' A' ' 93' ' ' TYR . 0.1 OUTLIER -151.39 157.08 41.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.27 -33.39 75.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -76.79 1.81 16.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . 0.505 ' CD1' HD12 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -98.67 150.55 21.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 -179.894 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 16.5 t -109.78 -10.73 11.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 1.8 tppp? -83.1 -54.09 5.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.642 ' CD2' ' O ' ' A' ' 96' ' ' PHE . 27.8 p90 34.46 59.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.43 122.4 6.46 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.58 1.175 . . . . 0.0 111.049 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 134.68 18.16 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.475 1.776 . . . . 0.0 110.983 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -114.8 83.3 0.33 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.401 1.063 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -92.78 147.88 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 0.729 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.405 HG22 ' N ' ' A' ' 102' ' ' ILE . 17.3 m -47.74 -34.92 4.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.405 ' N ' HG22 ' A' ' 101' ' ' VAL . 0.4 OUTLIER -63.22 -41.22 91.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.486 ' CD ' ' HD3' ' A' ' 106' ' ' LYS . 0.3 OUTLIER -63.45 -35.03 79.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.232 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.519 ' O ' ' CG2' ' A' ' 107' ' ' ILE . 1.7 tp10 -45.57 -51.39 12.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.435 ' CD1' ' HB3' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -47.1 -34.98 6.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.56 ' O ' ' C ' ' A' ' 107' ' ' ILE . 3.5 pttm -55.72 -15.43 3.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.56 ' C ' ' O ' ' A' ' 106' ' ' LYS . 5.2 pt -26.8 -48.47 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.463 ' N ' ' O ' ' A' ' 106' ' ' LYS . 21.8 p -151.36 -50.9 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.435 ' HB3' ' CD1' ' A' ' 105' ' ' PHE . 22.5 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.3 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.494 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -119.1 130.28 55.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.0 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.89 124.73 13.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.7 p -130.7 122.23 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -143.27 131.25 21.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.442 HG22 ' CB ' ' A' ' 84' ' ' LYS . 4.5 mp -142.44 128.62 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.1 p -126.09 139.56 51.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 3.2 m -131.1 110.88 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 13.9 m-20 -128.03 112.57 14.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.02 -0.1 25.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CG ' ' NH1' ' A' ' 63' ' ' ARG . 2.2 ttm-85 46.87 53.54 10.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.55 154.18 38.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -134.59 147.04 50.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.21 53.14 0.3 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.488 1.118 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -156.14 178.65 10.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.453 0.737 . . . . 0.0 110.03 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -3.99 29.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.355 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.4 p -48.49 -34.58 11.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.969 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -55.16 -20.16 9.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -81.03 -123.71 0.59 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -138.18 163.72 31.0 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -67.53 -18.56 65.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -106.91 -60.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.258 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' CYS . 1.3 m -105.98 170.42 7.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 108.347 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.0 63.75 0.31 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.427 1.079 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.09 -14.87 14.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 t -111.79 157.09 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -156.59 147.64 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.528 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -163.88 148.88 15.51 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -94.52 -18.92 20.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 0.824 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 14.4 t80 -74.21 -0.6 17.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.557 1.16 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.528 ' CD2' ' HA3' ' A' ' 28' ' ' GLY . 2.8 m-70 -111.67 178.84 4.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.553 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -127.39 170.89 12.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.217 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -117.53 154.66 31.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.458 ' CE2' ' HB2' ' A' ' 57' ' ' ALA . 4.0 m-85 -113.43 173.7 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.48 ' N ' HD23 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -53.45 -42.73 67.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.598 1.186 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.418 ' O ' ' HB3' ' A' ' 37' ' ' GLU . . . -58.18 -12.42 11.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.532 1.145 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.418 ' HB3' ' O ' ' A' ' 36' ' ' GLY . 2.5 tt0 69.53 57.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 110.292 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -150.04 179.92 7.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.494 HD23 ' CD2' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -130.68 117.99 20.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.467 ' O ' ' CG ' ' A' ' 40' ' ' PHE . 1.2 p90 -105.07 22.65 14.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.479 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -109.26 -0.05 19.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -102.37 -55.64 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 108.367 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.502 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 1.4 p -110.14 -59.7 1.9 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.152 . . . . 0.0 108.267 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.618 ' C ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 66.21 14.94 9.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -103.01 -62.93 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 16.3 p -87.26 -16.75 34.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.226 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.43 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.05 170.04 8.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.43 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 78.92 65.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -84.0 145.68 28.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -75.76 2.0 13.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 20.1 ptm -72.75 -1.05 14.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.039 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . 0.404 ' OD1' ' OE2' ' A' ' 56' ' ' GLU . 2.7 m-80 -110.05 168.87 9.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' MET . . . . . 0.486 ' CB ' ' HG3' ' A' ' 56' ' ' GLU . 0.4 OUTLIER -90.26 159.1 16.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -52.98 52.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.71 -35.19 5.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.486 ' HG3' ' CB ' ' A' ' 53' ' ' MET . 2.9 mt-10 -48.83 -44.11 39.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.458 ' HB2' ' CE2' ' A' ' 34' ' ' PHE . . . -64.98 -44.73 88.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -44.97 -35.07 2.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.943 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -45.0 -46.99 11.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.44 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.66 -49.46 47.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.617 1.198 . . . . 0.0 109.578 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.44 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 5.5 m -64.96 -35.04 79.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.543 1.152 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.552 ' CB ' ' CB ' ' A' ' 68' ' ' GLU . . . -62.85 -57.05 12.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.473 ' NH1' ' CG ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -76.1 10.17 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.456 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 12.9 t-80 -76.38 -64.47 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.603 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.89 -51.28 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.481 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.5 t -94.93 -153.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -139.78 132.39 28.82 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.552 ' CB ' ' CB ' ' A' ' 62' ' ' ALA . 1.6 tm-20 -145.06 140.01 27.79 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.481 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.3 OUTLIER -135.02 133.09 39.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.103 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.17 . . . . 0.0 109.651 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.468 ' CG2' HG22 ' A' ' 107' ' ' ILE . 0.2 OUTLIER -134.97 130.07 51.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.551 1.157 . . . . 0.0 109.227 -179.934 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.05 140.05 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.07 130.18 5.36 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.575 1.172 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 19.8 m-20 -145.01 131.59 19.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -73.95 -3.0 26.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -108.28 -5.61 16.72 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -64.96 0.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 165.36 34.55 0.02 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.92 53.02 12.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.762 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -122.52 119.79 31.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . 0.427 ' C ' HD22 ' A' ' 82' ' ' LEU . 52.7 t -120.63 109.93 26.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.443 ' CD2' ' N ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -123.56 120.0 31.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.7 tp -114.94 116.25 28.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.442 ' CB ' HG22 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -125.0 119.97 30.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.602 1.188 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.433 ' OD1' ' N ' ' A' ' 85' ' ' ASN . 0.6 OUTLIER -114.94 119.98 38.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.2 118.6 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -124.93 119.95 30.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.218 -179.917 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -129.92 115.13 16.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -148.65 153.7 38.66 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 1.092 . . . . 0.0 110.257 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -131.54 174.0 10.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -64.69 -31.34 72.52 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -64.84 -21.99 66.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -87.07 139.76 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.974 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 59.1 t -99.99 -2.16 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.348 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.596 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.4 mttt -87.76 -49.33 7.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.596 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 50.6 p90 40.51 39.9 0.8 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.78 148.28 42.41 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.499 1.124 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 99' ' ' GLY . 18.3 Cg_endo -75.04 5.88 3.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 0.0 110.917 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 98' ' ' PRO . . . 32.13 62.16 0.3 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -92.43 163.21 13.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 0.777 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.553 ' O ' ' CG ' ' A' ' 104' ' ' GLU . 15.1 m -44.94 -36.41 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.473 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 mt -46.2 -52.07 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -35.81 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.553 ' CG ' ' O ' ' A' ' 101' ' ' VAL . 4.0 pt-20 -45.07 -36.23 3.46 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.266 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.645 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -45.14 -35.1 2.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.005 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.499 ' HG3' ' CZ ' ' A' ' 105' ' ' PHE . 1.2 mtpp -53.84 -19.35 4.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.493 ' CG2' ' O ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -37.26 -41.29 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 32.9 p -137.71 -59.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.455 0.169 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.3 m -144.94 114.92 7.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 110.019 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.9 mt-10 -141.0 110.02 6.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.2 p -120.99 120.13 61.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -137.56 139.58 40.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.913 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.477 HG23 ' CD2' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -144.41 121.91 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.7 p -121.14 126.15 74.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.368 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 3.4 t -130.23 112.97 24.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.258 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.0 110.06 17.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.365 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.499 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 82.0 54.15 3.49 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.002 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.499 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 29.94 47.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 0.741 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -93.4 130.26 39.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.342 179.936 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.464 ' CB ' ' HD3' ' A' ' 18' ' ' LYS . . . -139.47 162.78 34.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.7 43.65 0.28 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.564 1.165 . . . . 0.0 110.97 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -154.03 177.8 10.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 0.707 . . . . 0.0 109.962 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.12 -3.76 41.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 9.1 p -54.43 -33.68 59.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.982 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.464 ' HD3' ' CB ' ' A' ' 13' ' ' ALA . 2.1 mmmt -50.46 -28.47 8.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -74.07 -102.45 0.09 OUTLIER Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 7.7 m -135.16 169.45 17.43 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.414 ' HB3' ' CB ' ' A' ' 38' ' ' ASP . . . -65.63 -45.25 83.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -96.79 -45.83 6.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.16 177.4 6.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 108.345 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.49 55.18 0.26 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.06 -13.47 14.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 0.741 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.527 ' C ' ' CG ' ' A' ' 27' ' ' TRP . 9.9 m -102.19 173.05 6.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.433 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . 0.527 ' CG ' ' C ' ' A' ' 26' ' ' THR . 0.0 OUTLIER -167.71 139.24 3.02 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.54 ' HA3' ' CE1' ' A' ' 31' ' ' HIS . . . -173.68 147.69 9.63 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -104.77 -39.76 6.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -51.0 -20.77 1.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.971 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.617 ' CD2' ' CD2' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -93.24 169.02 10.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.564 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.532 ' HB2' ' CG ' ' A' ' 60' ' ' HIS . . . -119.3 152.51 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -116.46 175.22 5.66 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.589 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 4.2 m-85 -108.56 179.52 4.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 0.0 110.973 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.477 ' CD2' HG23 ' A' ' 6' ' ' ILE . 24.2 mt -53.12 -26.83 17.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.495 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -85.5 25.16 6.6 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.495 ' C ' ' O ' ' A' ' 36' ' ' GLY . 3.3 pt-20 30.87 73.64 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 0.791 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CB ' ' HB3' ' A' ' 21' ' ' ALA . 2.7 p30 -150.06 146.0 26.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.465 HD22 ' CB ' ' A' ' 31' ' ' HIS . 2.1 tm? -113.67 119.81 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.162 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.552 ' CG ' ' HB3' ' A' ' 48' ' ' ALA . 34.7 p90 -105.13 -7.79 18.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.617 ' CD2' ' CD2' ' A' ' 31' ' ' HIS . 37.4 t80 -66.57 -6.62 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.411 1.069 . . . . 0.0 110.983 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.6 p -82.84 -59.57 2.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.384 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.437 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.8 p -110.12 -53.63 2.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.272 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.483 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 72.49 14.83 5.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.2 mt -104.07 -63.05 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.7 p -90.22 -10.07 45.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.07 169.59 9.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.552 ' HB3' ' CG ' ' A' ' 40' ' ' PHE . . . 64.44 64.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -83.88 145.24 28.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -78.09 -1.99 35.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.4 mtp -65.1 -9.72 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -100.48 -177.88 3.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 21.8 mmt -86.62 150.57 24.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 110.924 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 57' ' ' ALA . 7.0 ptt? -64.85 -43.22 93.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . 0.413 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.4 m-20 -45.47 -36.04 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 41.0 mt-10 -52.85 -37.92 60.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.261 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . 0.589 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.93 -54.76 25.69 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.435 1.084 . . . . 0.0 109.362 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -46.45 -40.03 11.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.994 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.431 ' NZ ' HD22 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -64.86 -45.34 86.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.538 ' C ' ' CD2' ' A' ' 60' ' ' HIS . 0.2 OUTLIER -50.38 -44.3 54.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.6 m -64.55 -35.02 79.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.398 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' A' ' 68' ' ' GLU . . . -76.67 -36.66 57.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.429 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -77.78 9.7 3.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 110.27 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -92.02 -48.95 6.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 5.4 p-10 -114.99 -52.88 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.414 1.071 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.416 ' O ' ' O ' ' A' ' 62' ' ' ALA . 13.7 m -94.89 -153.4 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -137.43 137.04 38.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.483 ' HG3' ' CB ' ' A' ' 62' ' ' ALA . 2.4 mm-40 -144.75 140.0 28.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.545 ' N ' ' CD1' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 129.97 35.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . 0.456 ' N ' ' OE2' ' A' ' 104' ' ' GLU . 68.1 m-70 -144.94 140.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.566 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -135.02 129.92 51.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.95 140.01 27.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 129.95 5.3 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.431 1.082 . . . . 0.0 111.066 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -144.72 139.97 28.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 0.755 . . . . 0.0 109.346 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 16.6 p90 -59.4 -14.01 10.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.79 -4.69 16.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.351 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 7.6 tt -52.22 -46.13 65.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 0.0 109.258 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 145.42 -2.18 1.08 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 7.8 mtp180 65.8 53.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 0.743 . . . . 0.0 110.236 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -122.13 120.0 32.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.1 110.35 30.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 90.1 mt -125.01 119.96 30.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 2.5 tt -115.26 110.0 18.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.462 ' HB3' ' CD1' ' A' ' 6' ' ' ILE . 0.8 OUTLIER -125.02 119.96 30.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.497 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 76.3 m-20 -114.89 114.24 25.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -122.26 119.9 4.15 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.473 1.108 . . . . 0.0 110.987 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -122.19 120.04 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.276 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . 0.609 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 15.7 t0 -116.96 135.65 53.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . 0.452 ' NH1' ' C ' ' A' ' 90' ' ' LEU . 0.7 OUTLIER -146.51 131.03 17.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 110.323 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . 0.452 ' C ' ' NH1' ' A' ' 89' ' ' ARG . 28.0 mt -118.26 167.62 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 16.8 ptt85 -75.9 -12.62 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -77.05 -33.95 57.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -123.97 152.55 42.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.061 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 72.1 t -111.21 -41.12 4.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -62.99 -63.62 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.42 179.927 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.609 ' CD1' ' O ' ' A' ' 88' ' ' ASP . 0.3 OUTLIER 36.18 55.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.023 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . 0.559 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -23.7 95.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.489 1.118 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . 0.44 ' N ' ' O ' ' A' ' 96' ' ' PHE . 18.5 Cg_endo -74.96 83.84 1.75 Allowed 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.568 1.825 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.13 97.88 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.97 154.22 19.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.578 0.811 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.497 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 34.9 m -46.63 -37.4 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.437 ' N ' HG21 ' A' ' 101' ' ' VAL . 2.7 tp -64.75 -43.05 96.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 42.1 mmtt -65.02 -47.67 76.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 109.349 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.551 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 1.1 tp10 -62.07 -45.98 91.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.631 ' CD2' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -45.04 -35.09 2.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.921 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.519 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 33.2 mtmt -56.79 -48.5 77.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.551 ' HB ' ' O ' ' A' ' 104' ' ' GLU . 0.9 OUTLIER -32.77 -41.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.489 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 8.9 t -156.3 -58.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 1.076 . . . . 0.0 110.435 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.631 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 1.6 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.483 0.182 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -121.55 122.4 39.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -143.86 128.46 18.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.6 p -115.04 139.55 40.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . 0.464 ' ND2' ' CD1' ' A' ' 71' ' ' ILE . 3.0 t-20 -143.04 125.4 15.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.404 HG22 ' O ' ' A' ' 6' ' ' ILE . 4.3 tt -139.37 129.05 30.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.6 p -141.91 134.34 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 5.3 t -143.07 113.21 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -117.59 112.73 20.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.451 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 76.95 40.96 24.09 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.585 ' CD ' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 35.01 50.52 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.7 134.04 36.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -114.72 138.55 50.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.59 28.41 0.19 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.499 1.125 . . . . 0.0 111.053 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' SER . . . . . 0.425 ' OG ' ' OG ' ' A' ' 17' ' ' SER . 0.0 OUTLIER -133.39 170.35 15.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.55 0.794 . . . . 0.0 110.013 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.8 mmtp -82.15 11.65 5.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.425 ' OG ' ' OG ' ' A' ' 15' ' ' SER . 7.8 p -82.04 -13.48 57.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.415 1.072 . . . . 0.0 109.973 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.75 -38.5 64.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -76.72 -141.22 1.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.562 1.164 . . . . 0.0 111.027 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -103.84 158.1 16.63 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.347 -0.982 . . . . 0.0 108.347 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.412 ' N ' ' HB3' ' A' ' 38' ' ' ASP . . . -51.0 -24.6 3.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.4 tm? -70.01 -59.88 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 20' ' ' CYS . 6.3 m -142.92 165.91 26.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 108.289 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -113.14 69.73 0.23 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.592 1.183 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.57 -32.8 6.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.321 179.916 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -90.19 157.39 17.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -139.89 144.51 37.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.03 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . 0.504 ' CA ' HD22 ' A' ' 39' ' ' LEU . . . -166.59 117.23 0.73 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.51 1.131 . . . . 0.0 110.986 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.66 -38.63 11.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 0.727 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -50.1 -21.18 1.18 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 111.027 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.625 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 9.9 t60 -91.52 171.07 9.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.614 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.605 ' N ' ' CG ' ' A' ' 31' ' ' HIS . . . -115.93 120.21 38.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -86.07 134.68 33.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 29.4 m-85 -98.0 179.98 4.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -49.93 -27.88 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.81 -31.37 58.06 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.971 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 72.46 49.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 0.773 . . . . 0.0 110.352 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.412 ' HB3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -150.08 173.33 13.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.625 ' HG ' ' CD2' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -109.59 119.54 39.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.671 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.0 OUTLIER -102.31 8.75 40.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.951 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.581 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 3.1 t80 -99.12 -0.71 41.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.8 p -107.46 -55.26 2.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.102 . . . . 0.0 108.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.403 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.3 t -109.76 -60.08 1.83 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 108.242 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.456 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 63.01 14.88 7.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 82.0 mt -104.07 -63.14 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.6 p -93.57 -9.99 36.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 108.275 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.97 168.43 9.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.239 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 67.68 63.92 0.4 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -84.17 130.04 34.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . 0.47 ' O ' ' CG ' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -76.32 0.63 18.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 5.8 ttm -55.22 -18.07 5.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.48 -175.5 5.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.602 1.189 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.45 158.55 20.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.98 -36.04 62.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 111.005 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -44.95 -35.07 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -44.91 -40.16 6.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.68 -52.73 55.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.21 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.407 ' O ' HG21 ' A' ' 61' ' ' THR . 13.8 m-85 -61.91 -35.22 77.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.014 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -44.99 -35.34 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.408 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -64.68 -55.01 22.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.153 . . . . 0.0 109.591 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.493 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 7.9 t -61.18 -34.93 75.85 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.419 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.464 ' N ' HG22 ' A' ' 61' ' ' THR . . . -56.81 -55.19 37.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.603 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -86.91 8.33 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.493 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 1.9 t60 -75.03 -55.94 5.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.596 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.16 -54.79 2.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.452 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.1 m -94.93 -159.72 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.372 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -134.97 130.01 35.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 109.289 -179.91 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -145.03 140.03 27.85 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.458 ' O ' ' CG1' ' A' ' 107' ' ' ILE . 2.2 pt? -135.03 131.01 36.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.584 1.177 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -138.65 140.02 38.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.606 1.192 . . . . 0.0 109.586 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.464 ' CD1' ' ND2' ' A' ' 5' ' ' ASN . 2.9 tt -135.0 130.0 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -144.99 140.04 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.584 1.177 . . . . 0.0 109.261 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.15 130.11 5.33 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -145.01 139.39 27.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 20.3 p90 -71.08 -3.29 18.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 111.002 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -111.23 -5.35 14.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 4.0 tp -51.36 -64.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.95 33.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 47.97 52.45 12.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.393 0.702 . . . . 0.0 110.3 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -117.24 117.68 30.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 6.5 p -122.55 110.12 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 27.5 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . 0.46 ' CD2' ' OD1' ' A' ' 85' ' ' ASN . 0.3 OUTLIER -115.71 110.02 18.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.404 ' N ' HD22 ' A' ' 83' ' ' LEU . 3.1 tmmm? -125.02 119.98 30.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.46 ' OD1' ' CD2' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -115.05 114.23 25.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.51 115.5 3.43 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.46 1.1 . . . . 0.0 110.931 -179.928 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -124.73 119.22 28.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 0.791 . . . . 0.0 110.284 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -115.4 138.68 50.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.3 127.92 38.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -134.69 176.78 8.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -32.07 72.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -62.76 -33.33 74.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.22 125.86 42.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.084 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . 0.513 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 0.5 OUTLIER -113.09 -37.69 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -59.71 -29.78 68.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.513 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 15.7 m-85 60.17 55.58 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.94 110.13 2.65 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 123.71 8.09 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.528 1.804 . . . . 0.0 111.053 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -94.51 95.87 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -116.92 153.21 32.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 0.784 . . . . 0.0 109.352 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 2.5 p -46.62 -37.53 3.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.434 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 6.8 tt -65.09 -41.72 92.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 100' ' ' ALA . 43.8 mmtt -65.05 -37.31 87.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 59.5 mm-40 -45.25 -35.14 3.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.582 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.8 OUTLIER -45.62 -35.04 3.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 110.977 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -46.94 -26.02 0.91 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.334 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.458 ' CG1' ' O ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -39.02 -37.11 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.952 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.436 ' N ' HG22 ' A' ' 107' ' ' ILE . 2.0 p -139.71 -64.24 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.422 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.103 . . . . 0.0 109.263 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.521 0.2 . . . . 0.0 111.08 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -139.96 134.75 31.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -145.05 123.43 12.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.2 p -115.07 110.6 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . 0.45 ' ND2' ' OE1' ' A' ' 104' ' ' GLU . 1.9 p-10 -130.15 132.66 46.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.46 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -142.41 127.63 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.2 p -126.17 123.59 64.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.61 1.194 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.411 ' CG1' ' HA ' ' A' ' 11' ' ' ARG . 74.1 t -117.96 130.6 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . 0.42 ' O ' ' OD2' ' A' ' 88' ' ' ASP . 41.8 t30 -119.24 114.67 22.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 64.26 27.37 71.47 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.527 1.142 . . . . 0.0 110.932 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.411 ' HA ' ' CG1' ' A' ' 8' ' ' VAL . 6.0 mtp180 64.57 59.55 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.271 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -104.22 147.61 27.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.65 145.76 32.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -109.22 -25.58 5.51 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.09 -179.84 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 0.766 . . . . 0.0 110.013 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -88.22 15.67 7.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 19' ' ' GLY . 17.9 p -42.95 -27.69 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 16' ' ' LYS . 3.9 mtpp -50.57 -22.48 2.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.406 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -83.34 -106.42 0.51 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.474 1.109 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' CYS . 77.2 m -127.21 163.5 23.76 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.483 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -58.66 -39.74 81.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 20.3 tp -106.51 -44.11 4.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.4 m -90.42 160.3 16.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 108.277 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.37 77.03 0.19 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.477 1.11 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.64 -41.18 4.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 0.806 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' THR . . . . . 0.41 HG22 ' N ' ' A' ' 27' ' ' TRP . 1.9 m -91.05 154.84 19.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.437 1.086 . . . . 0.0 110.335 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . 0.447 ' O ' ' CD1' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -154.77 141.51 19.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 107.971 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 174.5 168.08 34.79 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -106.69 -22.21 12.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 0.729 . . . . 0.0 109.316 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -50.13 -27.68 6.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.566 ' CD2' HD12 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -97.41 166.98 11.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 0.0 109.58 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.94 159.53 15.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -111.23 175.26 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.58 1.175 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . 0.451 ' HA ' ' CD ' ' A' ' 56' ' ' GLU . 31.0 m-85 -134.5 159.22 41.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.46 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 8.5 mt -51.9 -28.98 18.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -73.04 -1.15 55.69 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 58.6 56.29 4.33 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.546 0.792 . . . . 0.0 110.262 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.483 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 0.6 OUTLIER -150.12 155.8 40.49 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.566 HD12 ' CD2' ' A' ' 31' ' ' HIS . 0.5 OUTLIER -117.57 117.81 30.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.304 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.634 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.0 OUTLIER -104.27 27.92 7.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 110.936 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.487 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.61 -6.08 18.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.976 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.4 p -108.69 -49.57 3.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.444 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -109.98 -59.82 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 108.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.444 ' OD2' ' O ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 59.13 15.32 4.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 10.9 mm -103.95 -62.45 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.26 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.0 p -92.39 -11.51 34.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.11 . . . . 0.0 108.271 -179.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.84 169.65 8.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 78.4 64.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 109.327 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -83.69 145.68 28.64 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 39.9 t80 -76.23 2.07 14.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.89 -16.49 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.907 -179.908 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 5.1 m120 -107.19 -175.07 2.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -107.24 163.08 13.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 110.936 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 18.1 ptm -61.68 -35.15 77.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 17.1 m-20 -45.05 -34.94 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.451 ' CD ' ' HA ' ' A' ' 34' ' ' PHE . 3.9 tp10 -46.12 -51.71 13.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -44.99 -37.11 3.78 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 7.6 t80 -59.38 -35.01 73.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.467 ' NZ ' ' O ' ' A' ' 68' ' ' GLU . 0.2 OUTLIER -45.55 -54.82 7.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -54.89 28.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.634 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 21.5 m -51.55 -35.22 39.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.075 . . . . 0.0 110.353 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.522 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -80.77 -54.08 5.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 79.6 mtm180 -65.6 4.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.343 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.522 ' H ' ' C ' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -75.14 -57.86 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.557 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -114.74 -54.4 2.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.433 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.7 t -95.44 -158.45 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . 0.415 ' H ' ' CG1' ' A' ' 66' ' ' VAL . 11.6 m-20 -136.74 139.82 42.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.467 ' O ' ' NZ ' ' A' ' 59' ' ' LYS . 38.1 mt-10 -140.26 140.01 35.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -134.97 130.01 35.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 -141.97 140.02 32.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.628 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -135.04 129.94 51.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.95 140.02 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 130.06 5.33 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.547 1.154 . . . . 0.0 110.921 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.9 t30 -145.01 139.98 27.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.324 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . 0.477 ' O ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.72 -7.0 6.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -105.22 -16.86 14.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.06 -48.6 52.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 109.385 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.17 20.2 0.26 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.443 1.089 . . . . 0.0 111.068 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 48.1 52.89 12.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.525 0.78 . . . . 0.0 110.381 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -119.12 118.72 32.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 -179.919 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 8.3 p -116.35 110.07 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.436 HD13 ' N ' ' A' ' 82' ' ' LEU . 2.4 mp -124.99 117.85 24.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -118.85 110.02 16.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 109.243 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.98 120.01 30.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . 0.415 ' OD1' ' CG2' ' A' ' 101' ' ' VAL . 0.0 OUTLIER -114.99 116.19 28.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.343 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.43 117.1 3.59 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.513 1.133 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -124.31 119.75 30.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 0.721 . . . . 0.0 110.361 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . 0.42 ' OD2' ' O ' ' A' ' 9' ' ' ASN . 24.9 p30 -123.31 154.0 39.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.352 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.9 144.42 20.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.338 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.3 mt -152.43 177.49 10.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.1 ptp180 -57.43 -20.61 31.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 110.275 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -65.04 -15.52 62.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.468 1.105 . . . . 0.0 110.982 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . 0.466 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 0.1 OUTLIER -95.96 155.22 16.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.57 -40.59 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.407 ' HG3' ' N ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -94.38 -25.52 16.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CD1' ' HB3' ' A' ' 93' ' ' TYR . 45.6 m-85 52.16 57.06 6.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.023 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -93.51 116.83 5.29 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.576 1.173 . . . . 0.0 110.945 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 171.42 18.36 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.483 1.781 . . . . 0.0 110.983 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -129.31 93.25 0.33 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -90.34 178.3 6.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.415 ' CG2' ' OD1' ' A' ' 85' ' ' ASN . 51.1 t -55.35 -40.65 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -55.94 -39.02 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.266 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.91 -35.55 81.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.45 ' OE1' ' ND2' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -63.4 -39.72 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.441 1.088 . . . . 0.0 110.273 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -58.0 -35.4 71.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 111.055 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . 0.45 ' C ' ' N ' ' A' ' 108' ' ' THR . 28.3 ttpt -44.81 -26.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.233 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.425 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -37.98 -32.0 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.45 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.9 t -164.41 -39.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.6 t0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.548 0.214 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.98 134.48 45.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.948 -179.918 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -141.84 121.56 13.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 t -117.29 115.87 50.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -140.63 117.54 11.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.472 HG13 ' CB ' ' A' ' 84' ' ' LYS . 1.1 mp -138.17 133.99 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.37 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.401 HG12 ' CD ' ' A' ' 104' ' ' GLU . 41.5 t -144.26 139.19 24.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 83.5 t -122.71 117.55 52.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.8 t-20 -115.16 110.54 19.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.252 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.17 16.36 15.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.476 1.11 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.8 mtm180 39.16 50.51 1.88 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.48 0.753 . . . . 0.0 110.229 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -120.91 139.66 52.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -162.46 38.72 0.36 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 111.057 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' SER . . . . . 0.423 ' C ' ' H ' ' A' ' 17' ' ' SER . 8.4 p -127.68 180.0 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 0.722 . . . . 0.0 110.078 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.67 14.66 1.6 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' SER . . . . . 0.423 ' H ' ' C ' ' A' ' 15' ' ' SER . 27.4 p -80.51 7.0 10.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LYS . . . . . 0.501 ' O ' ' CB ' ' A' ' 39' ' ' LEU . 40.9 mttm -90.74 -20.51 22.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' GLY . . . . . 0.441 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -83.19 -149.43 8.71 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.433 1.083 . . . . 0.0 111.02 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 35.2 m -97.41 161.1 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.53 -48.27 80.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -58.08 -57.74 11.5 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.569 1.168 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 29.4 p -144.07 154.5 43.29 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 108.289 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.69 96.57 0.75 Allowed Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.98 -33.46 6.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -98.57 136.98 37.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.433 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -124.58 149.04 47.44 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 171.99 132.28 1.47 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.542 1.151 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -92.29 -2.79 56.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.421 0.718 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -78.88 -0.32 30.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 111.011 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.468 ' HB3' ' CD1' ' A' ' 39' ' ' LEU . 15.8 m170 -113.99 169.49 8.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.534 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' ALA . . . . . 0.424 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -109.17 129.25 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -95.83 163.75 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 89.9 m-85 -111.32 178.98 4.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' LEU . . . . . 0.495 ' CB ' ' OE2' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -60.85 -21.83 63.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' GLY . . . . . 0.513 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.22 32.04 4.54 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' GLU . . . . . 0.513 ' C ' ' O ' ' A' ' 36' ' ' GLY . 6.1 pt-20 30.04 55.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -137.35 166.55 23.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' LEU . . . . . 0.501 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -132.81 117.94 18.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' PHE . . . . . 0.508 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.07 19.14 21.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' PHE . . . . . 0.465 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.7 OUTLIER -101.98 -0.06 34.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.981 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.43 -50.88 2.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 1.149 . . . . 0.0 108.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' CYS . . . . . 0.429 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 23.1 m -109.63 -59.95 1.84 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.518 1.136 . . . . 0.0 108.273 -179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' ASP . . . . . 0.475 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 62.32 14.83 7.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 20.7 mt -104.0 -62.93 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.2 p -90.49 -10.68 42.73 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.517 1.136 . . . . 0.0 108.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.12 167.52 10.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 77.59 64.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -83.92 141.77 31.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -74.95 -0.89 20.18 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.448 1.092 . . . . 0.0 110.935 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -4.0 21.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -102.65 174.13 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -90.54 155.92 18.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.5 -34.94 79.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 111.053 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.27 -35.08 73.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.309 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 35' ' ' LEU . 0.7 OUTLIER -45.06 -44.83 10.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.84 -45.18 87.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -50.53 -38.95 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.487 ' CB ' HD21 ' A' ' 35' ' ' LEU . 4.6 tppp? -45.0 -53.09 8.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' HIS . . . . . 0.426 ' HA ' ' NH1' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -44.99 -55.0 5.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 109.607 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.403 ' O ' ' HB3' ' A' ' 64' ' ' HIS . 0.5 OUTLIER -64.92 -35.02 79.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' ALA . . . . . 0.483 ' CB ' ' HB3' ' A' ' 68' ' ' GLU . . . -64.14 -47.8 78.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH1' ' HA ' ' A' ' 60' ' ' HIS . 0.1 OUTLIER -87.53 9.88 19.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.295 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 61' ' ' THR . 10.1 t-80 -84.7 -48.27 9.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.556 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -114.44 -59.73 1.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 109.288 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' VAL . . . . . 0.427 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.4 t -94.94 -154.81 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -135.53 133.02 37.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' GLU . . . . . 0.483 ' HB3' ' CB ' ' A' ' 62' ' ' ALA . 1.8 tt0 -144.61 139.99 28.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 69' ' ' LEU . . . . . 0.461 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 130.03 35.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -145.06 139.88 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.632 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 71' ' ' ILE . . . . . 0.566 HD11 ' CD1' ' A' ' 105' ' ' PHE . 1.0 OUTLIER -134.96 130.21 51.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.118 . . . . 0.0 109.334 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.77 139.99 28.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.09 130.13 5.34 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -143.61 139.59 29.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 83.3 m-85 -71.8 -3.06 20.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 111.072 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 -107.01 -11.06 15.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.105 . . . . 0.0 110.355 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 8.6 tt -46.77 -65.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 160.34 33.19 0.02 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 48.14 52.21 13.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -115.36 119.89 37.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.912 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 27.8 m -115.24 109.93 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 82' ' ' LEU . . . . . 0.495 ' CD2' ' CD ' ' A' ' 37' ' ' GLU . 1.0 OUTLIER -124.94 120.04 30.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -114.99 109.9 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 84' ' ' LYS . . . . . 0.472 ' CB ' HG13 ' A' ' 6' ' ' ILE . 1.2 ttpp -124.87 119.99 30.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -115.02 112.71 23.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.2 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.12 111.71 2.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -123.34 119.97 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -151.98 154.05 35.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.46 155.06 46.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.9 mt -134.92 175.51 9.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.5 ptm180 -71.66 -23.01 61.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -76.33 -12.64 60.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.545 1.153 . . . . 0.0 111.057 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -105.53 124.51 49.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 9.0 p -106.96 -21.24 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.359 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 95' ' ' LYS . . . . . 0.615 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 3.7 tttp -96.57 -43.52 7.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 96' ' ' PHE . . . . . 0.615 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 33.5 p90 35.89 39.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 97' ' ' GLY . . . . . 0.584 ' N ' ' CD ' ' A' ' 98' ' ' PRO . . . -82.4 -45.81 6.77 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.46 1.1 . . . . 0.0 111.022 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 98' ' ' PRO . . . . . 0.584 ' CD ' ' N ' ' A' ' 97' ' ' GLY . 18.4 Cg_endo -74.99 79.3 2.69 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 111.041 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -151.17 14.0 0.84 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -124.09 155.57 38.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.307 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 101' ' ' VAL . . . . . 0.438 HG13 ' N ' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -56.04 -35.02 39.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 102' ' ' ILE . . . . . 0.438 ' N ' HG13 ' A' ' 101' ' ' VAL . 96.7 mt -57.1 -51.07 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 7.2 mmmm -57.59 -44.84 85.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 104' ' ' GLU . . . . . 0.461 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 63.5 mm-40 -53.5 -41.05 65.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 105' ' ' PHE . . . . . 0.566 ' CD1' HD11 ' A' ' 71' ' ' ILE . 1.1 m-85 -63.7 -35.04 79.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 18.5 ttpt -48.84 -28.49 3.77 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 107' ' ' ILE . . . . . 0.469 ' CD1' ' N ' ' A' ' 107' ' ' ILE . 1.5 mp -59.38 -14.96 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.404 1.065 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 108' ' ' THR . . . . . 0.454 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 0.5 OUTLIER -136.03 -50.9 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.363 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 109' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 108' ' ' THR . 2.3 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.296 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.465 0.174 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m -114.96 112.91 23.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -143.18 113.59 7.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.447 ' O ' ' CG1' ' A' ' 4' ' ' VAL . 1.2 t -132.38 110.27 16.0 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.553 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -139.59 122.47 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.206 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.412 HG13 ' CB ' ' A' ' 84' ' ' LYS . 1.2 mp -128.99 139.93 50.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 p -139.55 122.46 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.349 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.435 HG21 ' NH2' ' A' ' 63' ' ' ARG . 12.5 t -121.75 128.51 75.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -117.88 110.4 17.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.416 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 59.16 52.17 54.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 10' ' ' GLY . 26.5 ptt180 36.48 57.0 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.292 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -85.28 154.73 21.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -121.82 179.25 4.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.1 -16.73 1.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 111.008 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -96.96 -179.94 4.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 0.745 . . . . 0.0 110.039 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 25.2 mtmm -86.37 15.97 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 19.4 p -66.02 -15.1 62.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mmmm -54.18 -55.24 29.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.46 -126.19 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.566 1.166 . . . . 0.0 111.038 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 57.3 m -119.84 171.42 8.43 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.293 -1.002 . . . . 0.0 108.293 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -70.48 -40.87 73.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 12.2 tp -63.32 -59.97 4.01 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 37.2 m -149.68 152.19 34.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 108.326 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -112.65 91.84 0.61 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.9 -18.56 17.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -120.24 177.83 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.424 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -138.49 163.65 31.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 145.37 123.69 1.62 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.568 1.167 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 54.3 p30 -108.22 -0.87 20.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 0.779 . . . . 0.0 109.339 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 32.2 m-85 -52.51 -31.83 37.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.588 ' CG ' ' CB ' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -90.98 -179.82 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.604 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.16 161.38 13.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.416 ' N ' ' HD2' ' A' ' 33' ' ' ASP . 0.4 OUTLIER -138.27 140.75 39.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 30.6 m-85 -89.98 -180.0 5.83 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.085 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 1.3 pp -56.46 -14.67 3.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.509 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -81.61 18.81 10.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.128 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.8 OUTLIER 29.93 61.44 0.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -149.91 150.98 32.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.574 HD23 ' CD1' ' A' ' 41' ' ' PHE . 0.0 OUTLIER -116.23 128.44 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.464 ' O ' ' CB ' ' A' ' 44' ' ' ASP . 37.1 p90 -102.18 23.54 11.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 110.968 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.588 ' CB ' ' CG ' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -95.7 -8.05 35.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -94.15 -60.02 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 108.265 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.416 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.1 OUTLIER -110.08 -59.9 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.452 1.095 . . . . 0.0 108.322 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.494 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.08 15.02 8.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.7 mm -104.1 -62.75 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.9 p -91.97 -10.55 38.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 108.323 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.99 164.84 11.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 70.09 60.47 0.25 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 0.0 109.349 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -84.22 151.4 24.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -91.76 1.86 56.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 111.089 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.6 tpt -52.46 -19.66 2.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.541 1.151 . . . . 0.0 110.921 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 4.3 m120 -90.05 -174.98 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 109.248 -179.925 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 2.5 mtt -84.99 152.87 23.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 67.7 mmm -53.24 -35.19 59.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 110.981 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -45.17 -35.01 2.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.442 ' CG ' ' N ' ' A' ' 57' ' ' ALA . 4.3 pt-20 -45.03 -43.09 9.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.442 ' N ' ' CG ' ' A' ' 56' ' ' GLU . . . -65.06 -50.83 64.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' ALA . 4.8 m-85 -54.37 -39.79 67.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.27 -54.59 8.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.405 ' CD2' ' N ' ' A' ' 61' ' ' THR . 0.1 OUTLIER -49.48 -54.39 18.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.629 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.405 ' N ' ' CD2' ' A' ' 60' ' ' HIS . 16.4 m -62.29 -35.09 77.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 110.417 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.424 ' N ' ' O ' ' A' ' 58' ' ' PHE . . . -64.15 -53.23 52.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.435 ' NH2' HG21 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -80.96 9.64 6.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 18.8 t-160 -77.78 -47.39 19.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.6 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.09 -61.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 1.4 t -95.08 -153.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -134.96 136.67 42.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.274 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -143.73 140.07 29.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.503 ' C ' ' CD1' ' A' ' 69' ' ' LEU . 0.1 OUTLIER -135.06 130.06 35.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 8.4 m80 -144.01 139.96 29.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.601 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.522 ' C ' ' CD1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.96 129.92 51.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.99 139.65 27.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.23 5.39 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.85 138.62 27.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 0.751 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 48.7 t80 -68.7 -6.67 27.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.146 . . . . 0.0 111.013 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 9.6 mt-30 -99.61 -15.36 18.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.6 tt -45.14 -61.98 1.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 33.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.566 1.166 . . . . 0.0 110.941 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 48.02 52.72 12.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -115.22 119.45 36.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.095 . . . . 0.0 109.343 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 24.6 m -117.3 111.56 35.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.29 119.4 30.02 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tt -115.17 110.45 19.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.189 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.412 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -124.34 120.0 30.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.514 HD22 ' N ' ' A' ' 101' ' ' VAL . 0.2 OUTLIER -115.01 114.88 25.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.241 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.03 119.98 4.82 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.469 1.106 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -118.07 118.27 31.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 31.4 t70 -147.55 142.11 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.401 1.063 . . . . 0.0 109.334 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.1 tpp180 -155.97 155.04 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -155.08 167.91 28.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.88 -28.95 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -57.46 -28.6 63.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -90.22 143.29 26.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 34.4 m -110.84 -24.65 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.643 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 2.2 mmtt -76.32 -24.89 54.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.711 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 18.4 p90 34.07 79.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -91.15 157.21 24.81 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 111.059 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -6.92 18.65 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.461 1.769 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 53.45 71.12 0.75 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -123.83 169.37 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.514 ' N ' HD22 ' A' ' 85' ' ' ASN . 0.3 OUTLIER -45.15 -35.32 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 7.3 tt -45.32 -38.21 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.94 -48.54 70.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -50.42 -48.04 56.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.45 ' O ' ' N ' ' A' ' 107' ' ' ILE . 0.6 OUTLIER -56.69 -35.06 68.03 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 0.0 111.045 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.457 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -38.41 -31.34 0.05 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.481 1.113 . . . . 0.0 109.345 -179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.471 HG22 ' CG2' ' A' ' 71' ' ' ILE . 3.2 tt -39.61 -30.08 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.457 ' N ' ' C ' ' A' ' 106' ' ' LYS . 71.4 p -136.05 -45.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 110.445 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 11.4 t0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.633 1.208 . . . . 0.0 109.286 179.995 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.542 0.21 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.95 110.03 5.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.968 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -142.42 138.64 31.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.262 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.55 ' CG2' ' CD2' ' A' ' 35' ' ' LEU . 9.0 p -118.47 110.87 31.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -120.21 126.95 51.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.3 tp -144.49 120.68 4.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 8.6 p -138.91 113.13 7.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.427 1.079 . . . . 0.0 109.282 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -132.08 117.73 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.17 126.56 54.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.455 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 62.41 49.88 69.94 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.493 1.12 . . . . 0.0 111.055 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.3 OUTLIER 34.09 60.0 0.57 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 0.718 . . . . 0.0 110.261 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.48 128.35 49.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.616 1.197 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -149.52 153.04 36.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.65 44.86 0.44 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -144.06 -179.98 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 110.064 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.438 ' C ' ' N ' ' A' ' 18' ' ' LYS . 4.6 tttp -70.18 -6.87 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 109.244 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 6.7 m -40.79 -28.32 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 110.073 179.94 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 16' ' ' LYS . 41.3 mttt -50.69 -23.45 2.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -79.11 -167.96 34.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 179.916 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 3.2 m -96.52 170.7 9.03 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.89 -33.58 75.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 10.0 mt -81.71 -59.75 2.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -149.15 175.38 11.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.331 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -98.94 118.98 6.34 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.83 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.335 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 90.4 m -116.93 162.87 17.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 110.386 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -139.21 126.67 21.64 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -164.42 143.63 8.71 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 -179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -15.0 33.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 0.761 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.406 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 10.9 t80 -79.82 -0.11 33.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.943 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.408 ' CB ' ' HG ' ' A' ' 39' ' ' LEU . 1.9 m80 -92.1 176.19 6.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.561 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.575 ' HB3' ' CD2' ' A' ' 60' ' ' HIS . . . -106.59 132.14 52.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -104.03 150.83 23.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.573 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 10.0 m-85 -122.29 171.99 8.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.546 1.153 . . . . 0.0 110.968 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.55 ' CD2' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER -51.32 -22.11 2.63 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 179.959 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.511 ' N ' ' CD1' ' A' ' 35' ' ' LEU . . . -82.34 13.03 42.27 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.418 ' HG3' ' O ' ' A' ' 36' ' ' GLY . 7.2 pt-20 39.49 51.51 2.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 0.0 110.32 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 36' ' ' GLY . 41.7 m-20 -139.43 170.41 15.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.408 ' HG ' ' CB ' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -115.48 117.94 31.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.236 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.493 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.04 20.67 18.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 111.038 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.67 -0.13 18.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -96.93 -55.67 2.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.08 . . . . 0.0 108.253 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.441 ' O ' ' CD1' ' A' ' 45' ' ' ILE . 4.2 p -110.02 -51.94 2.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.438 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 57.79 15.85 3.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.441 ' CD1' ' O ' ' A' ' 43' ' ' CYS . 1.1 mp -103.51 -62.22 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 13.8 p -91.46 -10.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.429 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.01 164.88 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 78.78 65.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.4 134.23 34.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -77.38 1.07 20.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 111.004 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 17.0 ptm -54.32 -23.78 16.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 4.3 m-80 -92.38 -176.61 4.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.454 1.096 . . . . 0.0 109.261 -179.938 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.33 166.55 16.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.5 tmm? -65.0 -48.62 73.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -48.16 -38.17 17.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.533 ' HB3' ' CD1' ' A' ' 35' ' ' LEU . 5.4 mm-40 -45.16 -53.88 7.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.562 1.164 . . . . 0.0 110.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.573 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -35.03 79.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -62.21 -35.68 79.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.563 1.165 . . . . 0.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.459 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 41.3 tptt -45.99 -38.48 7.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.575 ' CD2' ' HB3' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -59.06 -54.17 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.2 m -61.89 -34.99 77.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.403 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.464 ' HB2' ' CB ' ' A' ' 68' ' ' GLU . . . -63.37 -55.07 27.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.411 ' CD ' ' O ' ' A' ' 63' ' ' ARG . 0.4 OUTLIER -77.56 9.39 3.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -78.59 -55.24 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.597 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -114.67 -54.15 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.431 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.8 m -94.92 -160.47 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -135.08 130.04 34.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.464 ' CB ' ' HB2' ' A' ' 62' ' ' ALA . 2.5 tm-20 -144.98 140.05 27.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 110.317 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.554 ' N ' ' CD1' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.04 130.07 35.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.117 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.5 t-80 -144.96 140.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.632 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 59.3 mt -135.1 129.99 51.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.02 139.82 27.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 109.335 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.0 129.93 5.29 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -144.92 140.03 28.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -61.76 -14.26 30.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 -97.04 -14.65 21.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.0 tt -46.16 -45.87 16.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . 0.461 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 138.1 -9.65 3.58 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.051 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 12.6 mmt180 81.35 52.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -114.99 120.01 38.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.416 ' O ' ' CG1' ' A' ' 81' ' ' VAL . 1.2 t -115.08 109.96 30.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 109.333 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.463 ' CD1' ' HA2' ' A' ' 36' ' ' GLY . 51.0 mt -125.01 120.01 30.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.245 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -115.01 110.18 19.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 20.6 tptm -124.93 119.92 30.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.263 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -115.11 119.38 36.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.434 1.084 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.02 119.61 4.7 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -121.22 113.55 20.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 0.751 . . . . 0.0 110.348 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.24 139.55 22.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -139.05 120.39 14.87 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -131.92 169.56 16.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -24.56 63.61 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -72.78 -19.72 61.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.157 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 87.1 m-85 -114.59 144.13 43.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.461 ' O ' ' CE1' ' A' ' 96' ' ' PHE . 15.6 m -103.18 -34.16 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.545 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.05 -26.03 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.545 ' CG ' ' O ' ' A' ' 95' ' ' LYS . 15.1 p90 40.37 62.18 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 68.38 172.47 7.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -40.8 0.77 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.553 1.817 . . . . 0.0 110.943 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 127.2 -84.18 0.34 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -119.56 173.15 7.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 0.745 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 94.0 t -61.4 -48.77 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 14.1 pt -46.02 -35.09 2.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 109.221 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 50.8 mmtt -64.88 -54.99 22.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -35.14 2.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.432 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.2 OUTLIER -47.31 -38.45 12.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -39.78 -31.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.432 ' N ' ' C ' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -42.65 -28.46 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.425 ' N ' HG23 ' A' ' 107' ' ' ILE . 1.0 OUTLIER -136.51 -57.26 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.379 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.424 ' CB ' ' CD1' ' A' ' 105' ' ' PHE . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.448 0.166 . . . . 0.0 111.048 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.1 p -140.44 131.26 25.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.423 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 1.5 pm0 -145.0 131.95 20.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.1 p -115.75 126.06 73.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.592 1.182 . . . . 0.0 109.294 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 6.0 p-10 -140.2 138.32 35.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.351 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.468 ' CG2' ' HE3' ' A' ' 59' ' ' LYS . 4.2 tp -137.66 135.08 46.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 4.8 p -143.83 119.73 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.6 t -136.98 110.09 8.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.5 111.49 20.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.916 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.18 8.25 33.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 35.3 ttt-85 49.92 59.11 4.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 0.763 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -109.49 154.99 21.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.08 155.38 43.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.03 61.75 0.03 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 52.9 p -147.86 -179.92 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 0.725 . . . . 0.0 110.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -83.49 16.01 2.8 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.1 p -82.24 12.18 4.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.987 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -83.62 -27.88 28.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.386 1.054 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' O ' ' A' ' 39' ' ' LEU . . . -77.8 -148.83 3.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.3 m -88.52 172.09 9.59 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -75.6 -31.62 59.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -84.72 -59.75 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.6 p -115.4 172.8 6.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.347 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -140.64 78.71 0.29 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.44 1.088 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -43.12 4.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.582 0.813 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 30.5 m -90.11 178.69 6.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 7.0 p-90 -145.0 165.63 27.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 108.026 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 167.94 83.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.9 p30 -77.05 -3.23 38.08 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 0.762 . . . . 0.0 109.368 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 94.8 m-85 -58.98 -25.28 63.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.71 ' CG ' ' CG ' ' A' ' 41' ' ' PHE . 0.1 OUTLIER -110.34 -179.86 3.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.427 ' HB1' ' ND1' ' A' ' 60' ' ' HIS . . . -103.27 170.3 8.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 44.0 p-10 -117.29 159.71 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.446 ' O ' ' N ' ' A' ' 37' ' ' GLU . 22.8 m-85 -90.9 177.02 6.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.971 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.423 ' HB3' ' OE1' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -51.36 -23.36 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.217 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -86.14 14.73 52.65 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.492 ' CG ' HD12 ' A' ' 82' ' ' LEU . 10.4 pt-20 40.04 66.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.776 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -144.71 145.6 31.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.438 ' O ' ' O ' ' A' ' 19' ' ' GLY . 1.4 tm? -105.91 121.22 43.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.478 ' CG ' ' HB3' ' A' ' 48' ' ' ALA . 14.7 p90 -104.6 -15.72 15.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 111.024 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.71 ' CG ' ' CG ' ' A' ' 31' ' ' HIS . 52.7 t80 -59.6 -14.38 13.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 110.973 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -68.05 -59.67 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 108.328 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' HD11 ' A' ' 45' ' ' ILE . 92.5 m -110.14 -60.1 1.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 108.307 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.515 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 76.37 14.95 2.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.426 HD11 ' O ' ' A' ' 43' ' ' CYS . 1.7 mp -103.68 -62.41 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.1 p -94.83 -10.59 30.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 108.354 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.99 169.27 9.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.333 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.478 ' HB3' ' CG ' ' A' ' 40' ' ' PHE . . . 68.63 64.19 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.424 1.077 . . . . 0.0 109.324 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.02 145.24 28.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -77.46 -13.86 59.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.33 -21.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.093 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.415 ' HB3' ' CD ' ' A' ' 56' ' ' GLU . 5.7 m120 -87.29 173.66 9.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.414 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 2.4 ttm -85.03 158.45 20.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.926 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 55' ' ' ASP . 5.1 ptt? -64.65 -42.55 95.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . 0.421 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.0 OUTLIER -45.29 -35.31 3.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 109.368 179.945 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.423 ' OE1' ' HB3' ' A' ' 35' ' ' LEU . 6.3 mt-10 -45.36 -46.88 13.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.439 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -65.0 -44.99 87.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.251 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -47.42 -41.13 19.53 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 111.011 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.468 ' HE3' ' CG2' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.27 -45.28 11.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.371 1.045 . . . . 0.0 109.275 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.465 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 8.2 t60 -54.62 -54.71 37.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.403 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 24.2 m -64.78 -35.4 80.96 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.438 1.086 . . . . 0.0 110.35 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.488 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -61.65 -53.5 55.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -74.88 10.25 1.52 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.425 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.0 t60 -74.91 -61.44 1.88 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.577 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -113.69 -53.94 2.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.494 ' CG1' ' N ' ' A' ' 67' ' ' ASP . 0.4 OUTLIER -95.27 -161.49 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . 0.494 ' N ' ' CG1' ' A' ' 66' ' ' VAL . 3.1 p-10 -136.57 137.47 40.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 52.5 mm-40 -144.83 139.99 28.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.362 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.409 HD22 ' N ' ' A' ' 69' ' ' LEU . 2.1 pt? -134.93 129.95 35.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -145.0 140.08 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.608 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.466 ' CD1' HG23 ' A' ' 107' ' ' ILE . 0.1 OUTLIER -135.17 130.38 51.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -144.86 139.94 28.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 132.36 6.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.519 1.137 . . . . 0.0 110.985 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -143.58 137.96 28.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.743 . . . . 0.0 109.297 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.9 p90 -61.4 -12.42 14.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.949 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -107.09 -8.34 16.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.1 tp -54.42 -43.39 71.49 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 148.79 -19.16 1.26 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . 0.524 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 2.4 ttt-85 86.56 52.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -120.48 119.98 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.456 ' C ' HD23 ' A' ' 82' ' ' LEU . 2.4 p -115.03 110.01 30.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.25 -179.901 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.492 HD12 ' CG ' ' A' ' 37' ' ' GLU . 4.5 mm? -119.19 119.99 35.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 62.6 tp -115.05 110.12 19.09 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.219 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -124.28 119.98 30.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.503 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -114.98 110.0 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -119.38 119.62 4.35 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.484 1.115 . . . . 0.0 110.949 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -116.78 116.87 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 110.327 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -150.71 117.62 5.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.238 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -139.29 134.78 33.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -119.25 158.62 25.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.244 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.38 -8.54 54.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.355 179.914 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -80.56 4.52 18.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 111.055 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.6 m-30 -110.67 142.84 42.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 111.038 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 80.6 t -93.33 -30.64 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.33 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 58.87 56.54 4.03 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 110.965 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -135.03 117.24 1.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.588 1.18 . . . . 0.0 111.053 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 160.11 40.66 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -125.9 95.99 0.47 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -91.65 175.09 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.758 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.503 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 10.3 m -53.66 -41.17 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.494 ' CG2' ' N ' ' A' ' 103' ' ' LYS . 1.2 tp -64.69 -51.72 63.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.494 ' N ' ' CG2' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -60.35 -45.94 91.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.512 ' O ' ' CG2' ' A' ' 107' ' ' ILE . 14.2 tt0 -51.51 -37.07 47.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.444 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.1 OUTLIER -65.0 -35.04 79.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 110.956 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.444 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -36.85 -35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.512 ' CG2' ' O ' ' A' ' 104' ' ' GLU . 1.1 tp -39.7 -34.41 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 76.8 p -136.07 -45.25 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.4 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 -179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.0 mtp . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.514 0.197 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.403 ' O ' ' CA ' ' A' ' 73' ' ' GLY . 0.0 OUTLIER -127.31 116.56 20.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.938 -179.948 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -144.87 127.65 16.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.9 p -114.96 123.02 70.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.409 ' OD1' ' CD1' ' A' ' 71' ' ' ILE . 1.8 m-80 -129.22 119.35 23.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.457 ' CG1' ' HA ' ' A' ' 35' ' ' LEU . 1.1 mp -133.78 136.77 53.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.0 p -143.69 118.51 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.454 HG22 ' CE ' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -129.74 123.04 56.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -136.87 118.6 15.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.432 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 100.43 22.1 11.99 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.145 . . . . 0.0 110.989 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.432 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 35.87 59.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 0.74 . . . . 0.0 110.285 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.525 ' N ' ' NH2' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -123.86 154.37 39.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.484 ' HB1' ' CE ' ' A' ' 18' ' ' LYS . . . -111.04 145.21 38.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.394 1.059 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.13 24.13 0.46 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.102 . . . . 0.0 110.959 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.9 t -151.07 161.88 41.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.004 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -71.88 -4.22 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 95.1 p -47.06 -34.63 6.0 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.484 ' CE ' ' HB1' ' A' ' 13' ' ' ALA . 4.1 mmtt -53.93 -23.8 14.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.28 -116.49 0.02 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.8 m -135.35 162.57 32.23 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.54 -57.19 13.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.419 HD23 ' N ' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.76 -59.76 4.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 109.394 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -142.58 170.34 15.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.8 96.11 0.19 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.87 -6.19 15.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 0.785 . . . . 0.0 109.354 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 9.2 t -105.94 -179.98 4.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.385 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -151.22 154.17 36.33 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.44 ' O ' ' NZ ' ' A' ' 18' ' ' LYS . . . 173.4 124.69 0.8 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.555 1.159 . . . . 0.0 110.964 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HA ' ' NZ ' ' A' ' 18' ' ' LYS . 18.4 t0 -94.99 -7.78 38.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 0.816 . . . . 0.0 109.366 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 72.6 m-85 -79.31 0.03 30.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.445 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 3.0 m-70 -108.85 170.72 7.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.604 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -123.67 127.32 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.413 ' OD1' ' N ' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -99.43 165.23 11.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.14 . . . . 0.0 109.316 179.914 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.481 ' HB3' ' CA ' ' A' ' 56' ' ' GLU . 2.5 m-85 -124.44 179.43 4.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.472 HD21 ' CD ' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -56.1 -17.05 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.043 . . . . 0.0 109.355 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -76.12 4.67 46.2 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.486 1.116 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 44.76 53.76 7.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.548 0.793 . . . . 0.0 110.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -150.03 173.91 13.32 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.442 HD13 ' CB ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -137.84 118.81 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.467 ' O ' ' CG ' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -104.48 19.97 19.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.984 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.445 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.39 -0.19 20.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -103.05 -59.92 1.63 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.412 ' C ' ' CG ' ' A' ' 44' ' ' ASP . 1.2 m -105.81 -53.58 2.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.323 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.412 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 62.53 15.03 7.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 11.1 mm -104.02 -61.27 2.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.47 1.107 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 20.3 p -90.68 -10.7 42.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.412 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.1 169.76 8.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 77.75 64.97 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 21.3 mm-40 -84.03 140.78 31.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 110.254 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -78.09 -8.2 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.597 1.185 . . . . 0.0 110.984 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -71.12 -5.58 32.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.7 m120 -100.45 170.77 8.17 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.402 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.08 160.01 20.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.074 . . . . 0.0 111.017 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -35.16 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -44.98 -35.76 3.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.481 ' CA ' ' HB3' ' A' ' 34' ' ' PHE . 1.3 mp0 -44.94 -54.88 6.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.24 -52.65 57.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.41 -47.31 13.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.401 1.063 . . . . 0.0 110.936 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.472 ' CD ' HD21 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -45.25 -48.27 12.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.478 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -47.49 -55.07 9.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.586 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.478 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.7 m -54.59 -35.37 63.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.46 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.435 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -75.38 -47.45 27.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.525 ' NH2' ' N ' ' A' ' 12' ' ' GLU . 7.0 ttt180 -73.41 8.24 1.87 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.133 . . . . 0.0 110.31 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.435 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.4 t60 -80.02 -54.41 5.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.581 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.3 p30 -115.02 -53.94 2.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.4 ' O ' ' O ' ' A' ' 62' ' ' ALA . 20.6 m -94.93 -158.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -135.14 139.94 45.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 13.9 mt-10 -138.83 140.01 38.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.463 ' O ' ' CD2' ' A' ' 70' ' ' HIS . 0.0 OUTLIER -135.05 130.01 34.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 69' ' ' LEU . 33.0 m170 -144.95 140.03 27.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 109.591 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.409 ' CD1' ' OD1' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -134.98 129.97 51.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 6.0 t70 -144.99 139.97 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . 0.403 ' CA ' ' O ' ' A' ' 2' ' ' SER . . . -134.97 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -145.01 139.85 27.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.638 0.846 . . . . 0.0 109.241 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -73.09 -3.0 23.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -109.64 -15.03 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.371 1.045 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.5 tp -45.02 -64.86 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 150.62 34.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 47.83 53.03 11.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.763 . . . . 0.0 110.371 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -115.56 113.63 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 2.7 p -124.92 111.16 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.483 ' CD2' ' N ' ' A' ' 82' ' ' LEU . 0.4 OUTLIER -125.02 119.86 29.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 22.1 tp -115.49 112.03 21.64 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.448 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.9 OUTLIER -124.56 120.02 30.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -115.05 120.0 38.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.248 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.9 119.56 4.69 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.52 1.138 . . . . 0.0 111.042 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' A' ' 99' ' ' GLY . 7.3 mt-10 -121.89 119.96 33.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.399 0.705 . . . . 0.0 110.306 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -120.11 116.32 25.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.54 ' NH2' ' CD1' ' A' ' 93' ' ' TYR . 3.0 mmp_? -135.96 141.81 44.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.246 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.4 mt -143.01 159.47 42.18 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.408 1.068 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.84 -25.02 2.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -66.72 -29.18 69.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.982 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.54 ' CD1' ' NH2' ' A' ' 89' ' ' ARG . 2.1 m-85 -84.81 126.85 33.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.563 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 30.9 m -103.89 -1.24 9.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.559 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -83.96 -25.5 30.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.563 ' CE2' ' O ' ' A' ' 94' ' ' VAL . 14.1 p90 40.3 46.25 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.117 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . 0.444 ' O ' ' NH1' ' A' ' 89' ' ' ARG . . . -108.33 102.72 1.76 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.454 1.096 . . . . 0.0 111.038 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 104.08 1.84 Allowed 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.531 1.806 . . . . 0.0 111.008 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . 0.491 ' O ' ' CG ' ' A' ' 87' ' ' GLU . . . -43.86 100.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.461 1.1 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.75 167.62 11.0 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.456 0.739 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.481 ' O ' ' HB3' ' A' ' 104' ' ' GLU . 16.2 m -45.28 -36.87 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.408 ' N ' HG21 ' A' ' 101' ' ' VAL . 1.7 mm -47.19 -39.47 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.324 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.03 -38.06 64.77 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.586 ' HE2' ' N ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -63.2 -49.76 72.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.621 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -45.42 -35.0 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 111.002 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.536 ' O ' ' C ' ' A' ' 107' ' ' ILE . 5.9 mttt -57.35 -14.99 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.536 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -30.12 -39.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.291 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 106' ' ' LYS . 13.6 t -175.86 -35.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 110.399 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.42 ' N ' HG22 ' A' ' 108' ' ' THR . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.565 0.221 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.9 m -115.72 127.41 55.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.026 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -144.96 131.08 19.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.432 ' O ' ' CG1' ' A' ' 4' ' ' VAL . 0.8 OUTLIER -128.8 114.45 33.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.9 p30 -143.05 123.18 13.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.49 HG13 ' CD2' ' A' ' 35' ' ' LEU . 0.6 OUTLIER -145.08 123.97 5.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.423 HG21 ' CD2' ' A' ' 69' ' ' LEU . 9.8 p -115.34 133.05 62.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.459 HG13 ' CZ ' ' A' ' 63' ' ' ARG . 58.5 t -123.93 111.02 27.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 10.2 m-80 -114.96 110.14 19.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.498 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 86.92 53.6 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.446 1.091 . . . . 0.0 111.042 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 29.91 52.89 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 0.776 . . . . 0.0 110.328 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -84.01 124.67 31.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.37 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -144.48 138.48 27.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -171.64 35.05 0.15 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.565 1.166 . . . . 0.0 111.019 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.2 p -124.89 179.89 4.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.757 . . . . 0.0 110.008 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -75.23 -2.7 29.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.1 p -47.65 -29.82 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.584 ' HD3' ' CD1' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -56.86 -17.46 9.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.408 ' HA3' ' HA2' ' A' ' 24' ' ' GLY . . . -101.13 -164.28 27.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.46 1.1 . . . . 0.0 111.024 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.437 ' C ' ' OD2' ' A' ' 38' ' ' ASP . 3.2 m -90.86 171.44 9.31 Favored 'General case' 0 C--N 1.324 -0.521 0 N-CA-C 108.361 -0.978 . . . . 0.0 108.361 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.477 ' N ' ' OD1' ' A' ' 38' ' ' ASP . . . -68.28 -43.81 76.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.456 1.097 . . . . 0.0 109.27 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.9 mp -69.91 -59.89 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 74.0 m -134.82 157.24 47.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.241 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.408 ' HA2' ' HA3' ' A' ' 19' ' ' GLY . . . -129.37 84.43 0.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.459 1.099 . . . . 0.0 110.965 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -21.46 12.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 0.0 109.297 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 88.0 m -92.74 169.05 10.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . 0.584 ' CD1' ' HD3' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -146.18 113.75 6.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 0.0 107.958 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.402 ' HA3' ' ND1' ' A' ' 31' ' ' HIS . . . -130.69 123.18 3.8 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.045 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -97.99 -35.36 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -74.05 -1.06 18.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.402 ' ND1' ' HA3' ' A' ' 28' ' ' GLY . 27.6 m170 -90.01 172.34 8.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 109.587 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.575 ' HA ' ' CE1' ' A' ' 60' ' ' HIS . . . -95.67 150.24 20.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.455 ' H ' ' CD2' ' A' ' 60' ' ' HIS . 0.7 OUTLIER -102.15 162.28 13.03 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -123.37 147.52 46.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.985 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.49 ' CD2' HG13 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -50.23 -24.42 2.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.464 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.75 36.52 3.44 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.464 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.8 pm0 33.23 57.3 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 0.757 . . . . 0.0 110.274 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.477 ' OD1' ' N ' ' A' ' 21' ' ' ALA . 11.4 t70 -149.99 158.5 44.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.41 ' O ' ' SG ' ' A' ' 42' ' ' CYS . 1.0 OUTLIER -109.37 117.9 35.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.56 ' O ' ' CD1' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -104.92 3.96 31.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 111.04 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -109.86 -0.17 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.418 1.074 . . . . 0.0 111.032 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.5 p -78.97 -58.33 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.297 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.423 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.3 p -110.12 -45.33 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 108.282 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.423 ' N ' ' SG ' ' A' ' 43' ' ' CYS . 22.8 t70 59.35 15.32 4.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -103.98 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 22.6 p -97.91 -10.2 24.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.31 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -99.96 170.03 8.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.443 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 80.01 64.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.342 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -84.08 150.64 25.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.388 1.055 . . . . 0.0 110.332 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 0.8 15.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 7.3 mtp -52.15 -34.86 46.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.415 1.072 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.429 ' ND2' ' HG3' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -106.81 -177.66 3.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 3.6 ttm -100.67 170.03 8.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 111.022 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.0 mpp? -65.01 -43.37 92.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . 0.571 ' HA ' ' CD2' ' A' ' 58' ' ' PHE . 9.9 m-20 -45.15 -40.2 6.84 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.506 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 0.9 OUTLIER -45.0 -51.01 10.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.99 -51.02 64.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.571 ' CD2' ' HA ' ' A' ' 55' ' ' ASP . 10.8 m-30 -45.11 -39.26 5.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.506 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 5.2 tmtt? -45.0 -35.05 2.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.588 ' CE1' ' CD2' ' A' ' 64' ' ' HIS . 37.6 t-80 -64.91 -48.03 75.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.635 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.402 ' HB ' ' O ' ' A' ' 58' ' ' PHE . 18.1 m -45.18 -36.47 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.442 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.485 ' CB ' ' CB ' ' A' ' 68' ' ' GLU . . . -84.27 -47.97 10.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.459 ' CZ ' HG13 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -65.66 -4.04 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.356 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.588 ' CD2' ' CE1' ' A' ' 60' ' ' HIS . 0.1 OUTLIER -75.09 -55.27 5.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.659 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -115.11 -49.12 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.441 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.3 t -94.92 -153.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 35.1 t70 -137.57 134.51 35.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.485 ' CB ' ' CB ' ' A' ' 62' ' ' ALA . 0.7 OUTLIER -144.81 140.0 28.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.431 ' N ' ' HG3' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -134.97 130.0 35.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 3.6 t60 -140.83 140.0 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.564 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -134.94 130.01 51.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -145.01 139.98 27.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.01 5.31 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.46 1.1 . . . . 0.0 110.955 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -145.02 132.66 20.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 2.8 p90 -69.2 -5.28 21.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -110.56 -11.06 14.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 110.23 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.9 tp -50.0 -65.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 166.15 28.09 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 5.1 mmm-85 47.9 53.09 11.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.589 0.817 . . . . 0.0 110.302 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -116.82 119.08 34.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.414 ' C ' HD23 ' A' ' 82' ' ' LEU . 11.3 p -118.26 110.06 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.414 HD23 ' C ' ' A' ' 81' ' ' VAL . 2.3 mm? -121.47 120.03 33.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.79 109.93 18.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -124.96 120.03 30.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.409 ' O ' ' CG ' ' A' ' 85' ' ' ASN . 3.9 p30 -115.04 112.03 22.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.85 119.95 4.51 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.0 118.04 26.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 0.788 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -136.41 116.35 13.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.19 152.74 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mp -135.83 157.25 47.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.95 -25.87 65.54 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.127 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.79 -10.27 35.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -98.21 144.52 27.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.967 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 7.7 p -104.68 -16.28 7.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.211 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.523 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -96.63 -41.22 8.63 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.565 1.166 . . . . 0.0 109.289 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.4 p90 36.36 53.2 0.98 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.145 . . . . 0.0 110.961 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -92.23 112.31 4.19 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.485 1.115 . . . . 0.0 111.005 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 108.3 2.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.503 1.791 . . . . 0.0 110.969 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -47.6 96.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.57 1.169 . . . . 0.0 111.008 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -86.66 153.5 21.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 0.728 . . . . 0.0 109.337 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 11.1 m -49.14 -38.48 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.8 OUTLIER -64.9 -52.06 58.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 109.373 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.496 ' O ' ' CG ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -45.34 -51.37 11.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -46.87 -52.62 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -45.04 -35.1 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.974 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -48.03 -24.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.517 1.136 . . . . 0.0 109.277 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 106' ' ' LYS . 9.1 tp -38.44 -38.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 6.9 t -138.34 -45.89 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.415 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.1 ttm . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.455 0.169 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.9 p -116.77 116.8 28.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -136.0 136.41 40.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.421 ' O ' ' CG1' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -115.04 121.41 67.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 11.4 p30 -144.23 125.61 14.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.458 ' CD1' HD23 ' A' ' 35' ' ' LEU . 4.6 mp -141.21 118.1 7.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.407 ' CB ' HD21 ' A' ' 69' ' ' LEU . 7.3 p -118.36 129.93 73.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 -179.929 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 1.5 m -136.46 110.28 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -123.38 114.56 20.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 71.56 53.03 10.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 110.997 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.434 ' HB3' ' NH1' ' A' ' 11' ' ' ARG . 17.8 ttp-105 39.46 59.92 1.68 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.46 ' OE2' ' N ' ' A' ' 87' ' ' GLU . 12.6 tt0 -84.02 128.59 34.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.312 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.43 171.24 9.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.47 54.35 0.24 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.387 1.054 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -154.15 179.93 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 0.784 . . . . 0.0 110.007 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -82.49 11.6 5.47 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.401 ' HB3' ' CG ' ' A' ' 37' ' ' GLU . 39.0 p -80.43 -11.41 59.69 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.986 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.409 ' O ' HD21 ' A' ' 39' ' ' LEU . 8.5 mmmt -69.96 -49.83 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.145 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.44 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -72.84 -152.97 1.96 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 88.0 m -94.88 170.55 9.35 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.433 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -67.93 -49.31 62.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -51.89 -59.53 4.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 31.7 p -141.07 138.79 33.84 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.7 75.89 1.43 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.92 -25.01 10.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.502 0.766 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.44 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 40.9 m -90.0 166.54 13.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . 0.438 ' O ' ' CD1' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -150.47 144.17 25.22 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.983 -1.118 . . . . 0.0 107.983 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.489 ' O ' ' CD2' ' A' ' 39' ' ' LEU . . . 178.32 94.67 0.09 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.611 1.195 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -72.4 -27.29 62.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.767 . . . . 0.0 109.257 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 42.8 m-85 -58.97 -16.98 20.65 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.974 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.476 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 0.8 OUTLIER -96.83 176.41 5.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.627 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.545 ' HB2' ' CE1' ' A' ' 60' ' ' HIS . . . -105.05 146.93 28.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.45 140.5 35.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 40' ' ' PHE . 5.8 m-85 -97.59 -179.95 4.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.908 -179.912 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.458 HD23 ' CD1' ' A' ' 6' ' ' ILE . 8.1 mt -69.09 -10.72 59.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -91.81 12.91 68.19 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.401 ' CG ' ' HB3' ' A' ' 17' ' ' SER . 1.4 tt0 44.71 55.8 5.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 0.716 . . . . 0.0 110.335 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.433 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 2.6 p30 -149.65 173.83 13.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.489 ' CD2' ' O ' ' A' ' 28' ' ' GLY . 1.1 mp -122.8 119.33 30.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.168 . . . . 0.0 109.256 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 34' ' ' PHE . 0.5 OUTLIER -105.25 21.51 17.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.987 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.476 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 25.6 t80 -109.79 0.06 18.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -107.33 -55.14 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 108.255 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.433 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -106.15 -58.81 1.87 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 108.328 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.444 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 59.07 15.14 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 17.4 mt -103.89 -62.75 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 40.4 t -90.42 -12.82 36.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 108.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.01 168.51 9.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.48 65.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -85.24 153.69 22.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -75.95 1.68 14.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.1 mtm -72.05 -3.39 22.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 27.2 m120 -99.38 163.07 12.68 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.346 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.405 ' O ' ' CD ' ' A' ' 56' ' ' GLU . 2.4 tpp -100.86 157.69 16.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 38.9 mmt -51.49 -34.95 38.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.03 -34.91 2.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.467 ' HG3' ' CD2' ' A' ' 34' ' ' PHE . 0.2 OUTLIER -45.04 -34.96 2.73 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.505 1.128 . . . . 0.0 110.244 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -65.04 -49.46 70.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 1.2 m-30 -62.31 -35.15 78.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.414 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -45.03 -42.81 8.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.545 ' CE1' ' HB2' ' A' ' 32' ' ' ALA . 13.5 m170 -64.85 -54.96 22.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 109.606 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.493 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER -58.86 -34.99 72.22 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.147 . . . . 0.0 110.426 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.467 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -57.9 -54.61 45.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.421 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -89.15 10.0 23.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.493 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 3.7 t60 -75.02 -58.81 3.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.646 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.15 -55.85 2.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.467 ' O ' ' O ' ' A' ' 62' ' ' ALA . 10.1 m -94.98 -152.99 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 -139.37 131.96 28.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.435 ' CB ' ' HB3' ' A' ' 62' ' ' ALA . 1.8 tp10 -144.95 140.03 27.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.52 ' C ' ' CD1' ' A' ' 69' ' ' LEU . 1.3 tm? -135.0 131.52 37.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -144.7 139.98 28.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.619 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 2.3 tt -134.96 130.17 51.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -144.94 139.83 27.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.16 5.36 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -144.89 135.03 24.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.398 0.705 . . . . 0.0 109.296 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.4 t80 -62.45 -11.44 15.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.02 -6.92 23.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.8 tt -48.68 -64.09 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 147.56 37.41 0.05 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.585 1.178 . . . . 0.0 111.048 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 48.08 52.95 12.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 110.228 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.56 117.04 29.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.424 ' O ' HD12 ' A' ' 82' ' ' LEU . 2.0 p -121.85 110.66 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.432 ' N ' HD22 ' A' ' 82' ' ' LEU . 2.8 mm? -123.1 119.93 31.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 109.205 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -115.12 109.98 18.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 4.4 tttt -124.89 119.83 29.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.617 1.198 . . . . 0.0 109.342 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 39.6 t-20 -115.48 118.4 33.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.77 118.42 4.0 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . 0.513 ' OE1' ' O ' ' A' ' 87' ' ' GLU . 0.5 OUTLIER -124.96 119.97 30.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 0.719 . . . . 0.0 110.334 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -142.17 150.69 41.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.278 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.401 ' HD3' ' O ' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -134.73 133.96 40.5 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 110.215 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -149.38 157.51 43.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -33.55 75.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 23.1 t80 -57.84 -28.77 64.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -87.2 138.48 31.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -95.28 -10.77 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.485 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.2 mttt -94.59 -62.79 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.6 p90 33.51 57.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.026 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -162.67 -70.34 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.455 1.097 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 58.63 4.97 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.584 1.834 . . . . 0.0 111.009 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -110.15 36.98 3.97 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.04 162.62 12.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.452 HG11 ' N ' ' A' ' 102' ' ' ILE . 7.1 p -63.77 -35.21 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.452 ' N ' HG11 ' A' ' 101' ' ' VAL . 0.2 OUTLIER -64.62 -41.27 91.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.02 -34.97 79.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -44.96 -35.04 2.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.403 ' O ' ' C ' ' A' ' 106' ' ' LYS . 3.8 m-85 -45.05 -35.35 2.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 111.031 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 108' ' ' THR . 0.3 OUTLIER -39.54 -41.75 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.581 1.175 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.519 ' CG2' HD13 ' A' ' 69' ' ' LEU . 1.2 pp -38.24 -31.79 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.219 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.446 ' N ' ' O ' ' A' ' 106' ' ' LYS . 4.7 p -155.5 -68.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.369 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 120.44 0.162 . . . . 0.0 111.058 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.01 139.9 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -135.37 120.92 19.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.29 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.3 p -130.42 122.03 52.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.368 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.06 110.8 5.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.577 1.173 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.465 ' CG2' ' NZ ' ' A' ' 84' ' ' LYS . 4.3 mp -135.2 114.53 16.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.493 ' CG1' ' HB3' ' A' ' 69' ' ' LEU . 22.6 t -143.48 139.05 26.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.1 t -116.26 128.24 73.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 35.6 m-20 -118.23 113.66 21.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.084 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.93 32.74 48.37 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.531 1.145 . . . . 0.0 110.963 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.8 mtm180 41.84 58.46 2.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 0.806 . . . . 0.0 110.263 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.93 132.0 56.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.608 1.193 . . . . 0.0 110.296 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.416 ' CB ' ' NZ ' ' A' ' 18' ' ' LYS . . . -140.59 149.4 42.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -150.9 49.16 0.55 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.463 1.102 . . . . 0.0 111.062 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 44.7 p -155.88 -179.94 8.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.586 0.815 . . . . 0.0 110.01 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.37 9.89 8.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.411 ' O ' HD12 ' A' ' 39' ' ' LEU . 78.7 p -58.43 -15.59 11.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.416 ' NZ ' ' CB ' ' A' ' 13' ' ' ALA . 21.9 mmtm -76.47 -0.7 23.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.433 ' CA ' ' HA2' ' A' ' 24' ' ' GLY . . . -78.47 -120.75 0.26 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.469 ' N ' ' O ' ' A' ' 23' ' ' CYS . 0.1 OUTLIER -146.32 165.97 27.71 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.433 ' HA ' ' OD1' ' A' ' 38' ' ' ASP . . . -60.54 -42.99 97.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.01 -55.51 2.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' CYS . 0.5 OUTLIER -100.19 179.98 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 108.35 179.941 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . 0.433 ' HA2' ' CA ' ' A' ' 19' ' ' GLY . . . -172.93 64.3 0.13 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.526 1.141 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.03 -40.28 4.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -92.82 131.43 37.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.445 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -132.38 157.51 44.33 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.496 1.123 . . . . 0.0 108.019 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.607 ' O ' ' CE1' ' A' ' 31' ' ' HIS . . . -176.46 165.64 36.1 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.586 1.179 . . . . 0.0 111.022 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.6 p30 -110.06 -0.07 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 0.775 . . . . 0.0 109.322 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 2.3 p90 -76.11 -18.67 59.05 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.614 ' CE1' ' HG ' ' A' ' 39' ' ' LEU . 0.6 OUTLIER -109.27 160.12 16.4 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.444 1.09 . . . . 0.0 109.54 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.424 ' HB2' ' NH2' ' A' ' 63' ' ' ARG . . . -100.49 135.93 41.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.21 152.87 22.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 109.362 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.599 ' CD2' ' OE2' ' A' ' 56' ' ' GLU . 7.0 m-30 -102.14 179.99 4.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 110.937 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.422 HD22 ' N ' ' A' ' 35' ' ' LEU . 0.1 OUTLIER -61.18 -20.4 62.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' OD1' ' A' ' 38' ' ' ASP . . . -88.36 32.17 4.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.414 ' C ' ' O ' ' A' ' 36' ' ' GLY . 15.3 pt-20 37.41 39.66 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 0.781 . . . . 0.0 110.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.445 ' OD1' ' O ' ' A' ' 36' ' ' GLY . 51.5 m-20 -149.98 160.19 43.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.614 ' HG ' ' CE1' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -127.31 138.78 53.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.57 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.0 OUTLIER -105.08 4.99 32.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -78.26 -0.01 27.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 110.958 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.6 p -96.42 -59.97 1.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.453 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 78.0 m -110.11 -60.06 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.571 1.169 . . . . 0.0 108.195 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.504 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 74.94 14.92 3.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.459 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 1.6 tp -104.02 -55.02 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.238 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.459 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 32.0 p -99.68 -10.04 22.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 108.221 -179.86 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' O ' ' HB2' ' A' ' 48' ' ' ALA . . . -99.82 170.03 8.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.381 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.443 ' HB2' ' O ' ' A' ' 47' ' ' ALA . . . 73.41 62.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.233 179.912 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -89.93 146.67 24.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.35 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 15.1 t80 -74.97 0.19 16.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 28.6 ttp -53.57 -30.15 40.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.387 1.055 . . . . 0.0 110.94 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -98.65 179.05 4.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.544 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.89 152.53 22.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 111.038 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 8.8 tmm? -53.35 -34.92 59.44 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.159 . . . . 0.0 110.967 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -45.09 -34.97 2.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.599 ' OE2' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -44.92 -39.35 5.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 1.171 . . . . 0.0 110.334 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.43 ' N ' ' OE2' ' A' ' 56' ' ' GLU . . . -65.04 -52.84 53.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.246 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' ALA . 0.2 OUTLIER -54.01 -38.81 65.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.452 1.095 . . . . 0.0 110.977 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -48.51 -52.66 21.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.519 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -48.53 -54.94 12.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 0.0 109.59 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.1 m -64.99 -35.05 79.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 110.425 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 58' ' ' PHE . . . -63.29 -52.45 61.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.424 ' NH2' ' HB2' ' A' ' 32' ' ' ALA . 1.0 OUTLIER -80.1 9.99 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 6.2 t-160 -80.31 -50.47 10.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.59 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -60.99 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.355 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.418 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.5 t -95.11 -157.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -135.1 140.06 45.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.24 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.443 ' HB3' ' CE1' ' A' ' 70' ' ' HIS . 3.1 mt-10 -144.37 140.04 28.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.268 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.493 ' HB3' ' CG1' ' A' ' 7' ' ' VAL . 0.4 OUTLIER -135.01 130.45 35.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.443 ' CE1' ' HB3' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -144.62 140.06 28.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.518 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -135.04 130.22 51.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -144.86 140.04 28.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . 0.401 ' C ' ' OD1' ' A' ' 74' ' ' ASN . . . -135.13 130.07 5.32 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 73' ' ' GLY . 0.5 OUTLIER -144.84 139.96 28.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 0.8 . . . . 0.0 109.316 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.441 ' CD1' ' C ' ' A' ' 75' ' ' TYR . 0.1 OUTLIER -70.43 -4.03 20.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . 0.424 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 18.4 tp60 -109.08 -10.74 15.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 0.0 110.282 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.2 tt -45.11 -58.99 2.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 32.63 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.451 1.094 . . . . 0.0 110.907 179.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.83 51.54 14.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 0.747 . . . . 0.0 110.31 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 38.6 m-20 -118.61 119.34 34.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.159 . . . . 0.0 109.305 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 30.8 m -120.27 111.31 31.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.303 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 51.2 mt -124.61 120.03 30.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.4 tm? -115.57 113.27 23.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.465 ' NZ ' ' CG2' ' A' ' 6' ' ' ILE . 0.0 OUTLIER -124.96 120.02 30.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.496 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 76.1 m-20 -114.99 120.04 38.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.01 119.99 4.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -121.61 119.63 32.45 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.578 0.811 . . . . 0.0 110.338 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.1 119.56 35.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.8 mmm180 -117.24 116.56 27.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.25 -179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 57.3 mt -151.11 159.78 44.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.36 1.037 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -59.96 -32.25 70.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -56.41 -33.89 66.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.445 1.091 . . . . 0.0 110.982 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -105.36 127.8 53.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.983 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.414 HG21 ' N ' ' A' ' 95' ' ' LYS . 30.4 m -112.2 -30.55 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 0.0 109.268 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.414 ' N ' HG21 ' A' ' 94' ' ' VAL . 1.4 tttt -73.52 -29.26 62.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.244 -179.915 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 21.4 m-85 59.5 53.77 4.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -41.21 -62.81 1.71 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.499 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 145.5 31.37 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 179.74 -58.8 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.428 1.08 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -122.66 161.88 22.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.496 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 1.4 m -64.51 -35.63 75.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -53.16 -35.11 22.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.41 -39.54 76.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.5 ' CA ' ' OE1' ' A' ' 104' ' ' GLU . 1.8 tp10 -64.47 -49.57 70.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.459 ' O ' ' N ' ' A' ' 107' ' ' ILE . 4.3 m-85 -45.0 -35.06 2.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 110.951 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.457 ' O ' ' C ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -37.44 -32.52 0.05 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.459 ' N ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -36.22 -40.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.418 ' N ' HG23 ' A' ' 107' ' ' ILE . 9.0 t -140.59 -48.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.137 . . . . 0.0 110.401 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.421 ' CB ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 t70 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.4 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.515 0.198 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.471 ' HA ' ' CG1' ' A' ' 81' ' ' VAL . 4.2 p -134.71 121.48 20.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.1 . . . . 0.0 109.997 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 13.1 pt-20 -145.02 126.38 14.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 1.094 . . . . 0.0 110.258 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -115.21 116.54 52.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 p30 -133.93 123.8 25.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.488 HD12 ' CE ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -140.27 139.29 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.431 ' N ' HD13 ' A' ' 6' ' ' ILE . 12.9 p -141.36 139.96 32.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.435 HG23 ' NZ ' ' A' ' 59' ' ' LYS . 2.4 m -130.63 118.99 44.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.923 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -119.63 109.99 16.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 59.43 54.92 33.72 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.6 mtt85 38.22 60.03 1.33 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 0.729 . . . . 0.0 110.349 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.07 123.09 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.69 161.09 33.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.69 44.11 0.05 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.12 179.75 8.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -81.45 10.05 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 1.7 p -85.71 13.86 6.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.112 . . . . 0.0 109.994 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.494 ' CD ' ' O ' ' A' ' 28' ' ' GLY . 0.0 OUTLIER -90.63 -21.11 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.182 . . . . 0.0 109.343 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.54 -133.75 4.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.452 1.095 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.4 m -99.53 168.15 10.15 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -67.81 -43.38 79.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.37 -59.79 4.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.3 m -139.38 175.97 9.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 108.329 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.5 93.58 0.55 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.459 1.1 . . . . 0.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.89 -40.72 4.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.748 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.1 p -89.98 175.54 7.15 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.408 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -165.62 164.76 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.494 ' O ' ' CD ' ' A' ' 18' ' ' LYS . . . 143.25 130.94 2.47 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.57 1.169 . . . . 0.0 111.091 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -4.42 59.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 0.791 . . . . 0.0 109.309 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 22.1 m-85 -82.47 -0.27 45.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.051 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.495 ' HB3' ' CD1' ' A' ' 39' ' ' LEU . 3.1 m-70 -97.78 179.56 4.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -113.61 125.45 54.18 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.38 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.423 ' OD1' ' O ' ' A' ' 34' ' ' PHE . 0.2 OUTLIER -89.62 160.26 16.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.592 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 0.1 OUTLIER -121.65 172.62 7.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.569 1.168 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.492 ' CD1' ' CB ' ' A' ' 59' ' ' LYS . 7.7 mp -63.0 -28.58 70.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -67.03 -10.66 56.89 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER 70.28 51.53 0.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 0.777 . . . . 0.0 110.324 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.7 p-10 -150.01 176.78 10.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.495 ' CD1' ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.51 119.47 23.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.594 1.184 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.514 ' O ' ' N ' ' A' ' 44' ' ' ASP . 44.8 p90 -105.05 -21.4 13.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 111.038 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 36.6 t80 -64.66 0.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.45 ' H ' ' C ' ' A' ' 40' ' ' PHE . 6.2 p -99.36 -53.73 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.403 1.064 . . . . 0.0 108.304 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.2 p -110.14 -49.41 3.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.493 1.121 . . . . 0.0 108.223 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.566 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 1.5 t70 55.06 17.58 1.97 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.403 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 1.3 mp -103.89 -63.0 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.407 1.067 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.403 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 24.0 p -93.45 -12.01 30.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 108.309 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.443 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.67 169.99 8.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.443 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.58 64.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . 0.448 ' HG3' ' CG ' ' A' ' 51' ' ' MET . 0.6 OUTLIER -83.92 146.83 27.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -93.71 2.14 56.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.448 ' CG ' ' HG3' ' A' ' 49' ' ' GLU . 0.0 OUTLIER -68.1 -3.96 12.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -102.33 -177.33 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.421 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.04 162.0 19.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.79 -36.55 84.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 56.5 m-20 -45.26 -34.93 3.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.436 ' HB3' ' CD2' ' A' ' 34' ' ' PHE . 5.2 mt-10 -44.96 -50.52 10.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.592 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.96 -47.9 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.418 ' O ' ' HB ' ' A' ' 61' ' ' THR . 9.1 t80 -50.96 -35.56 34.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 111.084 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.512 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -56.66 -50.44 72.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -45.51 -38.84 6.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 109.656 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.464 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 93.2 m -65.02 -35.43 81.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.512 ' HB3' ' O ' ' A' ' 59' ' ' LYS . . . -59.84 -57.06 14.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -72.14 10.16 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.339 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.464 ' CB ' ' O ' ' A' ' 61' ' ' THR . 3.7 t-160 -74.89 -62.46 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.569 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -115.07 -58.93 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.262 -179.915 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.499 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.4 t -94.9 -152.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 66.7 t0 -135.1 129.97 34.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.51 ' OE2' ' CD2' ' A' ' 70' ' ' HIS . 0.0 OUTLIER -144.91 139.97 27.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 110.365 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.496 ' CD2' ' OE1' ' A' ' 104' ' ' GLU . 0.0 OUTLIER -134.91 140.0 45.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.35 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.51 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 6.6 m-70 -140.28 140.02 35.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.655 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.474 ' CG2' HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -134.98 130.17 51.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.258 -179.906 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 24.8 t0 -145.07 139.98 27.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 129.98 5.3 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.455 1.097 . . . . 0.0 111.012 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -145.02 134.01 22.56 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.567 0.804 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.8 m-85 -57.14 -14.98 4.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -102.75 -13.41 17.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.8 tp -45.54 -64.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 159.63 23.91 0.03 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 35.2 mtm105 47.97 53.01 12.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 0.79 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -115.04 119.83 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.471 ' CG1' ' HA ' ' A' ' 2' ' ' SER . 22.9 m -120.09 110.1 27.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.435 1.084 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 95.7 mt -125.05 120.0 30.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.02 109.98 18.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.92 120.03 30.48 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.384 179.923 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -115.06 113.43 24.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -117.81 116.07 3.36 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -125.06 120.01 30.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.28 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -146.84 150.51 35.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 0.0 109.364 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.29 116.3 27.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -123.58 156.43 35.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.59 -6.46 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -74.96 -33.87 61.98 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -85.98 159.42 19.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.404 HG21 ' N ' ' A' ' 95' ' ' LYS . 31.9 m -110.32 -35.7 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.906 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -89.01 -33.64 17.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 95' ' ' LYS . 34.8 p90 36.49 51.17 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.962 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -74.04 143.75 32.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.419 1.074 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 76.09 3.51 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.02 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -42.08 103.37 0.04 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.557 1.161 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -110.59 169.74 8.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 3.1 t -62.95 -45.21 99.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 48.1 mm -58.43 -38.1 67.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mmtp -63.93 -47.61 79.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.37 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.496 ' OE1' ' CD2' ' A' ' 69' ' ' LEU . 1.6 mm-40 -45.03 -45.89 11.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.407 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.2 OUTLIER -49.79 -38.84 36.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -39.97 -32.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.474 HG21 ' CG2' ' A' ' 71' ' ' ILE . 0.6 OUTLIER -41.11 -33.29 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 109.291 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 109' ' ' ASP . 3.7 m -136.33 -50.53 0.69 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.418 ' OD1' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.544 1.152 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.4 ttm . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.495 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . 0.441 ' HA ' ' CG2' ' A' ' 81' ' ' VAL . 8.9 p -137.6 116.95 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.979 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -139.77 129.52 24.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.327 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.0 t -118.1 113.27 41.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 109.403 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -132.23 134.36 45.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.493 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 1.3 mt -144.92 116.98 2.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.8 p -115.6 139.01 44.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.453 HG13 ' CZ ' ' A' ' 63' ' ' ARG . 75.0 t -132.1 112.03 19.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -117.82 112.04 19.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.14 38.8 8.88 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.517 1.136 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.405 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.1 OUTLIER 37.15 59.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 0.747 . . . . 0.0 110.233 179.911 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -106.87 133.88 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.43 142.83 38.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 109.338 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -117.73 -17.58 5.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.525 1.14 . . . . 0.0 110.955 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.1 p -129.84 176.11 8.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 0.721 . . . . 0.0 109.979 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 73.0 mmtt -90.23 15.89 9.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 2.0 p -51.79 -19.88 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.05 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.504 ' O ' ' CD2' ' A' ' 39' ' ' LEU . 1.9 mmmm -53.45 -20.17 4.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.1 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.5 -85.88 1.15 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 51.6 m -146.92 162.12 39.35 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.45 ' CB ' ' HB3' ' A' ' 38' ' ' ASP . . . -61.7 -41.0 97.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.25 -58.8 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 2.9 t -141.59 163.89 31.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 108.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -111.63 104.32 1.66 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.578 1.174 . . . . 0.0 111.066 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.08 -51.48 2.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 47.9 m -92.29 142.16 27.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.402 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -141.26 127.16 19.29 Favored 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.84 153.4 17.14 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.034 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -82.48 -31.49 29.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 0.8 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.19 -16.04 7.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.481 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 5.2 m170 -94.99 162.69 13.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.591 ' HA ' ' CD2' ' A' ' 60' ' ' HIS . . . -102.27 146.81 27.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -110.43 166.19 11.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.6 m-30 -119.56 179.97 4.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.905 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.493 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 11.8 mt -80.15 -29.85 38.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.6 5.06 62.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.488 ' HG3' ' CD1' ' A' ' 6' ' ' ILE . 4.6 mt-10 67.05 62.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.45 ' HB3' ' CB ' ' A' ' 21' ' ' ALA . 3.1 p-10 -150.06 154.15 37.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.41 1.069 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.507 ' CD1' ' O ' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -122.02 118.06 27.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.543 ' O ' ' CD2' ' A' ' 40' ' ' PHE . 8.3 p90 -99.81 29.85 3.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.32 -9.42 15.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 111.085 179.922 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -98.44 -57.88 2.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 108.362 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.431 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.0 OUTLIER -109.24 -58.88 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 108.324 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.497 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 64.87 14.99 9.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.416 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 15.2 tt -103.31 -53.9 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.416 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 30.0 p -100.05 -13.45 19.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.247 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.413 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.23 170.02 8.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.413 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 77.74 62.63 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -85.22 146.56 27.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -80.51 1.47 29.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.541 1.151 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 6.0 ptm -53.92 -25.03 18.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.424 ' OD1' ' CB ' ' A' ' 35' ' ' LEU . 1.0 OUTLIER -100.19 -179.61 4.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.366 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.67 159.38 18.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.13 . . . . 0.0 111.042 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.76 -40.09 94.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.973 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -45.04 -34.94 2.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.7 pt-20 -44.97 -39.8 5.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.402 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -61.08 -53.68 54.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 23.3 t80 -50.27 -35.22 26.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 111.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.421 ' HG3' ' N ' ' A' ' 60' ' ' HIS . 0.0 OUTLIER -50.64 -35.15 29.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.594 1.184 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 32' ' ' ALA . 19.3 t-80 -63.06 -54.87 31.29 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.591 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 34.9 p -58.43 -36.43 73.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.44 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -68.5 -56.77 7.25 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.567 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -64.96 -4.37 4.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.27 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.7 t-80 -74.95 -46.96 31.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.624 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.5 m-20 -115.02 -64.17 1.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.44 ' O ' ' O ' ' A' ' 62' ' ' ALA . 14.1 m -94.97 -152.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . 0.432 ' N ' HG23 ' A' ' 66' ' ' VAL . 2.2 p30 -139.91 139.06 36.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -141.16 139.93 33.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.381 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.477 ' HG ' ' CG2' ' A' ' 107' ' ' ILE . 1.0 OUTLIER -134.88 130.26 35.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 27.7 t-80 -142.85 140.08 31.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.608 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -135.01 130.01 51.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.392 1.058 . . . . 0.0 109.28 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.319 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . 0.405 ' O ' ' OD1' ' A' ' 74' ' ' ASN . . . -134.97 130.1 5.35 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.492 1.12 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . 0.405 ' OD1' ' O ' ' A' ' 73' ' ' GLY . 11.9 m-20 -143.2 139.96 30.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 0.764 . . . . 0.0 109.246 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -6.09 14.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -107.07 -8.83 16.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.598 1.186 . . . . 0.0 110.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.32 -64.99 0.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.56 31.43 0.03 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.485 1.116 . . . . 0.0 110.955 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.93 51.66 14.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 0.743 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 38.2 m-80 -122.55 119.24 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.441 ' CG2' ' HA ' ' A' ' 2' ' ' SER . 2.1 t -120.83 109.95 26.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 42.8 mt -124.98 120.02 30.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.99 110.03 19.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.98 119.96 30.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -115.03 117.17 29.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.07 120.05 4.84 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -123.01 119.68 31.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 0.81 . . . . 0.0 110.307 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 22.6 t70 -133.08 114.44 13.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.524 ' NH1' ' CD2' ' A' ' 93' ' ' TYR . 1.3 mmt180 -145.05 153.72 41.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.2 mp -143.79 168.11 20.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -62.55 -18.14 61.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -59.24 -33.23 70.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD2' ' NH1' ' A' ' 89' ' ' ARG . 23.5 m-85 -96.15 147.78 23.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 62.1 t -104.17 -34.81 3.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -57.36 -45.71 84.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 57.4 63.98 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 111.062 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.05 112.86 4.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.31 4.87 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -76.14 83.32 0.97 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.465 1.103 . . . . 0.0 111.028 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -117.83 177.89 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 81.6 t -59.89 -43.13 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.326 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.7 pt -51.7 -35.09 17.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.59 1.181 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 2.5 tptt -64.95 -55.03 21.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.608 ' O ' ' CG1' ' A' ' 107' ' ' ILE . 3.7 pt-20 -64.83 -38.1 89.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.552 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -45.02 -35.01 2.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.17 -35.1 77.78 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.608 ' CG1' ' O ' ' A' ' 104' ' ' GLU . 1.4 pp -41.46 -34.93 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 13.5 t -158.48 -53.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.352 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.514 ' N ' ' O ' ' A' ' 105' ' ' PHE . 1.1 m-20 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.576 ' N ' HH22 ' A' ' 79' ' ' ARG . 1.3 pmm? . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.59 114.19 24.6 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.473 1.108 . . . . 0.0 110.008 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.93 136.15 26.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.401 ' C ' ' OD1' ' A' ' 5' ' ' ASN . 2.4 p -115.3 121.87 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -132.62 128.53 37.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.5 HG23 ' CD2' ' A' ' 35' ' ' LEU . 4.3 tt -136.57 140.05 43.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.458 ' HB ' ' CD1' ' A' ' 69' ' ' LEU . 1.4 p -139.89 134.63 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.473 ' CG1' ' HG3' ' A' ' 63' ' ' ARG . 2.7 t -129.77 127.24 63.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.12 110.09 19.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 54.12 64.53 4.19 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.421 1.076 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 37.3 59.96 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 0.749 . . . . 0.0 110.301 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -84.01 115.1 22.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -111.81 179.89 3.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.389 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 145.07 30.38 0.09 OUTLIER Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . 0.407 ' OG ' ' OG ' ' A' ' 17' ' ' SER . 24.8 p -157.05 178.38 10.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 0.731 . . . . 0.0 110.024 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -88.59 7.49 33.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.421 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 12.3 p -68.88 -19.9 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.03 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.88 -5.35 29.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -99.01 -114.8 3.54 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.439 1.087 . . . . 0.0 111.038 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 47.5 m -126.36 162.22 26.03 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -38.78 92.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 109.253 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -68.08 -59.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.1 p -148.48 152.75 37.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 108.363 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -121.1 99.63 0.71 Allowed Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.589 1.18 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.04 -10.67 14.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 0.73 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 55.2 m -129.43 143.23 50.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -136.64 151.54 49.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 108.035 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -174.99 153.04 14.62 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -94.71 -27.62 15.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 0.729 . . . . 0.0 109.354 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -52.85 -18.61 1.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.477 ' CG ' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -108.44 -179.97 4.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.637 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -125.55 167.98 14.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.405 ' OD2' ' C ' ' A' ' 38' ' ' ASP . 3.1 t0 -114.87 164.76 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.609 1.193 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.549 ' CZ ' ' CE1' ' A' ' 40' ' ' PHE . 3.9 m-30 -115.66 179.84 3.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.61 1.194 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.5 ' CD2' HG23 ' A' ' 6' ' ' ILE . 1.8 mt -56.41 -29.75 61.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.369 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.489 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -86.36 27.26 5.77 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.489 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.7 pt-20 31.72 56.02 0.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 0.76 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.405 ' C ' ' OD2' ' A' ' 33' ' ' ASP . 41.0 p-10 -142.1 150.78 41.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.477 HD11 ' CG ' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.51 120.71 42.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.549 ' CE1' ' CZ ' ' A' ' 34' ' ' PHE . 13.8 p90 -104.95 -21.59 13.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -0.35 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.4 p -103.48 -52.2 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 108.37 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.521 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 63.4 m -109.93 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 108.338 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.612 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.07 14.92 8.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 31.9 mm -104.02 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 14.3 p -92.54 -12.11 32.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 108.296 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.426 ' O ' ' HB1' ' A' ' 48' ' ' ALA . . . -99.96 169.95 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.426 ' HB1' ' O ' ' A' ' 47' ' ' ALA . . . 73.03 65.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -87.99 142.13 28.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 23.9 p90 -76.15 1.64 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 110.987 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.2 mtt -61.58 -16.56 49.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.503 1.127 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.506 ' CB ' ' OE1' ' A' ' 56' ' ' GLU . 0.8 OUTLIER -105.4 -177.44 3.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.47 ' HE1' ' CD1' ' A' ' 77' ' ' LEU . 0.0 OUTLIER -86.2 163.77 17.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 111.046 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.7 mmt -64.94 -45.11 87.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -44.96 -34.97 2.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.506 ' OE1' ' CB ' ' A' ' 52' ' ' ASN . 6.5 pt-20 -45.01 -39.01 5.24 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.115 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.505 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.97 -53.15 50.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -39.78 61.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.559 1.162 . . . . 0.0 111.032 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.484 ' CE ' HG21 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -45.96 -43.45 14.06 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.438 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.12 -50.33 37.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.599 1.187 . . . . 0.0 109.611 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.438 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 3.5 m -58.82 -35.15 72.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.076 . . . . 0.0 110.363 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.474 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -73.97 -52.62 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.473 ' HG3' ' CG1' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -64.88 0.46 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.474 ' H ' ' C ' ' A' ' 62' ' ' ALA . 66.5 t-80 -76.6 -59.97 2.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.4 t30 -115.07 -48.28 2.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.466 ' O ' ' O ' ' A' ' 62' ' ' ALA . 10.4 m -95.11 -153.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 10.2 p-10 -141.64 139.99 33.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 109.308 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 32.0 tt0 -135.36 140.07 44.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.306 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.458 ' CD1' ' HB ' ' A' ' 7' ' ' VAL . 0.5 OUTLIER -135.06 129.97 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -144.97 139.96 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.624 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.469 HG21 ' CG2' ' A' ' 107' ' ' ILE . 0.6 OUTLIER -134.91 130.02 51.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.01 130.02 5.32 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.9 m120 -145.02 136.28 25.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.324 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -8.48 41.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -109.9 -14.1 14.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.491 1.119 . . . . 0.0 110.225 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . 0.47 ' CD1' ' HE1' ' A' ' 53' ' ' MET . 0.0 OUTLIER -45.49 -47.55 14.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . 0.536 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 154.14 -20.82 0.66 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . 0.576 HH22 ' N ' ' A' ' 1' ' ' MET . 1.1 tpt180 87.25 52.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.325 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -123.33 119.83 31.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.384 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.91 110.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 3.8 mt -119.17 120.02 35.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.223 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -114.99 114.97 26.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.355 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.8 tptt -123.34 119.97 31.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 78.3 m-20 -114.97 117.49 30.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.347 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.0 119.98 4.82 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.534 1.146 . . . . 0.0 111.002 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -116.47 116.36 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 0.749 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -132.12 114.21 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -149.95 150.31 31.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.5 mt -137.69 145.65 42.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -47.66 -33.63 7.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -57.36 -31.03 65.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.942 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.63 153.97 20.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.575 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 24.9 t -111.88 -19.1 7.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.155 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.548 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 5.2 ttmt -82.33 -28.84 31.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.575 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 18.7 p90 40.36 44.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . 0.407 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -36.66 106.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 172.27 16.69 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.495 1.787 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -132.59 81.47 0.32 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.461 1.1 . . . . 0.0 111.039 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 103' ' ' LYS . . . -124.02 161.49 25.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 75.8 t -62.44 -34.87 66.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 44.1 mm -45.14 -54.97 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 100' ' ' ALA . 0.6 OUTLIER -64.99 -39.51 93.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.448 ' N ' ' HG3' ' A' ' 103' ' ' LYS . 95.6 mt-10 -48.26 -39.57 21.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 107' ' ' ILE . 2.8 m-85 -64.65 -39.54 93.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 103' ' ' LYS . 1.8 tmmm? -38.72 -33.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.469 ' CG2' HG21 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -40.64 -29.85 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.445 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.4 p -142.37 -64.35 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 tpt . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.53 0.205 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.0 p -126.71 127.69 45.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -143.38 128.03 18.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -123.13 125.63 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.478 ' HB3' ' CG1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -141.99 121.24 13.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.275 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.469 ' CG2' HD22 ' A' ' 35' ' ' LEU . 1.1 mt -124.47 118.87 54.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 8.0 p -117.48 139.6 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.327 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 99.2 t -138.61 110.01 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -123.46 110.54 15.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.49 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 105.9 32.3 3.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.02 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.49 ' C ' ' O ' ' A' ' 10' ' ' GLY . 16.4 ptt85 29.98 58.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.08 123.36 50.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.273 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.29 146.67 28.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.96 68.18 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 p -151.99 -179.94 7.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.947 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 15.59 6.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.488 ' CB ' ' OE2' ' A' ' 37' ' ' GLU . 20.1 p -82.87 7.33 15.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.038 179.915 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.67 -5.54 53.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -85.02 -129.61 2.07 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 77.7 m -119.43 167.85 11.53 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.37 -46.14 77.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.367 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.67 -59.7 3.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.9 p -124.56 135.04 52.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 108.267 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.71 59.94 0.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.548 1.155 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -106.94 -16.46 14.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.233 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 44.5 p -94.09 165.48 12.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.469 1.106 . . . . 0.0 110.399 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -135.66 147.89 48.74 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.49 91.67 0.15 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -67.74 -53.36 28.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.783 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.8 m-85 -59.48 -20.95 59.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.477 ' CB ' HD21 ' A' ' 39' ' ' LEU . 57.5 m-70 -91.16 168.33 11.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.643 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -120.44 156.32 31.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.096 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -127.66 136.35 51.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.575 ' CD2' ' CZ ' ' A' ' 40' ' ' PHE . 4.8 m-30 -90.84 179.97 5.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.469 HD22 ' CG2' ' A' ' 6' ' ' ILE . 11.3 mt -49.85 -23.05 1.69 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.403 ' O ' ' OD2' ' A' ' 38' ' ' ASP . . . -50.67 -23.1 6.32 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.534 1.146 . . . . 0.0 111.043 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.488 ' OE2' ' CB ' ' A' ' 17' ' ' SER . 12.3 tp10 72.44 32.93 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.403 ' OD2' ' O ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -150.05 172.94 14.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.477 HD21 ' CB ' ' A' ' 31' ' ' HIS . 0.8 OUTLIER -125.74 117.98 24.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.575 ' CZ ' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -105.12 -21.86 13.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 110.934 -179.954 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -61.74 -7.97 4.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 8.8 p -87.49 -51.81 5.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 108.354 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.425 ' O ' ' HB3' ' A' ' 44' ' ' ASP . 54.1 m -110.02 -60.02 1.85 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 108.28 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 40' ' ' PHE . 28.2 t70 66.39 19.97 10.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 109.26 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.455 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 7.7 tt -104.02 -58.59 3.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.455 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 28.0 p -100.09 -10.28 21.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.445 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.02 169.97 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.426 1.079 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.445 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.96 64.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -86.09 140.14 30.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -77.98 2.07 18.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.571 1.17 . . . . 0.0 111.006 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -62.51 -32.98 73.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.61 -176.3 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.7 OUTLIER -90.33 145.12 25.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.996 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 3.9 tpp -63.47 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 17.4 m-20 -46.47 -35.1 5.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.435 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 7.5 pt-20 -46.71 -35.01 5.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.575 ' HA ' ' CD2' ' A' ' 34' ' ' PHE . . . -65.03 -47.86 75.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.12 -41.25 7.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.043 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.435 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -45.6 -53.88 8.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.521 ' HB3' ' CE1' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -49.73 -53.92 21.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.643 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 2.0 m -60.37 -34.95 74.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.463 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.588 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -58.97 -56.35 23.35 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.45 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.56 10.05 0.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 110.274 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 61' ' ' THR . 6.3 t-160 -75.15 -62.86 1.41 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.115 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.97 -59.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.527 ' O ' ' O ' ' A' ' 62' ' ' ALA . 18.7 m -94.86 -152.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.3 p-10 -137.07 130.78 31.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.588 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 2.8 tp10 -143.11 140.0 30.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.462 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 139.98 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.531 ' CE1' ' HG3' ' A' ' 68' ' ' GLU . 17.9 m80 -138.55 140.06 38.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.617 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.478 ' CG1' ' HB3' ' A' ' 5' ' ' ASN . 0.0 OUTLIER -135.0 130.03 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.02 140.03 27.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 130.13 5.35 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.47 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -145.0 140.03 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -66.07 -7.35 16.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -112.55 -5.06 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.4 tp -45.99 -64.8 0.66 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 158.32 28.35 0.02 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 9.7 ttm-85 47.99 52.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -116.61 118.34 32.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.908 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 19.8 m -117.03 110.05 29.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.277 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 11.6 mt -124.99 120.02 30.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.01 110.05 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.456 ' NZ ' ' OE1' ' A' ' 37' ' ' GLU . 3.5 mttp -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 45.1 t-20 -115.07 116.39 28.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.97 119.93 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -124.85 119.95 30.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 110.308 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . 0.471 ' O ' ' NH2' ' A' ' 89' ' ' ARG . 8.8 m-20 -146.18 122.19 10.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.471 ' NH2' ' O ' ' A' ' 88' ' ' ASP . 0.0 OUTLIER -136.84 127.88 27.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . 0.449 HD23 ' N ' ' A' ' 90' ' ' LEU . 2.9 mm? -127.71 178.19 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.98 -23.01 36.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 110.35 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . 0.428 ' CD1' ' C ' ' A' ' 92' ' ' PHE . 2.6 p90 -76.16 -2.5 31.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 111.086 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.462 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -89.92 121.25 31.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.545 1.153 . . . . 0.0 111.039 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 2.3 t -103.4 -19.66 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.45 -31.35 26.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.462 ' CE2' ' O ' ' A' ' 93' ' ' TYR . 82.3 m-85 46.25 72.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.982 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . 0.443 ' O ' ' NH2' ' A' ' 89' ' ' ARG . . . -119.09 100.81 0.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.497 1.123 . . . . 0.0 110.958 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . 0.419 ' HA ' ' CZ ' ' A' ' 89' ' ' ARG . 18.2 Cg_endo -75.05 102.54 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 111.002 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -65.21 84.69 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -103.35 164.37 11.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 34.6 m -60.97 -39.06 80.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.528 1.143 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 9.8 tt -64.88 -42.18 94.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.329 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.422 ' O ' ' N ' ' A' ' 106' ' ' LYS . 1.9 mptp? -64.96 -34.98 79.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.548 ' O ' ' CG2' ' A' ' 107' ' ' ILE . 1.2 mt-10 -45.01 -37.07 3.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 10.2 m-85 -60.12 -37.64 80.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.422 ' N ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -45.91 -28.35 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 109.278 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.548 ' CG2' ' O ' ' A' ' 104' ' ' GLU . 2.5 pp -39.02 -41.59 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 1.9 m -142.91 -45.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.422 -179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 26.8 t70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.367 179.932 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.508 0.194 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -132.26 127.25 35.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.56 1.163 . . . . 0.0 109.993 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -144.63 121.66 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.279 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -115.49 124.67 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.482 ' N ' ' O ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -125.73 114.84 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.568 ' N ' ' CD1' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -142.27 110.1 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.063 . . . . 0.0 109.24 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.418 ' CG1' ' CD ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -131.84 124.59 53.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 50.3 t -122.96 110.02 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.33 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.401 ' O ' ' OE1' ' A' ' 12' ' ' GLU . 0.0 OUTLIER -135.04 110.01 8.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 118.04 8.79 10.28 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.507 1.129 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 48.37 59.57 4.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 0.749 . . . . 0.0 110.345 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 9' ' ' ASN . 1.8 pm0 -110.54 155.0 22.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -152.36 175.67 12.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 146.85 52.91 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 p -155.71 168.08 28.32 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.461 0.742 . . . . 0.0 109.985 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.57 6.66 19.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.167 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.403 ' O ' HD23 ' A' ' 39' ' ' LEU . 47.6 p -66.15 -12.16 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.037 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.467 ' HA ' ' CD2' ' A' ' 39' ' ' LEU . 11.5 mtmt -68.82 -10.33 56.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.432 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -80.6 -138.0 2.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.39 1.056 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 19.9 m -107.37 172.65 6.71 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -68.96 -46.66 67.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -70.45 -59.89 2.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.61 136.08 53.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 108.263 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.27 62.45 0.46 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.74 -17.94 13.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 89.6 m -91.1 153.12 20.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.598 1.186 . . . . 0.0 110.397 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . 0.421 ' CD1' ' C ' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -124.86 171.14 10.41 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 1.152 . . . . 0.0 107.973 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 175.73 142.67 4.29 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 110.949 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -109.77 -45.07 3.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 0.773 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -73.5 -0.09 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 6.3 m-70 -89.96 147.8 23.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.644 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.492 ' HB3' ' CE1' ' A' ' 60' ' ' HIS . . . -90.11 128.48 36.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.103 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.467 ' H ' ' NH2' ' A' ' 63' ' ' ARG . 0.7 OUTLIER -89.63 152.67 21.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.357 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.588 ' CD2' ' OE1' ' A' ' 56' ' ' GLU . 15.3 m-30 -114.83 179.17 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.474 ' CD1' HD13 ' A' ' 6' ' ' ILE . 4.3 mt -66.7 -30.67 70.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.4 1.063 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.563 ' N ' HD22 ' A' ' 52' ' ' ASN . . . -68.81 -8.7 57.89 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.413 1.071 . . . . 0.0 111.005 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.41 ' OE1' ' CG ' ' A' ' 84' ' ' LYS . 0.7 OUTLIER 71.02 49.66 0.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 0.0 110.293 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -150.08 159.37 44.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.477 ' N ' ' CD2' ' A' ' 39' ' ' LEU . 0.7 OUTLIER -110.86 125.13 53.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.541 ' CD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.2 OUTLIER -102.63 18.31 21.62 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.105 . . . . 0.0 110.921 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 12.3 t80 -109.83 -0.01 18.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.072 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 4.0 p -97.69 -53.29 3.47 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.442 1.089 . . . . 0.0 108.271 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 82.0 m -110.0 -53.1 2.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.462 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 56.86 15.04 2.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.329 -179.935 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.47 ' CG2' ' N ' ' A' ' 46' ' ' CYS . 0.3 OUTLIER -103.88 -59.84 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . 0.47 ' N ' ' CG2' ' A' ' 45' ' ' ILE . 18.1 t -96.43 -10.06 28.42 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.526 1.141 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.16 169.93 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.42 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 79.44 64.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.9 tt0 -86.57 147.17 26.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.251 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 82.5 m-85 -75.71 0.07 19.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -68.72 -23.36 64.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.984 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.563 HD22 ' N ' ' A' ' 36' ' ' GLY . 1.7 m120 -87.98 168.92 12.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.588 1.18 . . . . 0.0 109.292 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.448 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -93.29 145.08 24.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.5 mmt -49.67 -35.01 20.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.531 1.144 . . . . 0.0 111.013 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -34.99 2.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.588 ' OE1' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -45.25 -35.31 3.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.092 . . . . 0.0 110.26 -179.964 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.501 ' N ' ' HE2' ' A' ' 56' ' ' GLU . . . -65.0 -54.85 24.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.1 -35.02 75.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.49 ' C ' ' CD ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -45.06 -46.96 11.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.608 1.192 . . . . 0.0 109.323 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.492 ' CE1' ' HB3' ' A' ' 32' ' ' ALA . 3.7 t60 -64.64 -55.09 22.4 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.616 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 93.2 m -54.38 -35.19 62.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.154 . . . . 0.0 110.376 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.483 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.4 -56.72 12.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.077 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.467 ' NH2' ' H ' ' A' ' 33' ' ' ASP . 18.0 ptt85 -73.13 8.15 1.78 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.424 ' H ' ' C ' ' A' ' 62' ' ' ALA . 15.9 t-160 -75.14 -64.69 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.618 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -115.08 -45.63 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.441 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.4 p -95.11 -159.21 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . 0.42 ' N ' ' CG1' ' A' ' 66' ' ' VAL . 0.5 OUTLIER -138.4 132.63 31.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.483 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.5 tp10 -143.81 140.06 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.473 ' N ' ' CD1' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 130.33 35.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 4.7 t-80 -144.69 140.02 28.34 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.451 ' CD1' ' HA ' ' A' ' 5' ' ' ASN . 50.1 mm -134.95 130.01 51.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.06 139.91 27.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.598 1.186 . . . . 0.0 109.355 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.99 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.455 1.097 . . . . 0.0 110.922 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.0 t30 -144.98 139.93 27.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.542 0.79 . . . . 0.0 109.232 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.442 ' O ' ' CG ' ' A' ' 75' ' ' TYR . 2.1 t80 -66.29 -6.69 14.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.8 tm0? -107.65 -4.35 18.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.332 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.91 -65.17 0.56 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' HG3' ' A' ' 79' ' ' ARG . . . 156.6 33.07 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . 0.524 ' HG3' ' O ' ' A' ' 78' ' ' GLY . 0.1 OUTLIER 48.07 39.17 10.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 0.0 110.238 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -115.05 119.91 38.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 30.6 t -117.92 110.02 29.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.482 ' O ' ' N ' ' A' ' 5' ' ' ASN . 1.5 mm? -124.88 119.88 30.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.14 113.48 24.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.41 ' CG ' ' OE1' ' A' ' 37' ' ' GLU . 1.9 mmtp -124.59 120.01 30.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -115.05 119.12 35.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.05 120.02 4.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.144 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -124.07 119.9 30.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 110.279 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -135.08 119.07 17.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.48 ' O ' ' CD2' ' A' ' 90' ' ' LEU . 22.1 ptt85 -133.87 140.97 47.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.331 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . 0.48 ' CD2' ' O ' ' A' ' 89' ' ' ARG . 0.5 OUTLIER -138.46 143.17 39.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 109.359 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -13.97 25.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -72.27 -8.18 53.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.421 ' O ' ' CZ ' ' A' ' 96' ' ' PHE . 14.5 m-85 -104.12 136.35 43.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.466 ' HA ' ' CE2' ' A' ' 96' ' ' PHE . 7.8 p -102.36 -7.94 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 43.1 tttp -90.94 -46.16 8.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CE2' ' HA ' ' A' ' 94' ' ' VAL . 31.9 m-85 61.54 76.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 110.973 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -99.73 108.76 3.59 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.484 1.115 . . . . 0.0 110.919 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 145.17 31.32 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.603 1.844 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -113.16 71.99 0.22 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -99.63 170.66 8.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 0.73 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.43 HG12 ' N ' ' A' ' 102' ' ' ILE . 7.4 p -64.26 -40.26 88.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.314 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.43 ' N ' HG12 ' A' ' 101' ' ' VAL . 0.1 OUTLIER -64.94 -39.21 84.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' O ' ' HB3' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -65.04 -54.94 22.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.418 ' CD ' ' CG1' ' A' ' 7' ' ' VAL . 1.6 pt-20 -57.29 -35.85 70.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.547 ' CD2' ' CB ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -51.56 -35.13 39.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.507 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -53.75 -22.77 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.469 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -34.61 -39.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.417 ' N ' ' O ' ' A' ' 106' ' ' LYS . 9.0 t -163.92 -42.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.547 ' CB ' ' CD2' ' A' ' 105' ' ' PHE . 90.6 m-20 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 8.9 mtm . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.512 0.196 . . . . 0.0 110.963 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -123.3 139.99 53.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -140.86 133.4 28.58 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.43 ' O ' ' CD1' ' A' ' 71' ' ' ILE . 7.2 p -114.91 139.53 40.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 21.2 m-80 -127.8 115.04 18.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.485 ' CD1' ' HA ' ' A' ' 35' ' ' LEU . 0.5 OUTLIER -136.65 116.62 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.238 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.7 p -143.86 124.69 9.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.347 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.453 ' HB ' ' NH2' ' A' ' 63' ' ' ARG . 28.1 t -129.59 118.6 45.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.81 111.47 18.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.469 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 78.28 59.01 3.0 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 111.04 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.474 ' CZ ' ' HB3' ' A' ' 29' ' ' ASP . 45.4 ttp85 33.44 59.82 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.783 . . . . 0.0 110.327 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.418 ' OE1' ' O ' ' A' ' 86' ' ' GLY . 20.1 pt-20 -111.84 140.73 46.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -133.4 141.01 47.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -112.75 -5.11 24.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.537 1.148 . . . . 0.0 111.02 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 p -130.31 179.99 5.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 0.726 . . . . 0.0 110.045 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -86.09 9.95 15.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 47.5 p -44.24 -27.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.977 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -51.25 -34.11 31.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.402 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -88.99 -99.38 1.01 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.488 1.117 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.446 ' N ' ' O ' ' A' ' 23' ' ' CYS . 2.3 m -123.16 168.63 12.17 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.66 -50.78 63.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . 0.402 ' HA ' HD23 ' A' ' 22' ' ' LEU . 1.7 tm? -65.03 -56.26 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.2 t -134.49 171.58 14.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.281 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.13 89.34 0.1 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -90.95 -21.18 21.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.743 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.424 HG23 ' N ' ' A' ' 27' ' ' TRP . 6.1 m -91.81 144.95 24.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 110.459 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . 0.424 ' N ' HG23 ' A' ' 26' ' ' THR . 32.8 p-90 -141.86 130.04 22.18 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.507 ' N ' ' NE2' ' A' ' 31' ' ' HIS . . . -153.85 172.8 32.56 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.582 1.176 . . . . 0.0 110.939 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.474 ' HB3' ' CZ ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -110.11 -26.0 9.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -58.91 -22.37 59.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.552 ' CG ' HD12 ' A' ' 39' ' ' LEU . 0.8 OUTLIER -103.67 158.7 16.2 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.493 1.12 . . . . 0.0 109.562 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.418 ' C ' HD13 ' A' ' 39' ' ' LEU . . . -128.57 137.71 51.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -94.65 163.38 13.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.585 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 15.4 m-85 -107.48 -179.97 4.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.163 . . . . 0.0 111.027 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.485 ' HA ' ' CD1' ' A' ' 6' ' ' ILE . 1.1 pp -65.37 -12.31 50.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 109.222 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.62 4.69 63.52 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.462 1.101 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 55.66 45.04 25.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 110.317 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -144.98 174.18 11.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.552 HD12 ' CG ' ' A' ' 31' ' ' HIS . 1.1 tt -144.61 117.95 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.587 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.1 27.81 7.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.944 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.427 ' CB ' HD23 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -107.93 -7.33 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.562 1.164 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . 0.492 ' SG ' ' N ' ' A' ' 43' ' ' CYS . 19.7 p -109.98 -47.07 3.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 108.343 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.492 ' N ' ' SG ' ' A' ' 42' ' ' CYS . 1.5 m -110.03 -60.03 1.85 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.431 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 58.75 14.97 3.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 7.9 mm -104.1 -62.29 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.257 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 21.1 p -95.08 -9.87 32.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.439 ' O ' ' HB1' ' A' ' 48' ' ' ALA . . . -99.82 169.92 8.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.439 ' HB1' ' O ' ' A' ' 47' ' ' ALA . . . 78.1 65.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.276 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -84.08 133.71 34.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.407 ' O ' ' O ' ' A' ' 52' ' ' ASN . 24.8 t80 -75.0 -17.84 60.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.9 ttp -46.7 -24.9 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.407 ' O ' ' O ' ' A' ' 50' ' ' PHE . 8.0 m120 -93.67 -177.32 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -89.04 154.11 20.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -35.24 77.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.58 1.175 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -44.99 -35.11 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.419 ' CB ' ' HG ' ' A' ' 35' ' ' LEU . 8.5 pt-20 -45.63 -39.52 7.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.585 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -55.05 21.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.519 ' O ' ' N ' ' A' ' 61' ' ' THR . 20.4 m-85 -60.63 -35.0 75.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.52 ' O ' ' NH1' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -46.17 -35.17 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.336 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.457 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -64.3 -34.94 79.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.633 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' O ' ' A' ' 58' ' ' PHE . 93.1 m -57.24 -34.91 69.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.436 1.085 . . . . 0.0 110.341 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.534 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -59.08 -57.15 14.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.647 ' CZ ' ' HB3' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -74.74 10.04 1.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.397 1.061 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.434 ' H ' ' C ' ' A' ' 62' ' ' ALA . 1.2 t60 -74.98 -63.15 1.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.384 1.053 . . . . 0.0 109.611 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.416 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 2.2 p-10 -115.0 -56.77 2.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.534 ' O ' ' O ' ' A' ' 62' ' ' ALA . 10.9 m -94.95 -153.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 17.3 m-20 -135.71 130.0 33.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.602 ' OE2' ' CD2' ' A' ' 70' ' ' HIS . 0.2 OUTLIER -145.03 139.95 27.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.287 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.474 HD23 ' N ' ' A' ' 69' ' ' LEU . 2.8 mm? -134.92 132.5 38.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.371 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.602 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 11.7 m-70 -144.32 139.96 28.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.43 ' CD1' ' O ' ' A' ' 4' ' ' VAL . 1.1 mm -135.04 139.09 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -144.3 140.06 28.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 130.59 5.51 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.507 1.129 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 23.6 m-20 -144.73 139.93 28.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.461 0.742 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 18.7 p90 -66.78 -7.21 19.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.963 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -111.46 -5.0 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.261 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.9 tt -51.06 -45.64 61.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . 0.531 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 149.65 -17.89 1.12 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . 0.531 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 0.0 OUTLIER 86.39 52.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -115.73 120.05 38.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.98 110.12 30.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -125.07 120.0 30.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.97 110.01 18.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.412 ' CD ' HD13 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -125.02 120.02 30.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.439 ' ND2' ' HB ' ' A' ' 101' ' ' VAL . 4.0 m120 -114.96 114.25 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.418 ' O ' ' OE1' ' A' ' 12' ' ' GLU . . . -115.01 119.93 4.8 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -124.23 119.66 30.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 0.782 . . . . 0.0 110.304 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 19.9 t0 -133.65 127.42 32.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.4 ' C ' HD22 ' A' ' 90' ' ' LEU . 1.2 ptm180 -147.63 125.9 12.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . 0.4 HD22 ' C ' ' A' ' 89' ' ' ARG . 4.3 mm? -121.96 152.93 39.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 ptt180 -63.46 -30.23 71.39 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -58.2 -29.97 66.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 111.097 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.07 144.88 26.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 110.935 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.0 t -100.56 -19.55 5.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.619 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.22 -42.77 12.07 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.619 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 30.5 p90 34.86 66.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -98.4 109.93 3.91 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.152 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 105.85 2.16 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -75.13 86.97 0.79 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.503 1.127 . . . . 0.0 111.055 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.97 177.49 5.59 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 0.818 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.439 ' HB ' ' ND2' ' A' ' 85' ' ' ASN . 0.8 OUTLIER -61.42 -37.12 77.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.198 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.422 ' N ' HG12 ' A' ' 101' ' ' VAL . 14.7 tt -62.44 -37.49 78.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.232 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 4.7 mmtm -65.02 -35.6 81.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.465 ' HG3' ' N ' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -47.08 -37.48 9.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.465 ' N ' ' HG3' ' A' ' 104' ' ' GLU . 0.1 OUTLIER -48.05 -35.05 10.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 111.055 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 107' ' ' ILE . 1.4 pttp -47.1 -25.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.4 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.1 OUTLIER -39.97 -42.05 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 109' ' ' ASP . 23.2 p -136.37 -45.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.454 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.4 ' C ' ' O ' ' A' ' 108' ' ' THR . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.407 1.067 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.501 0.191 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.81 121.8 14.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.948 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 48.8 mt-10 -142.58 138.7 30.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.269 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 p -115.02 127.54 72.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 7.4 p30 -144.98 119.11 9.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.459 ' HB ' ' CB ' ' A' ' 35' ' ' LEU . 1.5 mp -140.98 126.74 19.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 1.7 m -124.99 125.33 69.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 93.3 t -114.97 115.77 50.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.417 1.073 . . . . 0.0 109.288 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 54.2 m-80 -115.61 109.99 18.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.465 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.32 40.66 7.78 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.465 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.5 OUTLIER 33.06 58.58 0.46 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 0.765 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -101.21 123.2 44.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.16 170.67 14.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 178.93 51.34 0.08 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.425 1.078 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -154.02 -179.94 8.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.951 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 8.45 15.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -46.58 -35.57 5.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.011 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 5.1 mttp -51.12 -24.65 4.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.481 ' O ' ' CB ' ' A' ' 39' ' ' LEU . . . -86.98 -138.89 5.6 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 61.5 m -103.48 171.7 7.22 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -69.01 -57.17 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.8 tm? -52.07 -58.63 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -137.07 163.59 30.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 108.317 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -129.89 88.79 0.3 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.545 1.153 . . . . 0.0 110.947 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.15 -14.84 14.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 0.797 . . . . 0.0 109.236 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 92.6 m -111.98 172.86 6.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 110.418 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -145.9 141.08 27.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 108.025 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.52 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -135.27 136.99 8.87 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.57 1.168 . . . . 0.0 110.944 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -108.61 -28.78 9.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 0.718 . . . . 0.0 109.274 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.49 ' CD1' ' CD2' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -97.92 0.14 45.98 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 111.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.52 ' CD2' ' HA3' ' A' ' 28' ' ' GLY . 3.1 m-70 -89.93 168.17 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.396 1.06 . . . . 0.0 109.636 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.593 ' HB1' ' CE1' ' A' ' 60' ' ' HIS . . . -117.74 150.76 38.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . 0.445 ' OD1' ' CD1' ' A' ' 39' ' ' LEU . 0.0 OUTLIER -145.99 141.16 27.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.624 ' CZ ' ' OD1' ' A' ' 38' ' ' ASP . 0.1 OUTLIER -90.56 179.86 5.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.095 . . . . 0.0 110.95 -179.888 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.469 ' CD1' ' HB3' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -51.1 -20.84 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.407 ' N ' ' C ' ' A' ' 34' ' ' PHE . . . -63.21 -8.52 24.54 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.494 1.121 . . . . 0.0 110.946 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 52.3 57.46 6.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.624 ' OD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -150.15 148.9 29.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.481 ' CB ' ' O ' ' A' ' 19' ' ' GLY . 1.6 tp -107.76 120.03 41.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.498 ' CB ' ' HB3' ' A' ' 48' ' ' ALA . 39.1 p90 -104.32 -21.93 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -76.78 -0.58 24.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.034 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.4 t -95.04 -58.83 2.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 108.342 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -106.17 -58.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 108.306 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 2.1 t0 71.36 15.39 6.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 13.2 mt -103.95 -62.56 2.05 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.599 1.187 . . . . 0.0 109.295 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.2 p -96.61 -10.53 26.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 108.266 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.46 169.62 8.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.498 ' HB3' ' CB ' ' A' ' 40' ' ' PHE . . . 70.19 64.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.437 1.085 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -84.19 149.13 26.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.268 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 11.1 t80 -75.0 -1.25 21.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.074 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.93 -30.63 71.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 24.3 m120 -104.57 158.99 16.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.431 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -87.65 163.52 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.94 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -48.07 75.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 0.4 OUTLIER -44.94 -35.11 2.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.469 ' HB3' ' CD1' ' A' ' 35' ' ' LEU . 3.6 mm-40 -47.42 -51.2 20.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 60' ' ' HIS . . . -64.95 -38.59 91.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 0.8 OUTLIER -45.0 -39.21 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.401 1.063 . . . . 0.0 110.98 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -54.21 -35.01 61.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.379 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.593 ' CE1' ' HB1' ' A' ' 32' ' ' ALA . 0.0 OUTLIER -57.83 -46.47 84.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.411 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 24.9 m -52.89 -43.88 66.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.412 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.468 ' CB ' ' HG3' ' A' ' 68' ' ' GLU . . . -77.7 -33.42 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.78 0.56 5.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.267 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -78.32 -56.76 4.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.588 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -115.1 -46.57 2.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.457 ' C ' ' O ' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -94.97 -153.05 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.423 1.077 . . . . 0.0 109.36 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -141.63 139.44 33.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.267 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.468 ' HG3' ' CB ' ' A' ' 62' ' ' ALA . 0.1 OUTLIER -136.49 139.97 42.69 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 1.134 . . . . 0.0 110.308 -179.954 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.419 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.01 130.02 35.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 41.0 m-70 -144.98 140.13 27.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.562 179.918 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.434 HG21 ' CD1' ' A' ' 107' ' ' ILE . 2.9 tt -135.1 129.91 51.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.95 130.01 5.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.576 1.172 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -145.0 136.36 25.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 0.783 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.5 m-85 -63.27 -11.72 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -113.02 -4.49 13.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.555 1.159 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -55.28 -28.14 51.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 130.64 -2.37 5.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.448 1.093 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 65.18 52.52 1.46 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 0.725 . . . . 0.0 110.306 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 27.9 p-10 -116.7 120.02 37.3 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 27.7 m -114.99 110.0 30.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 3.2 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.452 ' CD1' ' O ' ' A' ' 83' ' ' LEU . 0.0 OUTLIER -114.92 113.55 24.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -123.44 119.7 30.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -115.04 116.7 28.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.54 111.04 2.36 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.504 1.127 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -124.09 119.5 29.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -126.28 113.92 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.426 1.079 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -156.02 153.94 30.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 43.0 mt -126.18 171.51 10.82 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.356 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -33.06 41.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.53 1.144 . . . . 0.0 110.335 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.0 m-30 -53.33 -31.71 45.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 3.2 m-30 -85.52 147.51 26.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 110.985 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.1 t -112.5 -11.94 11.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.592 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -87.51 -34.41 18.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.371 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.592 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 34.6 p90 39.73 54.04 2.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.08 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -177.96 69.02 0.08 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.468 1.105 . . . . 0.0 110.993 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -35.51 3.06 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.508 1.794 . . . . 0.0 110.943 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -156.11 96.89 0.16 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -104.05 165.07 11.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 0.747 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 1.6 p -58.3 -35.16 52.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.585 1.178 . . . . 0.0 109.239 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.9 tt -61.76 -35.08 65.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.361 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.48 -35.25 79.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.499 ' O ' ' CG1' ' A' ' 107' ' ' ILE . 1.2 tp10 -57.61 -36.85 72.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.624 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -63.53 -34.93 78.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 111.025 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.624 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 35.8 mtmt -58.99 -47.4 85.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.499 ' CG1' ' O ' ' A' ' 104' ' ' GLU . 0.8 OUTLIER -37.77 -32.5 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.493 ' N ' HG13 ' A' ' 107' ' ' ILE . 2.9 p -154.38 -72.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.411 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.519 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.503 0.192 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.86 112.03 6.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.438 1.086 . . . . 0.0 109.991 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -142.5 137.7 30.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.8 p -115.75 131.53 67.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.6 132.84 21.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.255 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -143.8 138.06 24.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.3 p -142.17 122.66 11.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.458 ' HB ' ' NE ' ' A' ' 63' ' ' ARG . 72.3 t -125.65 125.61 68.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.306 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.414 ' ND2' ' O ' ' A' ' 86' ' ' GLY . 4.7 m-80 -115.05 116.6 28.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.468 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 77.06 42.83 18.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.935 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' C ' ' O ' ' A' ' 10' ' ' GLY . 2.5 ptt-85 32.54 50.45 0.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 0.759 . . . . 0.0 110.351 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -122.48 136.87 54.99 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.47 141.25 39.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.384 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -127.2 27.6 4.75 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.518 1.136 . . . . 0.0 111.011 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.9 p -143.16 177.82 8.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.032 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.411 ' C ' ' N ' ' A' ' 18' ' ' LYS . 2.5 mttm -63.99 -13.9 49.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 58.2 p -46.61 -24.11 0.49 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.96 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -50.63 -51.56 47.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -70.51 -112.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.445 1.09 . . . . 0.0 110.963 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 23' ' ' CYS . 4.0 m -126.61 171.73 10.88 Favored 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -71.47 -11.03 60.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 tp -96.98 -59.97 1.68 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.329 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 20' ' ' CYS . 1.8 p -118.26 176.07 5.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.307 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -145.24 57.71 0.52 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.553 1.158 . . . . 0.0 111.043 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -107.17 -9.13 16.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.279 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 m -108.09 160.34 15.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.46 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.1 155.06 39.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 108.044 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.419 ' HA3' ' CD2' ' A' ' 39' ' ' LEU . . . -152.5 64.87 0.36 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.558 1.162 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -58.63 -53.1 62.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -74.42 -0.76 18.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.523 ' CG ' ' HB3' ' A' ' 41' ' ' PHE . 41.7 m170 -90.47 165.7 13.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.113 . . . . 0.0 109.645 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -95.26 151.12 19.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 109.364 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 t70 -93.31 154.0 18.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.58 ' CE2' ' HA3' ' A' ' 36' ' ' GLY . 33.4 t80 -113.75 142.55 45.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -49.72 -37.43 29.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.58 ' HA3' ' CE2' ' A' ' 34' ' ' PHE . . . -58.57 -14.5 21.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.031 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.487 ' CB ' ' O ' ' A' ' 36' ' ' GLY . 5.0 tt0 84.79 43.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -149.99 178.02 9.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.384 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.419 ' CD2' ' HA3' ' A' ' 28' ' ' GLY . 2.2 mp -119.84 118.71 31.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.413 ' O ' ' CD2' ' A' ' 40' ' ' PHE . 42.2 p90 -104.89 26.43 9.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.523 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -109.49 -0.05 19.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.966 -179.927 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.7 m -98.44 -60.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 108.279 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . . . . . . . . . 72.3 m -110.1 -59.97 1.86 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 23.9 t70 68.92 19.15 8.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 tt -104.13 -53.3 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.0 p -99.88 -16.75 17.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.02 169.46 9.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.238 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 76.55 65.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -83.99 152.1 24.63 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.525 1.141 . . . . 0.0 110.273 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -83.0 2.04 36.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 111.027 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -16.2 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 111.006 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.16 -179.3 4.0 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.503 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 1.1 ttm -96.34 172.81 7.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.72 -35.12 68.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -44.96 -34.95 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.503 ' CG ' ' O ' ' A' ' 53' ' ' MET . 0.9 OUTLIER -45.02 -42.57 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.79 -51.46 62.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -48.62 -35.0 12.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.409 ' O ' ' HG3' ' A' ' 63' ' ' ARG . 26.9 mmmt -44.97 -55.0 5.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -50.03 -54.96 16.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.638 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.8 m -59.32 -34.93 72.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.517 ' HB2' ' CG ' ' A' ' 68' ' ' GLU . . . -60.79 -52.43 65.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.458 ' NE ' ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -87.79 9.83 20.47 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 110.277 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 11.7 t60 -75.59 -53.64 8.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.42 1.075 . . . . 0.0 109.568 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -114.62 -64.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.255 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.513 ' CG1' ' N ' ' A' ' 67' ' ' ASP . 1.7 p -95.15 -152.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . 0.513 ' N ' ' CG1' ' A' ' 66' ' ' VAL . 4.4 t0 -138.42 130.22 28.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.517 ' CG ' ' HB2' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -142.73 139.96 31.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.462 ' CD1' HG22 ' A' ' 107' ' ' ILE . 0.1 OUTLIER -134.96 131.32 37.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 4.8 t60 -143.69 140.06 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.587 1.179 . . . . 0.0 109.609 179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -134.97 130.23 51.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 37.5 m-20 -144.22 140.03 29.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 129.98 5.3 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 14.8 t30 -144.39 139.48 28.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -58.5 -13.9 6.66 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.555 1.16 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -99.9 -7.34 25.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.308 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.5 tt -50.32 -47.95 55.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.091 . . . . 0.0 109.309 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.06 29.65 0.15 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.428 1.08 . . . . 0.0 110.967 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 48.1 47.69 18.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.329 -179.899 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 47.4 m-20 -124.47 119.68 29.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 2.9 p -116.87 110.56 31.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 20.7 mt -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.294 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 5.4 tt -114.98 118.05 32.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 5.4 tptm -125.07 119.98 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -114.96 117.43 30.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . 0.414 ' O ' ' ND2' ' A' ' 9' ' ' ASN . . . -117.44 120.08 4.66 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.605 1.191 . . . . 0.0 110.945 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -124.86 119.9 30.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.728 . . . . 0.0 110.349 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -114.92 116.27 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.27 154.5 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 110.268 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . 0.505 HD12 ' CD1' ' A' ' 93' ' ' TYR . 0.1 OUTLIER -151.39 157.08 41.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.27 -33.39 75.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -76.79 1.81 16.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.505 ' CD1' HD12 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -98.67 150.55 21.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 -179.894 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 16.5 t -109.78 -10.73 11.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 1.8 tppp? -83.1 -54.09 5.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.642 ' CD2' ' O ' ' A' ' 96' ' ' PHE . 27.8 p90 34.46 59.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.43 122.4 6.46 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.58 1.175 . . . . 0.0 111.049 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 134.68 18.16 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.475 1.776 . . . . 0.0 110.983 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -114.8 83.3 0.33 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.401 1.063 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -92.78 147.88 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 0.729 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.405 HG22 ' N ' ' A' ' 102' ' ' ILE . 17.3 m -47.74 -34.92 4.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.405 ' N ' HG22 ' A' ' 101' ' ' VAL . 0.4 OUTLIER -63.22 -41.22 91.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.486 ' CD ' ' HD3' ' A' ' 106' ' ' LYS . 0.3 OUTLIER -63.45 -35.03 79.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.232 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.519 ' O ' ' CG2' ' A' ' 107' ' ' ILE . 1.7 tp10 -45.57 -51.39 12.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.435 ' CD1' ' HB3' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -47.1 -34.98 6.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.56 ' O ' ' C ' ' A' ' 107' ' ' ILE . 3.5 pttm -55.72 -15.43 3.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.56 ' C ' ' O ' ' A' ' 106' ' ' LYS . 5.2 pt -26.8 -48.47 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.463 ' N ' ' O ' ' A' ' 106' ' ' LYS . 21.8 p -151.36 -50.9 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.435 ' HB3' ' CD1' ' A' ' 105' ' ' PHE . 22.5 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.3 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.494 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -119.1 130.28 55.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.0 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -144.89 124.73 13.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.7 p -130.7 122.23 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -143.27 131.25 21.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.442 HG22 ' CB ' ' A' ' 84' ' ' LYS . 4.5 mp -142.44 128.62 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.1 p -126.09 139.56 51.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 3.2 m -131.1 110.88 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 13.9 m-20 -128.03 112.57 14.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.02 -0.1 25.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CG ' ' NH1' ' A' ' 63' ' ' ARG . 2.2 ttm-85 46.87 53.54 10.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.55 154.18 38.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -134.59 147.04 50.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.21 53.14 0.3 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.488 1.118 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -156.14 178.65 10.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.453 0.737 . . . . 0.0 110.03 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -3.99 29.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.355 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.4 p -48.49 -34.58 11.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.969 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 4.0 mttt -55.16 -20.16 9.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -81.03 -123.71 0.59 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -138.18 163.72 31.0 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -67.53 -18.56 65.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -106.91 -60.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.258 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' CYS . 1.3 m -105.98 170.42 7.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 108.347 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.0 63.75 0.31 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.427 1.079 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.09 -14.87 14.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 t -111.79 157.09 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -156.59 147.64 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.528 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -163.88 148.88 15.51 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -94.52 -18.92 20.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 0.824 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 14.4 t80 -74.21 -0.6 17.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.557 1.16 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.528 ' CD2' ' HA3' ' A' ' 28' ' ' GLY . 2.8 m-70 -111.67 178.84 4.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.553 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -127.39 170.89 12.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.217 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -117.53 154.66 31.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.458 ' CE2' ' HB2' ' A' ' 57' ' ' ALA . 4.0 m-85 -113.43 173.7 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.48 ' N ' HD23 ' A' ' 35' ' ' LEU . 0.1 OUTLIER -53.45 -42.73 67.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.598 1.186 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.418 ' O ' ' HB3' ' A' ' 37' ' ' GLU . . . -58.18 -12.42 11.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.532 1.145 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.418 ' HB3' ' O ' ' A' ' 36' ' ' GLY . 2.5 tt0 69.53 57.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 110.292 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -150.04 179.92 7.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.494 HD23 ' CD2' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -130.68 117.99 20.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.467 ' O ' ' CG ' ' A' ' 40' ' ' PHE . 1.2 p90 -105.07 22.65 14.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.479 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -109.26 -0.05 19.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -102.37 -55.64 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 108.367 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.502 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 1.4 p -110.14 -59.7 1.9 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.152 . . . . 0.0 108.267 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.618 ' C ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 66.21 14.94 9.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -103.01 -62.93 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 16.3 p -87.26 -16.75 34.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.226 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.43 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.05 170.04 8.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.43 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 78.92 65.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -84.0 145.68 28.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -75.76 2.0 13.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 20.1 ptm -72.75 -1.05 14.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.039 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . 0.404 ' OD1' ' OE2' ' A' ' 56' ' ' GLU . 2.7 m-80 -110.05 168.87 9.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' MET . . . . . 0.486 ' CB ' ' HG3' ' A' ' 56' ' ' GLU . 0.4 OUTLIER -90.26 159.1 16.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -52.98 52.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.71 -35.19 5.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.486 ' HG3' ' CB ' ' A' ' 53' ' ' MET . 2.9 mt-10 -48.83 -44.11 39.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.458 ' HB2' ' CE2' ' A' ' 34' ' ' PHE . . . -64.98 -44.73 88.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -44.97 -35.07 2.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.943 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -45.0 -46.99 11.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.44 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.66 -49.46 47.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.617 1.198 . . . . 0.0 109.578 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.44 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 5.5 m -64.96 -35.04 79.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.543 1.152 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.552 ' CB ' ' CB ' ' A' ' 68' ' ' GLU . . . -62.85 -57.05 12.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.473 ' NH1' ' CG ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -76.1 10.17 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.456 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 12.9 t-80 -76.38 -64.47 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.603 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.89 -51.28 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.481 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.5 t -94.93 -153.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -139.78 132.39 28.82 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.552 ' CB ' ' CB ' ' A' ' 62' ' ' ALA . 1.6 tm-20 -145.06 140.01 27.79 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.481 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.3 OUTLIER -135.02 133.09 39.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.103 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.17 . . . . 0.0 109.651 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.468 ' CG2' HG22 ' A' ' 107' ' ' ILE . 0.2 OUTLIER -134.97 130.07 51.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.551 1.157 . . . . 0.0 109.227 -179.934 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.05 140.05 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.07 130.18 5.36 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.575 1.172 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 19.8 m-20 -145.01 131.59 19.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -73.95 -3.0 26.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -108.28 -5.61 16.72 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -64.96 0.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 165.36 34.55 0.02 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.92 53.02 12.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.762 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 10.0 p-10 -122.52 119.79 31.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.427 ' C ' HD22 ' A' ' 82' ' ' LEU . 52.7 t -120.63 109.93 26.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.443 ' CD2' ' N ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -123.56 120.0 31.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 1.7 tp -114.94 116.25 28.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.442 ' CB ' HG22 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -125.0 119.97 30.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.602 1.188 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.433 ' OD1' ' N ' ' A' ' 85' ' ' ASN . 0.6 OUTLIER -114.94 119.98 38.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.2 118.6 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -124.93 119.95 30.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.218 -179.917 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -129.92 115.13 16.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -148.65 153.7 38.66 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 1.092 . . . . 0.0 110.257 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -131.54 174.0 10.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -64.69 -31.34 72.52 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 7.9 t80 -64.84 -21.99 66.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -87.07 139.76 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.974 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 59.1 t -99.99 -2.16 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.348 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.596 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.4 mttt -87.76 -49.33 7.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.596 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 50.6 p90 40.51 39.9 0.8 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.78 148.28 42.41 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.499 1.124 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 99' ' ' GLY . 18.3 Cg_endo -75.04 5.88 3.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 0.0 110.917 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 98' ' ' PRO . . . 32.13 62.16 0.3 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -92.43 163.21 13.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 0.777 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.553 ' O ' ' CG ' ' A' ' 104' ' ' GLU . 15.1 m -44.94 -36.41 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.473 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 mt -46.2 -52.07 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -35.81 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.553 ' CG ' ' O ' ' A' ' 101' ' ' VAL . 4.0 pt-20 -45.07 -36.23 3.46 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.266 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.645 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -45.14 -35.1 2.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.005 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.499 ' HG3' ' CZ ' ' A' ' 105' ' ' PHE . 1.2 mtpp -53.84 -19.35 4.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.493 ' CG2' ' O ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -37.26 -41.29 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 32.9 p -137.71 -59.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.455 0.169 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.3 m -144.94 114.92 7.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 110.019 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 75.9 mt-10 -141.0 110.02 6.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.2 p -120.99 120.13 61.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -137.56 139.58 40.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.913 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.477 HG23 ' CD2' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -144.41 121.91 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.7 p -121.14 126.15 74.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.368 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 3.4 t -130.23 112.97 24.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.258 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.0 110.06 17.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.365 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.499 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 82.0 54.15 3.49 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.002 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.499 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 29.94 47.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 0.741 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -93.4 130.26 39.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.342 179.936 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.464 ' CB ' ' HD3' ' A' ' 18' ' ' LYS . . . -139.47 162.78 34.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.7 43.65 0.28 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.564 1.165 . . . . 0.0 110.97 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -154.03 177.8 10.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 0.707 . . . . 0.0 109.962 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.12 -3.76 41.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 9.1 p -54.43 -33.68 59.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.982 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.464 ' HD3' ' CB ' ' A' ' 13' ' ' ALA . 2.1 mmmt -50.46 -28.47 8.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -74.07 -102.45 0.09 OUTLIER Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 7.7 m -135.16 169.45 17.43 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.414 ' HB3' ' CB ' ' A' ' 38' ' ' ASP . . . -65.63 -45.25 83.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.9 tm? -96.79 -45.83 6.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.16 177.4 6.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 108.345 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.49 55.18 0.26 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.06 -13.47 14.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 0.741 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.527 ' C ' ' CG ' ' A' ' 27' ' ' TRP . 9.9 m -102.19 173.05 6.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.433 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . 0.527 ' CG ' ' C ' ' A' ' 26' ' ' THR . 0.0 OUTLIER -167.71 139.24 3.02 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.54 ' HA3' ' CE1' ' A' ' 31' ' ' HIS . . . -173.68 147.69 9.63 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -104.77 -39.76 6.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -51.0 -20.77 1.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.971 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.617 ' CD2' ' CD2' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -93.24 169.02 10.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.564 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.532 ' HB2' ' CG ' ' A' ' 60' ' ' HIS . . . -119.3 152.51 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -116.46 175.22 5.66 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.589 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 4.2 m-85 -108.56 179.52 4.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 0.0 110.973 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.477 ' CD2' HG23 ' A' ' 6' ' ' ILE . 24.2 mt -53.12 -26.83 17.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.495 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -85.5 25.16 6.6 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.495 ' C ' ' O ' ' A' ' 36' ' ' GLY . 3.3 pt-20 30.87 73.64 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 0.791 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CB ' ' HB3' ' A' ' 21' ' ' ALA . 2.7 p30 -150.06 146.0 26.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.465 HD22 ' CB ' ' A' ' 31' ' ' HIS . 2.1 tm? -113.67 119.81 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.162 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.552 ' CG ' ' HB3' ' A' ' 48' ' ' ALA . 34.7 p90 -105.13 -7.79 18.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.617 ' CD2' ' CD2' ' A' ' 31' ' ' HIS . 37.4 t80 -66.57 -6.62 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.411 1.069 . . . . 0.0 110.983 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.6 p -82.84 -59.57 2.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.384 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.437 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.8 p -110.12 -53.63 2.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.272 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.483 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 72.49 14.83 5.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.2 mt -104.07 -63.05 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.7 p -90.22 -10.07 45.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.07 169.59 9.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.552 ' HB3' ' CG ' ' A' ' 40' ' ' PHE . . . 64.44 64.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -83.88 145.24 28.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -78.09 -1.99 35.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.4 mtp -65.1 -9.72 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -100.48 -177.88 3.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 21.8 mmt -86.62 150.57 24.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 110.924 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 57' ' ' ALA . 7.0 ptt? -64.85 -43.22 93.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . 0.413 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.4 m-20 -45.47 -36.04 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 41.0 mt-10 -52.85 -37.92 60.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.261 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.589 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.93 -54.76 25.69 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.435 1.084 . . . . 0.0 109.362 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -46.45 -40.03 11.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.994 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.431 ' NZ ' HD22 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -64.86 -45.34 86.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.538 ' C ' ' CD2' ' A' ' 60' ' ' HIS . 0.2 OUTLIER -50.38 -44.3 54.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.6 m -64.55 -35.02 79.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.398 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.483 ' CB ' ' HG3' ' A' ' 68' ' ' GLU . . . -76.67 -36.66 57.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.429 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -77.78 9.7 3.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 110.27 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -92.02 -48.95 6.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 5.4 p-10 -114.99 -52.88 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.414 1.071 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.416 ' O ' ' O ' ' A' ' 62' ' ' ALA . 13.7 m -94.89 -153.4 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -137.43 137.04 38.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.483 ' HG3' ' CB ' ' A' ' 62' ' ' ALA . 2.4 mm-40 -144.75 140.0 28.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.545 ' N ' ' CD1' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 129.97 35.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . 0.456 ' N ' ' OE2' ' A' ' 104' ' ' GLU . 68.1 m-70 -144.94 140.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.566 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -135.02 129.92 51.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.95 140.01 27.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 129.95 5.3 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.431 1.082 . . . . 0.0 111.066 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -144.72 139.97 28.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 0.755 . . . . 0.0 109.346 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 16.6 p90 -59.4 -14.01 10.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.79 -4.69 16.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.351 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 7.6 tt -52.22 -46.13 65.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 0.0 109.258 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 145.42 -2.18 1.08 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 7.8 mtp180 65.8 53.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 0.743 . . . . 0.0 110.236 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -122.13 120.0 32.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 2.6 p -117.1 110.35 30.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 90.1 mt -125.01 119.96 30.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 2.5 tt -115.26 110.0 18.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.462 ' HB3' ' CD1' ' A' ' 6' ' ' ILE . 0.8 OUTLIER -125.02 119.96 30.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.497 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 76.3 m-20 -114.89 114.24 25.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -122.26 119.9 4.15 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.473 1.108 . . . . 0.0 110.987 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -122.19 120.04 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.276 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . 0.609 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 15.7 t0 -116.96 135.65 53.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.452 ' NH1' ' C ' ' A' ' 90' ' ' LEU . 0.7 OUTLIER -146.51 131.03 17.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 110.323 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . 0.452 ' C ' ' NH1' ' A' ' 89' ' ' ARG . 28.0 mt -118.26 167.62 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 16.8 ptt85 -75.9 -12.62 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -77.05 -33.95 57.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -123.97 152.55 42.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.061 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 72.1 t -111.21 -41.12 4.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -62.99 -63.62 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.42 179.927 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.609 ' CD1' ' O ' ' A' ' 88' ' ' ASP . 0.3 OUTLIER 36.18 55.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.023 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . 0.559 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -23.7 95.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.489 1.118 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . 0.44 ' N ' ' O ' ' A' ' 96' ' ' PHE . 18.5 Cg_endo -74.96 83.84 1.75 Allowed 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.568 1.825 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.13 97.88 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.97 154.22 19.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.578 0.811 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.497 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 34.9 m -46.63 -37.4 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.437 ' N ' HG21 ' A' ' 101' ' ' VAL . 2.7 tp -64.75 -43.05 96.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 42.1 mmtt -65.02 -47.67 76.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 109.349 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.551 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 1.1 tp10 -62.07 -45.98 91.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.631 ' CD2' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -45.04 -35.09 2.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.921 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.519 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 33.2 mtmt -56.79 -48.5 77.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.551 ' HB ' ' O ' ' A' ' 104' ' ' GLU . 0.9 OUTLIER -32.77 -41.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.489 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 8.9 t -156.3 -58.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 1.076 . . . . 0.0 110.435 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.631 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 1.6 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.483 0.182 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -121.55 122.4 39.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -143.86 128.46 18.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.6 p -115.04 139.55 40.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.464 ' ND2' ' CD1' ' A' ' 71' ' ' ILE . 3.0 t-20 -143.04 125.4 15.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.404 HG22 ' O ' ' A' ' 6' ' ' ILE . 4.3 tt -139.37 129.05 30.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.6 p -141.91 134.34 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 5.3 t -143.07 113.21 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -117.59 112.73 20.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.451 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 76.95 40.96 24.09 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.585 ' CD ' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 35.01 50.52 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.7 134.04 36.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -114.72 138.55 50.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.59 28.41 0.19 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.499 1.125 . . . . 0.0 111.053 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . 0.425 ' OG ' ' OG ' ' A' ' 17' ' ' SER . 0.0 OUTLIER -133.39 170.35 15.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.55 0.794 . . . . 0.0 110.013 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.8 mmtp -82.15 11.65 5.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.425 ' OG ' ' OG ' ' A' ' 15' ' ' SER . 7.8 p -82.04 -13.48 57.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.415 1.072 . . . . 0.0 109.973 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.75 -38.5 64.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -76.72 -141.22 1.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.562 1.164 . . . . 0.0 111.027 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -103.84 158.1 16.63 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.347 -0.982 . . . . 0.0 108.347 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.412 ' N ' ' HB3' ' A' ' 38' ' ' ASP . . . -51.0 -24.6 3.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.4 tm? -70.01 -59.88 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 20' ' ' CYS . 6.3 m -142.92 165.91 26.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 108.289 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -113.14 69.73 0.23 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.592 1.183 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.57 -32.8 6.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.321 179.916 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -90.19 157.39 17.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -139.89 144.51 37.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.03 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . 0.504 ' CA ' HD22 ' A' ' 39' ' ' LEU . . . -166.59 117.23 0.73 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.51 1.131 . . . . 0.0 110.986 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.66 -38.63 11.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 0.727 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -50.1 -21.18 1.18 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 111.027 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.625 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 9.9 t60 -91.52 171.07 9.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.614 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.605 ' N ' ' CG ' ' A' ' 31' ' ' HIS . . . -115.93 120.21 38.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -86.07 134.68 33.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 29.4 m-85 -98.0 179.98 4.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -49.93 -27.88 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.81 -31.37 58.06 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.971 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 72.46 49.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 0.773 . . . . 0.0 110.352 -179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.412 ' HB3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -150.08 173.33 13.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.625 ' HG ' ' CD2' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -109.59 119.54 39.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.671 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.0 OUTLIER -102.31 8.75 40.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.951 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.581 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 3.1 t80 -99.12 -0.71 41.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.8 p -107.46 -55.26 2.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.102 . . . . 0.0 108.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.403 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.3 t -109.76 -60.08 1.83 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 108.242 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.456 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 63.01 14.88 7.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 82.0 mt -104.07 -63.14 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.6 p -93.57 -9.99 36.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 108.275 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -99.97 168.43 9.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.239 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 67.68 63.92 0.4 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -84.17 130.04 34.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . 0.47 ' O ' ' CG ' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -76.32 0.63 18.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 5.8 ttm -55.22 -18.07 5.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.48 -175.5 5.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.602 1.189 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.45 158.55 20.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.98 -36.04 62.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 111.005 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -44.95 -35.07 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -44.91 -40.16 6.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 -179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.68 -52.73 55.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.21 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.407 ' O ' HG21 ' A' ' 61' ' ' THR . 13.8 m-85 -61.91 -35.22 77.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.014 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -44.99 -35.34 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.408 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -64.68 -55.01 22.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.153 . . . . 0.0 109.591 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.493 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 7.9 t -61.18 -34.93 75.85 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.419 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.464 ' N ' HG22 ' A' ' 61' ' ' THR . . . -56.81 -55.19 37.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.603 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -86.91 8.33 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.493 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 1.9 t60 -75.03 -55.94 5.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.596 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.16 -54.79 2.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.452 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.1 m -94.93 -159.72 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.372 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -134.97 130.01 35.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 109.289 -179.91 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -145.03 140.03 27.85 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.458 ' O ' ' CG1' ' A' ' 107' ' ' ILE . 2.2 pt? -135.03 131.01 36.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.584 1.177 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -138.65 140.02 38.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.606 1.192 . . . . 0.0 109.586 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.464 ' CD1' ' ND2' ' A' ' 5' ' ' ASN . 2.9 tt -135.0 130.0 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -144.99 140.04 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.584 1.177 . . . . 0.0 109.261 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.15 130.11 5.33 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -145.01 139.39 27.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 20.3 p90 -71.08 -3.29 18.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 111.002 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -111.23 -5.35 14.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 4.0 tp -51.36 -64.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.95 33.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 47.97 52.45 12.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.393 0.702 . . . . 0.0 110.3 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -117.24 117.68 30.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 6.5 p -122.55 110.12 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 27.5 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . 0.46 ' CD2' ' OD1' ' A' ' 85' ' ' ASN . 0.3 OUTLIER -115.71 110.02 18.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.404 ' N ' HD22 ' A' ' 83' ' ' LEU . 3.1 tmmm? -125.02 119.98 30.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.46 ' OD1' ' CD2' ' A' ' 83' ' ' LEU . 0.9 OUTLIER -115.05 114.23 25.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.51 115.5 3.43 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.46 1.1 . . . . 0.0 110.931 -179.928 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -124.73 119.22 28.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 0.791 . . . . 0.0 110.284 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -115.4 138.68 50.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.3 127.92 38.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -134.69 176.78 8.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -32.07 72.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -62.76 -33.33 74.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.22 125.86 42.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.084 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . 0.513 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 0.5 OUTLIER -113.09 -37.69 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -59.71 -29.78 68.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.513 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 15.7 m-85 60.17 55.58 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.94 110.13 2.65 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 123.71 8.09 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.528 1.804 . . . . 0.0 111.053 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -94.51 95.87 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -116.92 153.21 32.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 0.784 . . . . 0.0 109.352 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 2.5 p -46.62 -37.53 3.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.434 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 6.8 tt -65.09 -41.72 92.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.412 ' N ' ' O ' ' A' ' 100' ' ' ALA . 43.8 mmtt -65.05 -37.31 87.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 59.5 mm-40 -45.25 -35.14 3.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.582 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.8 OUTLIER -45.62 -35.04 3.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 110.977 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -46.94 -26.02 0.91 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.334 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.458 ' CG1' ' O ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -39.02 -37.11 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.952 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.436 ' N ' HG22 ' A' ' 107' ' ' ILE . 2.0 p -139.71 -64.24 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.422 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.103 . . . . 0.0 109.263 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.521 0.2 . . . . 0.0 111.08 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -139.96 134.75 31.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -145.05 123.43 12.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.2 p -115.07 110.6 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . 0.45 ' ND2' ' OE1' ' A' ' 104' ' ' GLU . 1.9 p-10 -130.15 132.66 46.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.46 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -142.41 127.63 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.2 p -126.17 123.59 64.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.61 1.194 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.411 ' CG1' ' HA ' ' A' ' 11' ' ' ARG . 74.1 t -117.96 130.6 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . 0.42 ' O ' ' OD2' ' A' ' 88' ' ' ASP . 41.8 t30 -119.24 114.67 22.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 64.26 27.37 71.47 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.527 1.142 . . . . 0.0 110.932 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.411 ' HA ' ' CG1' ' A' ' 8' ' ' VAL . 6.0 mtp180 64.57 59.55 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.271 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 45.2 tp10 -104.22 147.61 27.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 110.267 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.65 145.76 32.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -109.22 -25.58 5.51 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.09 -179.84 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 0.766 . . . . 0.0 110.013 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -88.22 15.67 7.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 19' ' ' GLY . 17.9 p -42.95 -27.69 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 16' ' ' LYS . 3.9 mtpp -50.57 -22.48 2.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.406 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -83.34 -106.42 0.51 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.474 1.109 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' CYS . 77.2 m -127.21 163.5 23.76 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.483 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -58.66 -39.74 81.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 20.3 tp -106.51 -44.11 4.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.4 m -90.42 160.3 16.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 108.277 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.37 77.03 0.19 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.477 1.11 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.64 -41.18 4.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 0.806 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' THR . . . . . 0.41 HG22 ' N ' ' A' ' 27' ' ' TRP . 1.9 m -91.05 154.84 19.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.437 1.086 . . . . 0.0 110.335 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . 0.447 ' O ' ' CD1' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -154.77 141.51 19.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 107.971 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 174.5 168.08 34.79 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -106.69 -22.21 12.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 0.729 . . . . 0.0 109.316 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -50.13 -27.68 6.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.566 ' CD2' HD12 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -97.41 166.98 11.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 0.0 109.58 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.94 159.53 15.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -111.23 175.26 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.58 1.175 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . 0.451 ' HA ' ' CD ' ' A' ' 56' ' ' GLU . 31.0 m-85 -134.5 159.22 41.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.46 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 8.5 mt -51.9 -28.98 18.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -73.04 -1.15 55.69 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 58.6 56.29 4.33 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.546 0.792 . . . . 0.0 110.262 179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.483 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 0.6 OUTLIER -150.12 155.8 40.49 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.566 HD12 ' CD2' ' A' ' 31' ' ' HIS . 0.5 OUTLIER -117.57 117.81 30.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.304 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.634 ' C ' ' CD1' ' A' ' 40' ' ' PHE . 0.0 OUTLIER -104.27 27.92 7.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 110.936 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.487 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.61 -6.08 18.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.976 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.4 p -108.69 -49.57 3.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.444 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -109.98 -59.82 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 108.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.444 ' OD2' ' O ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 59.13 15.32 4.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 10.9 mm -103.95 -62.45 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.26 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.0 p -92.39 -11.51 34.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.11 . . . . 0.0 108.271 -179.918 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . 0.422 ' O ' ' CB ' ' A' ' 48' ' ' ALA . . . -100.84 169.65 8.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . 0.422 ' CB ' ' O ' ' A' ' 47' ' ' ALA . . . 78.4 64.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 109.327 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -83.69 145.68 28.64 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 39.9 t80 -76.23 2.07 14.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -54.89 -16.49 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.907 -179.908 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 5.1 m120 -107.19 -175.07 2.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -107.24 163.08 13.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 110.936 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 18.1 ptm -61.68 -35.15 77.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 17.1 m-20 -45.05 -34.94 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.451 ' CD ' ' HA ' ' A' ' 34' ' ' PHE . 3.9 tp10 -46.12 -51.71 13.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -44.99 -37.11 3.78 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 7.6 t80 -59.38 -35.01 73.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.467 ' NZ ' ' O ' ' A' ' 68' ' ' GLU . 0.2 OUTLIER -45.55 -54.82 7.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -54.89 28.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.634 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 21.5 m -51.55 -35.22 39.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.075 . . . . 0.0 110.353 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.522 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -80.77 -54.08 5.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 79.6 mtm180 -65.6 4.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.343 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.522 ' H ' ' C ' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -75.14 -57.86 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.557 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -114.74 -54.4 2.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.433 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.7 t -95.44 -158.45 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . 0.415 ' H ' ' CG1' ' A' ' 66' ' ' VAL . 11.6 m-20 -136.74 139.82 42.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.467 ' O ' ' NZ ' ' A' ' 59' ' ' LYS . 38.1 mt-10 -140.26 140.01 35.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -134.97 130.01 35.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 -141.97 140.02 32.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.628 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -135.04 129.94 51.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.95 140.02 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 130.06 5.33 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.547 1.154 . . . . 0.0 110.921 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.9 t30 -145.01 139.98 27.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.324 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.477 ' O ' ' CD1' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.72 -7.0 6.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -105.22 -16.86 14.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.06 -48.6 52.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 109.385 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.17 20.2 0.26 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.443 1.089 . . . . 0.0 111.068 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 48.1 52.89 12.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.525 0.78 . . . . 0.0 110.381 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -119.12 118.72 32.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 -179.919 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 8.3 p -116.35 110.07 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.436 HD13 ' N ' ' A' ' 82' ' ' LEU . 2.4 mp -124.99 117.85 24.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -118.85 110.02 16.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 109.243 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.98 120.01 30.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . 0.415 ' OD1' ' CG2' ' A' ' 101' ' ' VAL . 0.0 OUTLIER -114.99 116.19 28.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.343 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.43 117.1 3.59 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.513 1.133 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -124.31 119.75 30.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 0.721 . . . . 0.0 110.361 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . 0.42 ' OD2' ' O ' ' A' ' 9' ' ' ASN . 24.9 p30 -123.31 154.0 39.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.352 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.9 144.42 20.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.338 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.3 mt -152.43 177.49 10.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.1 ptp180 -57.43 -20.61 31.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 110.275 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -65.04 -15.52 62.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.468 1.105 . . . . 0.0 110.982 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . 0.466 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 0.1 OUTLIER -95.96 155.22 16.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.57 -40.59 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.407 ' HG3' ' N ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -94.38 -25.52 16.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CD1' ' HB3' ' A' ' 93' ' ' TYR . 45.6 m-85 52.16 57.06 6.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.023 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -93.51 116.83 5.29 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.576 1.173 . . . . 0.0 110.945 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 171.42 18.36 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.483 1.781 . . . . 0.0 110.983 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -129.31 93.25 0.33 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -90.34 178.3 6.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.415 ' CG2' ' OD1' ' A' ' 85' ' ' ASN . 51.1 t -55.35 -40.65 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -55.94 -39.02 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.266 179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.91 -35.55 81.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.45 ' OE1' ' ND2' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -63.4 -39.72 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.441 1.088 . . . . 0.0 110.273 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -58.0 -35.4 71.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 111.055 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . 0.45 ' C ' ' N ' ' A' ' 108' ' ' THR . 28.3 ttpt -44.81 -26.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.233 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.425 ' C ' ' O ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -37.98 -32.0 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.45 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.9 t -164.41 -39.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.6 t0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.548 0.214 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.98 134.48 45.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.948 -179.918 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -141.84 121.56 13.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.9 t -117.29 115.87 50.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -140.63 117.54 11.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.265 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.472 HG13 ' CB ' ' A' ' 84' ' ' LYS . 1.1 mp -138.17 133.99 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.37 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.401 HG12 ' CD ' ' A' ' 104' ' ' GLU . 41.5 t -144.26 139.19 24.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 83.5 t -122.71 117.55 52.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.8 t-20 -115.16 110.54 19.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.252 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.17 16.36 15.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.476 1.11 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.8 mtm180 39.16 50.51 1.88 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.48 0.753 . . . . 0.0 110.229 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -120.91 139.66 52.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -162.46 38.72 0.36 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 111.057 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . 0.423 ' C ' ' H ' ' A' ' 17' ' ' SER . 8.4 p -127.68 180.0 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 0.722 . . . . 0.0 110.078 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.67 14.66 1.6 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' SER . . . . . 0.423 ' H ' ' C ' ' A' ' 15' ' ' SER . 27.4 p -80.51 7.0 10.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LYS . . . . . 0.501 ' O ' ' CB ' ' A' ' 39' ' ' LEU . 40.9 mttm -90.74 -20.51 22.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.441 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -83.19 -149.43 8.71 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.433 1.083 . . . . 0.0 111.02 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 35.2 m -97.41 161.1 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.53 -48.27 80.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -58.08 -57.74 11.5 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.569 1.168 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 29.4 p -144.07 154.5 43.29 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 108.289 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.69 96.57 0.75 Allowed Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.98 -33.46 6.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -98.57 136.98 37.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.433 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -124.58 149.04 47.44 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 171.99 132.28 1.47 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.542 1.151 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -92.29 -2.79 56.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.421 0.718 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -78.88 -0.32 30.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 111.011 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.468 ' HB3' ' CD1' ' A' ' 39' ' ' LEU . 15.8 m170 -113.99 169.49 8.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.534 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ALA . . . . . 0.424 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -109.17 129.25 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 4.5 p-10 -95.83 163.75 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 89.9 m-85 -111.32 178.98 4.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' LEU . . . . . 0.495 ' CB ' ' OE2' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -60.85 -21.83 63.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLY . . . . . 0.513 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.22 32.04 4.54 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . 0.513 ' C ' ' O ' ' A' ' 36' ' ' GLY . 6.1 pt-20 30.04 55.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -137.35 166.55 23.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . 0.501 ' CB ' ' O ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -132.81 117.94 18.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' PHE . . . . . 0.508 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.07 19.14 21.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' PHE . . . . . 0.465 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.7 OUTLIER -101.98 -0.06 34.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.981 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.43 -50.88 2.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 1.149 . . . . 0.0 108.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' CYS . . . . . 0.429 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 23.1 m -109.63 -59.95 1.84 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.518 1.136 . . . . 0.0 108.273 -179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . 0.475 ' O ' ' CG ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 62.32 14.83 7.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 20.7 mt -104.0 -62.93 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.2 p -90.49 -10.68 42.73 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.517 1.136 . . . . 0.0 108.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.12 167.52 10.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 77.59 64.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -83.92 141.77 31.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -74.95 -0.89 20.18 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.448 1.092 . . . . 0.0 110.935 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -4.0 21.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -102.65 174.13 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -90.54 155.92 18.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.5 -34.94 79.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 111.053 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -59.27 -35.08 73.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.309 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 35' ' ' LEU . 0.7 OUTLIER -45.06 -44.83 10.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.84 -45.18 87.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -50.53 -38.95 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.487 ' CB ' HD21 ' A' ' 35' ' ' LEU . 4.6 tppp? -45.0 -53.09 8.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' HIS . . . . . 0.426 ' HA ' ' NH1' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -44.99 -55.0 5.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 109.607 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.403 ' O ' ' HB3' ' A' ' 64' ' ' HIS . 0.5 OUTLIER -64.92 -35.02 79.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' ALA . . . . . 0.483 ' CB ' ' HB3' ' A' ' 68' ' ' GLU . . . -64.14 -47.8 78.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' ARG . . . . . 0.426 ' NH1' ' HA ' ' A' ' 60' ' ' HIS . 0.1 OUTLIER -87.53 9.88 19.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.295 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . 0.403 ' HB3' ' O ' ' A' ' 61' ' ' THR . 10.1 t-80 -84.7 -48.27 9.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.556 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -114.44 -59.73 1.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 109.288 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . 0.427 ' O ' ' O ' ' A' ' 62' ' ' ALA . 1.4 t -94.94 -154.81 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -135.53 133.02 37.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' GLU . . . . . 0.483 ' HB3' ' CB ' ' A' ' 62' ' ' ALA . 1.8 tt0 -144.61 139.99 28.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' LEU . . . . . 0.461 ' CD2' ' N ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 130.03 35.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -145.06 139.88 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.632 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ILE . . . . . 0.566 HD11 ' CD1' ' A' ' 105' ' ' PHE . 1.0 OUTLIER -134.96 130.21 51.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.118 . . . . 0.0 109.334 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.77 139.99 28.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.09 130.13 5.34 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -143.61 139.59 29.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 83.3 m-85 -71.8 -3.06 20.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 111.072 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 -107.01 -11.06 15.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.105 . . . . 0.0 110.355 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 8.6 tt -46.77 -65.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 160.34 33.19 0.02 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 48.14 52.21 13.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -115.36 119.89 37.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.912 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 27.8 m -115.24 109.93 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 109.317 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 82' ' ' LEU . . . . . 0.495 ' CD2' ' CD ' ' A' ' 37' ' ' GLU . 1.0 OUTLIER -124.94 120.04 30.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -114.99 109.9 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . 0.472 ' CB ' HG13 ' A' ' 6' ' ' ILE . 1.2 ttpp -124.87 119.99 30.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 3.4 m120 -115.02 112.71 23.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.2 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.12 111.71 2.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -123.34 119.97 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -151.98 154.05 35.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.46 155.06 46.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.9 mt -134.92 175.51 9.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.5 ptm180 -71.66 -23.01 61.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -76.33 -12.64 60.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.545 1.153 . . . . 0.0 111.057 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -105.53 124.51 49.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 9.0 p -106.96 -21.24 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.359 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . 0.615 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 3.7 tttp -96.57 -43.52 7.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.615 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 33.5 p90 35.89 39.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . 0.584 ' N ' ' CD ' ' A' ' 98' ' ' PRO . . . -82.4 -45.81 6.77 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.46 1.1 . . . . 0.0 111.022 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . 0.584 ' CD ' ' N ' ' A' ' 97' ' ' GLY . 18.4 Cg_endo -74.99 79.3 2.69 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 111.041 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -151.17 14.0 0.84 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -124.09 155.57 38.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.307 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' VAL . . . . . 0.438 HG13 ' N ' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -56.04 -35.02 39.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' ILE . . . . . 0.438 ' N ' HG13 ' A' ' 101' ' ' VAL . 96.7 mt -57.1 -51.07 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 7.2 mmmm -57.59 -44.84 85.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . 0.461 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 63.5 mm-40 -53.5 -41.05 65.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 105' ' ' PHE . . . . . 0.566 ' CD1' HD11 ' A' ' 71' ' ' ILE . 1.1 m-85 -63.7 -35.04 79.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 18.5 ttpt -48.84 -28.49 3.77 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 107' ' ' ILE . . . . . 0.469 ' CD1' ' N ' ' A' ' 107' ' ' ILE . 1.5 mp -59.38 -14.96 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.404 1.065 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 108' ' ' THR . . . . . 0.454 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 0.5 OUTLIER -136.03 -50.9 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.363 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 109' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 108' ' ' THR . 2.3 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.296 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.465 0.174 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m -114.96 112.91 23.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -143.18 113.59 7.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.555 HG12 ' O ' ' A' ' 4' ' ' VAL . 1.2 t -132.38 110.27 16.0 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.553 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.525 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -139.59 122.47 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.206 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.611 HG23 ' NZ ' ' A' ' 84' ' ' LYS . 1.2 mp -128.99 139.93 50.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 p -139.55 122.46 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.349 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.785 HG21 ' NH2' ' A' ' 63' ' ' ARG . 12.5 t -121.75 128.51 75.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -117.88 110.4 17.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.416 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 59.16 52.17 54.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 10' ' ' GLY . 26.5 ptt180 36.48 57.0 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.292 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -85.28 154.73 21.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -121.82 179.25 4.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.1 -16.73 1.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 111.008 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -96.96 -179.94 4.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 0.745 . . . . 0.0 110.039 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 25.2 mtmm -86.37 15.97 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 19.4 p -66.02 -15.1 62.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mmmm -54.18 -55.24 29.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.46 -126.19 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.566 1.166 . . . . 0.0 111.038 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.649 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 57.3 m -119.84 171.42 8.43 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.293 -1.002 . . . . 0.0 108.293 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -70.48 -40.87 73.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.44 HD12 ' HA ' ' A' ' 22' ' ' LEU . 12.2 tp -63.32 -59.97 4.01 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 37.2 m -149.68 152.19 34.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 108.326 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -112.65 91.84 0.61 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.9 -18.56 17.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -120.24 177.83 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.424 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -138.49 163.65 31.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 145.37 123.69 1.62 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.568 1.167 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 54.3 p30 -108.22 -0.87 20.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 0.779 . . . . 0.0 109.339 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 32.2 m-85 -52.51 -31.83 37.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.588 ' CG ' ' CB ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -90.98 -179.82 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.604 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.16 161.38 13.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.634 ' HB3' HD12 ' A' ' 39' ' ' LEU . 0.4 OUTLIER -138.27 140.75 39.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 30.6 m-85 -89.98 -180.0 5.83 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.085 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.642 HD12 ' N ' ' A' ' 36' ' ' GLY . 1.3 pp -56.46 -14.67 3.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.929 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.642 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -81.61 18.81 10.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.128 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.8 OUTLIER 29.93 61.44 0.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.612 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 1.8 p30 -149.91 150.98 32.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.634 HD12 ' HB3' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -116.23 128.44 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.912 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 37.1 p90 -102.18 23.54 11.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 110.968 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.627 ' CD1' HD23 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -95.7 -8.05 35.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -94.15 -60.02 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 108.265 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.416 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.1 OUTLIER -110.08 -59.9 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.452 1.095 . . . . 0.0 108.322 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.494 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.08 15.02 8.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.7 mm -104.1 -62.75 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.9 p -91.97 -10.55 38.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 108.323 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.649 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -99.99 164.84 11.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.912 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 70.09 60.47 0.25 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -84.22 151.4 24.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -91.76 1.86 56.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 111.089 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.6 tpt -52.46 -19.66 2.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.541 1.151 . . . . 0.0 110.921 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.515 ' HB3' HD11 ' A' ' 35' ' ' LEU . 4.3 m120 -90.05 -174.98 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 109.248 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 2.5 mtt -84.99 152.87 23.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 67.7 mmm -53.24 -35.19 59.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 110.981 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -45.17 -35.01 2.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.442 ' CG ' ' N ' ' A' ' 57' ' ' ALA . 4.3 pt-20 -45.03 -43.09 9.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.442 ' N ' ' CG ' ' A' ' 56' ' ' GLU . . . -65.06 -50.83 64.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' ALA . 4.8 m-85 -54.37 -39.79 67.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.27 -54.59 8.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.425 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.0 OUTLIER -49.48 -54.39 18.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.629 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 16.4 m -62.29 -35.09 77.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.973 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -64.15 -53.23 52.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.785 ' NH2' HG21 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -80.96 9.64 6.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.425 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 18.8 t-160 -77.78 -47.39 19.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.6 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.09 -61.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.587 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -95.08 -153.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.587 ' H ' HG12 ' A' ' 66' ' ' VAL . 1.8 p30 -134.96 136.67 42.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.973 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -143.73 140.07 29.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -135.06 130.06 35.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.68 ' N ' HD12 ' A' ' 69' ' ' LEU . 8.4 m80 -144.01 139.96 29.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.601 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.795 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.96 129.92 51.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.99 139.65 27.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.23 5.39 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.85 138.62 27.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 0.751 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 48.7 t80 -68.7 -6.67 27.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.146 . . . . 0.0 111.013 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 9.6 mt-30 -99.61 -15.36 18.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.6 tt -45.14 -61.98 1.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 33.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.566 1.166 . . . . 0.0 110.941 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 48.02 52.72 12.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -115.22 119.45 36.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.095 . . . . 0.0 109.343 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 81' ' ' VAL . 24.6 m -117.3 111.56 35.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.29 119.4 30.02 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tt -115.17 110.45 19.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.189 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.611 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -124.34 120.0 30.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.811 ' OD1' HG13 ' A' ' 101' ' ' VAL . 0.2 OUTLIER -115.01 114.88 25.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.241 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.03 119.98 4.82 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.469 1.106 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -118.07 118.27 31.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 31.4 t70 -147.55 142.11 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.401 1.063 . . . . 0.0 109.334 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.1 tpp180 -155.97 155.04 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -155.08 167.91 28.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.88 -28.95 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -57.46 -28.6 63.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -90.22 143.29 26.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 34.4 m -110.84 -24.65 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.643 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 2.2 mmtt -76.32 -24.89 54.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.711 ' CG ' ' O ' ' A' ' 96' ' ' PHE . 18.4 p90 34.07 79.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -91.15 157.21 24.81 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 111.059 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -6.92 18.65 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.461 1.769 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 53.45 71.12 0.75 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 100' ' ' ALA . . . . . 0.612 ' HB3' HG22 ' A' ' 102' ' ' ILE . . . -123.83 169.37 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.811 HG13 ' OD1' ' A' ' 85' ' ' ASN . 0.3 OUTLIER -45.15 -35.32 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.612 HG22 ' HB3' ' A' ' 100' ' ' ALA . 7.3 tt -45.32 -38.21 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.94 -48.54 70.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.589 ' O ' HG22 ' A' ' 107' ' ' ILE . 1.2 tm-20 -50.42 -48.04 56.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.468 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.6 OUTLIER -56.69 -35.06 68.03 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 0.0 111.045 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.457 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -38.41 -31.34 0.05 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.481 1.113 . . . . 0.0 109.345 -179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.589 HG22 ' O ' ' A' ' 104' ' ' GLU . 3.2 tt -39.61 -30.08 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.474 HG23 HG23 ' A' ' 107' ' ' ILE . 71.4 p -136.05 -45.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 110.445 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.468 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 11.4 t0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.633 1.208 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.542 0.21 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.95 110.03 5.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.968 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -142.42 138.64 31.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.262 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.962 ' CG2' HD23 ' A' ' 35' ' ' LEU . 9.0 p -118.47 110.87 31.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -120.21 126.95 51.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.3 tp -144.49 120.68 4.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.518 ' O ' HG13 ' A' ' 7' ' ' VAL . 8.6 p -138.91 113.13 7.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.427 1.079 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -132.08 117.73 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.17 126.56 54.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.455 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 62.41 49.88 69.94 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.493 1.12 . . . . 0.0 111.055 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.3 OUTLIER 34.09 60.0 0.57 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 0.718 . . . . 0.0 110.261 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.48 128.35 49.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.616 1.197 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -149.52 153.04 36.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.65 44.86 0.44 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -144.06 -179.98 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 110.064 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.438 ' C ' ' N ' ' A' ' 18' ' ' LYS . 4.6 tttp -70.18 -6.87 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 109.244 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.421 ' HA ' ' O ' ' A' ' 37' ' ' GLU . 6.7 m -40.79 -28.32 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 110.073 179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 16' ' ' LYS . 41.3 mttt -50.69 -23.45 2.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -79.11 -167.96 34.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 179.916 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.727 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -96.52 170.7 9.03 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.89 -33.58 75.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.654 HD12 ' HB2' ' A' ' 46' ' ' CYS . 10.0 mt -81.71 -59.75 2.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -149.15 175.38 11.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.331 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -98.94 118.98 6.34 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.83 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.335 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 90.4 m -116.93 162.87 17.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 110.386 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -139.21 126.67 21.64 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.443 ' O ' HD21 ' A' ' 39' ' ' LEU . . . -164.42 143.63 8.71 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -15.0 33.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 0.761 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.406 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 10.9 t80 -79.82 -0.11 33.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.943 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.434 ' HB2' HD21 ' A' ' 39' ' ' LEU . 1.9 m80 -92.1 176.19 6.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.561 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.45 ' HB1' ' ND1' ' A' ' 60' ' ' HIS . . . -106.59 132.14 52.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.481 ' HB2' HH21 ' A' ' 63' ' ' ARG . 0.7 OUTLIER -104.03 150.83 23.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.584 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 10.0 m-85 -122.29 171.99 8.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.546 1.153 . . . . 0.0 110.968 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -51.32 -22.11 2.63 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 179.959 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 35' ' ' LEU . . . -82.34 13.03 42.27 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.421 ' O ' ' HA ' ' A' ' 17' ' ' SER . 7.2 pt-20 39.49 51.51 2.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 0.0 110.32 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 36' ' ' GLY . 41.7 m-20 -139.43 170.41 15.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.443 HD21 ' O ' ' A' ' 28' ' ' GLY . 0.6 OUTLIER -115.48 117.94 31.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.236 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.712 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.04 20.67 18.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 111.038 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.67 -0.13 18.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -96.93 -55.67 2.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.08 . . . . 0.0 108.253 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.509 ' O ' HD12 ' A' ' 45' ' ' ILE . 4.2 p -110.02 -51.94 2.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.438 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 57.79 15.85 3.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.537 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.1 mp -103.51 -62.22 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.654 ' HB2' HD12 ' A' ' 22' ' ' LEU . 13.8 p -91.46 -10.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.727 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.01 164.88 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.712 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.78 65.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.4 134.23 34.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -77.38 1.07 20.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 111.004 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 17.0 ptm -54.32 -23.78 16.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.658 ' ND2' HD11 ' A' ' 35' ' ' LEU . 4.3 m-80 -92.38 -176.61 4.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.454 1.096 . . . . 0.0 109.261 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.408 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.33 166.55 16.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.5 tmm? -65.0 -48.62 73.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -48.16 -38.17 17.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.619 ' HB3' HD12 ' A' ' 35' ' ' LEU . 5.4 mm-40 -45.16 -53.88 7.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.562 1.164 . . . . 0.0 110.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.584 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -35.03 79.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -62.21 -35.68 79.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.563 1.165 . . . . 0.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.46 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 41.3 tptt -45.99 -38.48 7.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.45 ' ND1' ' HB1' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -59.06 -54.17 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.2 m -61.89 -34.99 77.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.403 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.475 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -63.37 -55.07 27.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.481 HH21 ' HB2' ' A' ' 33' ' ' ASP . 0.4 OUTLIER -77.56 9.39 3.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -78.59 -55.24 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.597 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -114.67 -54.15 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.431 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.8 m -94.92 -160.47 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -135.08 130.04 34.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.475 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 2.5 tm-20 -144.98 140.05 27.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 110.317 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.855 ' O ' HD22 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.04 130.07 35.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.117 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.5 t-80 -144.96 140.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.632 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.453 HG23 ' O ' ' A' ' 4' ' ' VAL . 59.3 mt -135.1 129.99 51.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 72' ' ' ASP . . . . . 0.706 ' O ' HG12 ' A' ' 4' ' ' VAL . 0.9 OUTLIER -145.02 139.82 27.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 109.335 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.0 129.93 5.29 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -144.92 140.03 28.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -61.76 -14.26 30.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 -97.04 -14.65 21.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.572 HD23 ' O ' ' A' ' 77' ' ' LEU . 5.0 tt -46.16 -45.87 16.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 78' ' ' GLY . . . . . 0.461 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 138.1 -9.65 3.58 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.051 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 79' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 12.6 mmt180 81.35 52.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -114.99 120.01 38.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.593 ' O ' HD23 ' A' ' 82' ' ' LEU . 1.2 t -115.08 109.96 30.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 109.333 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.593 HD23 ' O ' ' A' ' 81' ' ' VAL . 51.0 mt -125.01 120.01 30.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.245 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -115.01 110.18 19.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 7' ' ' VAL . 20.6 tptm -124.93 119.92 30.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.263 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -115.11 119.38 36.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.434 1.084 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.02 119.61 4.7 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -121.22 113.55 20.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 0.751 . . . . 0.0 110.348 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.24 139.55 22.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.663 ' C ' HD22 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -139.05 120.39 14.87 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 110.329 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.663 HD22 ' C ' ' A' ' 89' ' ' ARG . 3.3 mm? -131.92 169.56 16.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -24.56 63.61 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -72.78 -19.72 61.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.157 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 87.1 m-85 -114.59 144.13 43.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.461 ' O ' ' CE1' ' A' ' 96' ' ' PHE . 15.6 m -103.18 -34.16 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.545 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.05 -26.03 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.545 ' CG ' ' O ' ' A' ' 95' ' ' LYS . 15.1 p90 40.37 62.18 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 68.38 172.47 7.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -40.8 0.77 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.553 1.817 . . . . 0.0 110.943 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 127.2 -84.18 0.34 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -119.56 173.15 7.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 0.745 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 94.0 t -61.4 -48.77 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 14.1 pt -46.02 -35.09 2.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 109.221 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 50.8 mmtt -64.88 -54.99 22.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -35.14 2.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.473 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.2 OUTLIER -47.31 -38.45 12.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -39.78 -31.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.795 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -42.65 -28.46 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.412 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.0 OUTLIER -136.51 -57.26 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.379 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.473 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.448 0.166 . . . . 0.0 111.048 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.1 p -140.44 131.26 25.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.453 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 1.5 pm0 -145.0 131.95 20.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 72' ' ' ASP . 8.1 p -115.75 126.06 73.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.592 1.182 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -140.2 138.32 35.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.351 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.595 ' HB ' HD23 ' A' ' 35' ' ' LEU . 4.2 tp -137.66 135.08 46.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 4.8 p -143.83 119.73 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.6 t -136.98 110.09 8.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.5 111.49 20.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.916 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.18 8.25 33.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 35.3 ttt-85 49.92 59.11 4.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 0.763 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -109.49 154.99 21.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.08 155.38 43.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.03 61.75 0.03 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 52.9 p -147.86 -179.92 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 0.725 . . . . 0.0 110.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -83.49 16.01 2.8 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.1 p -82.24 12.18 4.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.987 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -83.62 -27.88 28.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.386 1.054 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' O ' ' A' ' 39' ' ' LEU . . . -77.8 -148.83 3.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.471 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 1.3 m -88.52 172.09 9.59 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -75.6 -31.62 59.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.459 HD13 ' HA ' ' A' ' 22' ' ' LEU . 2.0 mm? -84.72 -59.75 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.6 p -115.4 172.8 6.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.347 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -140.64 78.71 0.29 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.44 1.088 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -43.12 4.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.582 0.813 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.635 HG22 ' H ' ' A' ' 27' ' ' TRP . 30.5 m -90.11 178.69 6.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.455 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.635 ' H ' HG22 ' A' ' 26' ' ' THR . 7.0 p-90 -145.0 165.63 27.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 108.026 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 167.94 83.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.9 p30 -77.05 -3.23 38.08 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 0.762 . . . . 0.0 109.368 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 94.8 m-85 -58.98 -25.28 63.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.71 ' CG ' ' CG ' ' A' ' 41' ' ' PHE . 0.1 OUTLIER -110.34 -179.86 3.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -103.27 170.3 8.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 44.0 p-10 -117.29 159.71 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.446 ' O ' ' N ' ' A' ' 37' ' ' GLU . 22.8 m-85 -90.9 177.02 6.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.971 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.595 HD23 ' HB ' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -51.36 -23.36 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.217 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -86.14 14.73 52.65 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.537 ' OE1' HD12 ' A' ' 82' ' ' LEU . 10.4 pt-20 40.04 66.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.776 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -144.71 145.6 31.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.44 HD11 ' HB3' ' A' ' 41' ' ' PHE . 1.4 tm? -105.91 121.22 43.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.756 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 14.7 p90 -104.6 -15.72 15.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 111.024 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.71 ' CG ' ' CG ' ' A' ' 31' ' ' HIS . 52.7 t80 -59.6 -14.38 13.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 110.973 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -68.05 -59.67 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 108.328 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.449 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 92.5 m -110.14 -60.1 1.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 108.307 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.515 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 76.37 14.95 2.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.446 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.7 mp -103.68 -62.41 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.446 ' N ' HG22 ' A' ' 45' ' ' ILE . 28.1 p -94.83 -10.59 30.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 108.354 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.471 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.99 169.27 9.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.756 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 68.63 64.19 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.424 1.077 . . . . 0.0 109.324 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.02 145.24 28.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -77.46 -13.86 59.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.33 -21.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.093 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.414 ' HB3' ' CD ' ' A' ' 56' ' ' GLU . 5.7 m120 -87.29 173.66 9.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 2.4 ttm -85.03 158.45 20.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.926 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 55' ' ' ASP . 5.1 ptt? -64.65 -42.55 95.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.421 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.0 OUTLIER -45.29 -35.31 3.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 109.368 179.945 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.453 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 6.3 mt-10 -45.36 -46.88 13.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -65.0 -44.99 87.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.251 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -47.42 -41.13 19.53 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 111.011 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.505 ' HE3' HG21 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.27 -45.28 11.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.371 1.045 . . . . 0.0 109.275 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.465 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 8.2 t60 -54.62 -54.71 37.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.412 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 24.2 m -64.78 -35.4 80.96 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.438 1.086 . . . . 0.0 110.35 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.761 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -61.65 -53.5 55.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -74.88 10.25 1.52 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.436 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.0 t60 -74.91 -61.44 1.88 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.577 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.69 -53.94 2.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.743 HG13 ' N ' ' A' ' 67' ' ' ASP . 0.4 OUTLIER -95.27 -161.49 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.743 ' N ' HG13 ' A' ' 66' ' ' VAL . 3.1 p-10 -136.57 137.47 40.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.761 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 52.5 mm-40 -144.83 139.99 28.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.362 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.823 ' O ' HD13 ' A' ' 107' ' ' ILE . 2.1 pt? -134.93 129.95 35.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -145.0 140.08 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.608 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.724 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -135.17 130.38 51.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 72' ' ' ASP . . . . . 0.68 ' O ' HG12 ' A' ' 4' ' ' VAL . 13.7 m-20 -144.86 139.94 28.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 132.36 6.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.519 1.137 . . . . 0.0 110.985 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.44 ' HB2' HD13 ' A' ' 77' ' ' LEU . 1.7 t30 -143.58 137.96 28.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.743 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.9 p90 -61.4 -12.42 14.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.949 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -107.09 -8.34 16.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.44 HD13 ' HB2' ' A' ' 74' ' ' ASN . 3.1 tp -54.42 -43.39 71.49 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 148.79 -19.16 1.26 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 79' ' ' ARG . . . . . 0.524 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 2.4 ttt-85 86.56 52.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -120.48 119.98 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.453 ' HA ' ' O ' ' A' ' 3' ' ' GLU . 2.4 p -115.03 110.01 30.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.25 -179.901 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.537 HD12 ' OE1' ' A' ' 37' ' ' GLU . 4.5 mm? -119.19 119.99 35.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 62.6 tp -115.05 110.12 19.09 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.219 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -124.28 119.98 30.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.503 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -114.98 110.0 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -119.38 119.62 4.35 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.484 1.115 . . . . 0.0 110.949 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -116.78 116.87 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 110.327 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -150.71 117.62 5.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.238 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -139.29 134.78 33.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -119.25 158.62 25.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.244 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.38 -8.54 54.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.355 179.914 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -80.56 4.52 18.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 111.055 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.6 m-30 -110.67 142.84 42.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 111.038 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 80.6 t -93.33 -30.64 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.33 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 58.87 56.54 4.03 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 110.965 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -135.03 117.24 1.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.588 1.18 . . . . 0.0 111.053 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 160.11 40.66 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -125.9 95.99 0.47 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -91.65 175.09 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.758 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.503 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 10.3 m -53.66 -41.17 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.494 ' CG2' ' N ' ' A' ' 103' ' ' LYS . 1.2 tp -64.69 -51.72 63.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.494 ' N ' ' CG2' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -60.35 -45.94 91.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.862 ' O ' HG22 ' A' ' 107' ' ' ILE . 14.2 tt0 -51.51 -37.07 47.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -65.0 -35.04 79.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 110.956 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.444 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -36.85 -35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.862 HG22 ' O ' ' A' ' 104' ' ' GLU . 1.1 tp -39.7 -34.41 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 76.8 p -136.07 -45.25 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.4 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.539 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.0 mtp . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.514 0.197 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' SER . . . . . 0.403 ' O ' ' CA ' ' A' ' 73' ' ' GLY . 0.0 OUTLIER -127.31 116.56 20.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.938 -179.948 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.488 ' O ' HG23 ' A' ' 81' ' ' VAL . 4.1 pt-20 -144.87 127.65 16.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.9 p -114.96 123.02 70.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.85 ' OD1' HD13 ' A' ' 71' ' ' ILE . 1.8 m-80 -129.22 119.35 23.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.674 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -133.78 136.77 53.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.447 ' O ' HG13 ' A' ' 7' ' ' VAL . 9.0 p -143.69 118.51 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.637 ' CG2' ' HZ1' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -129.74 123.04 56.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -136.87 118.6 15.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.432 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 100.43 22.1 11.99 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.145 . . . . 0.0 110.989 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.432 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 35.87 59.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 0.74 . . . . 0.0 110.285 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.672 ' N ' HH21 ' A' ' 63' ' ' ARG . 0.0 OUTLIER -123.86 154.37 39.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB2' ' CE ' ' A' ' 18' ' ' LYS . . . -111.04 145.21 38.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.394 1.059 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.13 24.13 0.46 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.102 . . . . 0.0 110.959 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.9 t -151.07 161.88 41.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.004 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -71.88 -4.22 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 95.1 p -47.06 -34.63 6.0 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.584 ' CE ' ' HB2' ' A' ' 13' ' ' ALA . 4.1 mmtt -53.93 -23.8 14.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.613 ' HA2' HG22 ' A' ' 26' ' ' THR . . . -68.28 -116.49 0.02 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.8 m -135.35 162.57 32.23 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.54 -57.19 13.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.435 HD22 ' HA ' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.76 -59.76 4.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 109.394 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -142.58 170.34 15.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.8 96.11 0.19 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.87 -6.19 15.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 0.785 . . . . 0.0 109.354 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.687 HG21 ' SG ' ' A' ' 42' ' ' CYS . 9.2 t -105.94 -179.98 4.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.385 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -151.22 154.17 36.33 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.44 ' O ' ' NZ ' ' A' ' 18' ' ' LYS . . . 173.4 124.69 0.8 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.555 1.159 . . . . 0.0 110.964 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HA ' ' NZ ' ' A' ' 18' ' ' LYS . 18.4 t0 -94.99 -7.78 38.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 0.816 . . . . 0.0 109.366 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 72.6 m-85 -79.31 0.03 30.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.567 ' CB ' HD11 ' A' ' 39' ' ' LEU . 3.0 m-70 -108.85 170.72 7.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.604 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -123.67 127.32 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.413 ' OD1' ' N ' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -99.43 165.23 11.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.14 . . . . 0.0 109.316 179.914 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.481 ' HB3' ' CA ' ' A' ' 56' ' ' GLU . 2.5 m-85 -124.44 179.43 4.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.755 HD23 ' HD3' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -56.1 -17.05 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.043 . . . . 0.0 109.355 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -76.12 4.67 46.2 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.486 1.116 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 44.76 53.76 7.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.548 0.793 . . . . 0.0 110.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -150.03 173.91 13.32 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.654 HD13 ' H ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -137.84 118.81 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.728 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -104.48 19.97 19.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.984 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.654 ' H ' HD13 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -108.39 -0.19 20.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.687 ' SG ' HG21 ' A' ' 26' ' ' THR . 0.0 OUTLIER -103.05 -59.92 1.63 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.412 ' C ' ' CG ' ' A' ' 44' ' ' ASP . 1.2 m -105.81 -53.58 2.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.323 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.412 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 62.53 15.03 7.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 11.1 mm -104.02 -61.27 2.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.47 1.107 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 20.3 p -90.68 -10.7 42.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.1 169.76 8.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.728 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 77.75 64.97 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 21.3 mm-40 -84.03 140.78 31.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 110.254 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -78.09 -8.2 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.597 1.185 . . . . 0.0 110.984 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -71.12 -5.58 32.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.7 m120 -100.45 170.77 8.17 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.492 ' O ' ' HB2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.08 160.01 20.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.074 . . . . 0.0 111.017 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -35.16 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -44.98 -35.76 3.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.492 ' HB2' ' O ' ' A' ' 53' ' ' MET . 1.3 mp0 -44.94 -54.88 6.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.24 -52.65 57.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.41 -47.31 13.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.401 1.063 . . . . 0.0 110.936 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.755 ' HD3' HD23 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -45.25 -48.27 12.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.478 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -47.49 -55.07 9.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.586 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.478 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.7 m -54.59 -35.37 63.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.46 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.537 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -75.38 -47.45 27.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.672 HH21 ' N ' ' A' ' 12' ' ' GLU . 7.0 ttt180 -73.41 8.24 1.87 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.133 . . . . 0.0 110.31 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.441 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.4 t60 -80.02 -54.41 5.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.581 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 65' ' ' ASN . . . . . 0.658 ' OD1' HG13 ' A' ' 66' ' ' VAL . 1.3 p30 -115.02 -53.94 2.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.658 HG13 ' OD1' ' A' ' 65' ' ' ASN . 20.6 m -94.93 -158.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -135.14 139.94 45.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.771 ' C ' HD13 ' A' ' 69' ' ' LEU . 13.9 mt-10 -138.83 140.01 38.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.808 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.05 130.01 34.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 46.7 m-70 -144.95 140.03 27.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 109.591 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.85 HD13 ' OD1' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -134.98 129.97 51.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 72' ' ' ASP . . . . . 0.721 ' N ' HD12 ' A' ' 71' ' ' ILE . 6.0 t70 -144.99 139.97 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 73' ' ' GLY . . . . . 0.403 ' CA ' ' O ' ' A' ' 2' ' ' SER . . . -134.97 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -145.01 139.85 27.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.638 0.846 . . . . 0.0 109.241 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -73.09 -3.0 23.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -109.64 -15.03 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.371 1.045 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.5 tp -45.02 -64.86 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 150.62 34.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 47.83 53.03 11.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.763 . . . . 0.0 110.371 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -115.56 113.63 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.587 ' C ' HD22 ' A' ' 82' ' ' LEU . 2.7 p -124.92 111.16 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.736 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.4 OUTLIER -125.02 119.86 29.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 22.1 tp -115.49 112.03 21.64 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.449 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.9 OUTLIER -124.56 120.02 30.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.5 p-10 -115.05 120.0 38.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.248 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.9 119.56 4.69 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.52 1.138 . . . . 0.0 111.042 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 87' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' A' ' 99' ' ' GLY . 7.3 mt-10 -121.89 119.96 33.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.399 0.705 . . . . 0.0 110.306 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -120.11 116.32 25.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.54 ' NH2' ' CD1' ' A' ' 93' ' ' TYR . 3.0 mmp_? -135.96 141.81 44.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.246 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.4 mt -143.01 159.47 42.18 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.408 1.068 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.84 -25.02 2.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -66.72 -29.18 69.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.982 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 93' ' ' TYR . . . . . 0.54 ' CD1' ' NH2' ' A' ' 89' ' ' ARG . 2.1 m-85 -84.81 126.85 33.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.563 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 30.9 m -103.89 -1.24 9.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.559 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -83.96 -25.5 30.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.563 ' CE2' ' O ' ' A' ' 94' ' ' VAL . 14.1 p90 40.3 46.25 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.117 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 97' ' ' GLY . . . . . 0.444 ' O ' ' NH1' ' A' ' 89' ' ' ARG . . . -108.33 102.72 1.76 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.454 1.096 . . . . 0.0 111.038 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 104.08 1.84 Allowed 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.531 1.806 . . . . 0.0 111.008 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 99' ' ' GLY . . . . . 0.491 ' O ' ' CG ' ' A' ' 87' ' ' GLU . . . -43.86 100.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.461 1.1 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.75 167.62 11.0 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.456 0.739 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.48 ' O ' ' HB3' ' A' ' 104' ' ' GLU . 16.2 m -45.28 -36.87 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 1.7 mm -47.19 -39.47 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.324 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.03 -38.06 64.77 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.48 ' HB3' ' O ' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -63.2 -49.76 72.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.621 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -45.42 -35.0 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 111.002 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.536 ' O ' ' C ' ' A' ' 107' ' ' ILE . 5.9 mttt -57.35 -14.99 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.672 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -30.12 -39.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.291 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 106' ' ' LYS . 13.6 t -175.86 -35.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 110.399 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.565 0.221 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.9 m -115.72 127.41 55.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.026 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.81 ' HG2' HG23 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -144.96 131.08 19.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 82' ' ' LEU . 0.8 OUTLIER -128.8 114.45 33.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.9 p30 -143.05 123.18 13.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.615 ' CG1' HD23 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -145.08 123.97 5.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 1.032 HG23 HD22 ' A' ' 69' ' ' LEU . 9.8 p -115.34 133.05 62.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.835 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 58.5 t -123.93 111.02 27.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -114.96 110.14 19.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.498 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 86.92 53.6 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.446 1.091 . . . . 0.0 111.042 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 29.91 52.89 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 0.776 . . . . 0.0 110.328 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -84.01 124.67 31.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.37 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -144.48 138.48 27.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -171.64 35.05 0.15 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.565 1.166 . . . . 0.0 111.019 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.2 p -124.89 179.89 4.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.757 . . . . 0.0 110.008 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -75.23 -2.7 29.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.1 p -47.65 -29.82 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.584 ' HD3' ' CD1' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -56.86 -17.46 9.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.409 ' HA3' ' HA2' ' A' ' 24' ' ' GLY . . . -101.13 -164.28 27.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.46 1.1 . . . . 0.0 111.024 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.552 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -90.86 171.44 9.31 Favored 'General case' 0 C--N 1.324 -0.521 0 N-CA-C 108.361 -0.978 . . . . 0.0 108.361 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.576 ' HB2' ' OD1' ' A' ' 38' ' ' ASP . . . -68.28 -43.81 76.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.456 1.097 . . . . 0.0 109.27 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.9 mp -69.91 -59.89 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 74.0 m -134.82 157.24 47.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.241 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' GLY . . . . . 0.409 ' HA2' ' HA3' ' A' ' 19' ' ' GLY . . . -129.37 84.43 0.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.459 1.099 . . . . 0.0 110.965 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -21.46 12.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 0.0 109.297 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.446 HG22 ' N ' ' A' ' 27' ' ' TRP . 88.0 m -92.74 169.05 10.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.584 ' CD1' ' HD3' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -146.18 113.75 6.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 0.0 107.958 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.402 ' HA3' ' ND1' ' A' ' 31' ' ' HIS . . . -130.69 123.18 3.8 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.045 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -97.99 -35.36 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -74.05 -1.06 18.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.503 ' HB2' HD21 ' A' ' 39' ' ' LEU . 27.6 m170 -90.01 172.34 8.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 109.587 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.644 ' HA ' ' CE1' ' A' ' 60' ' ' HIS . . . -95.67 150.24 20.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.446 ' HA ' HD12 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -102.15 162.28 13.03 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.871 ' CE1' ' HB2' ' A' ' 57' ' ' ALA . 1.1 t80 -123.37 147.52 46.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.615 HD23 ' CG1' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -50.23 -24.42 2.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.464 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.75 36.52 3.44 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.464 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.8 pm0 33.23 57.3 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 0.757 . . . . 0.0 110.274 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.576 ' OD1' ' HB2' ' A' ' 21' ' ' ALA . 11.4 t70 -149.99 158.5 44.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.503 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.0 OUTLIER -109.37 117.9 35.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.74 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -104.92 3.96 31.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 111.04 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -109.86 -0.17 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.418 1.074 . . . . 0.0 111.032 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.5 p -78.97 -58.33 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.297 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.447 ' O ' HD12 ' A' ' 45' ' ' ILE . 30.3 p -110.12 -45.33 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 108.282 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.423 ' N ' ' SG ' ' A' ' 43' ' ' CYS . 22.8 t70 59.35 15.32 4.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.589 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.98 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.589 ' N ' HG22 ' A' ' 45' ' ' ILE . 22.6 p -97.91 -10.2 24.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.31 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.645 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 170.03 8.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.74 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 80.01 64.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.342 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -84.08 150.64 25.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.388 1.055 . . . . 0.0 110.332 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 0.8 15.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 7.3 mtp -52.15 -34.86 46.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.415 1.072 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -106.81 -177.66 3.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.467 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 3.6 ttm -100.67 170.03 8.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 111.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.0 mpp? -65.01 -43.37 92.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.555 ' HA ' ' CD2' ' A' ' 58' ' ' PHE . 9.9 m-20 -45.15 -40.2 6.84 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.506 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 0.9 OUTLIER -45.0 -51.01 10.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.871 ' HB2' ' CE1' ' A' ' 34' ' ' PHE . . . -64.99 -51.02 64.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.555 ' CD2' ' HA ' ' A' ' 55' ' ' ASP . 10.8 m-30 -45.11 -39.26 5.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.589 ' HZ1' HD11 ' A' ' 6' ' ' ILE . 5.2 tmtt? -45.0 -35.05 2.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.644 ' CE1' ' HA ' ' A' ' 32' ' ' ALA . 81.9 t60 -64.91 -48.03 75.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.635 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.1 m -45.18 -36.47 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.442 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.706 ' HB3' ' HB3' ' A' ' 68' ' ' GLU . . . -84.27 -47.97 10.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.835 ' CZ ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -65.66 -4.04 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.356 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.537 ' ND1' ' CE1' ' A' ' 60' ' ' HIS . 0.3 OUTLIER -75.09 -55.27 5.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.659 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -115.11 -49.12 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.563 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.3 t -94.92 -153.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.563 ' H ' HG12 ' A' ' 66' ' ' VAL . 35.1 t70 -137.57 134.51 35.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.706 ' HB3' ' HB3' ' A' ' 62' ' ' ALA . 0.7 OUTLIER -144.81 140.0 28.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 1.032 HD22 HG23 ' A' ' 7' ' ' VAL . 0.0 OUTLIER -134.97 130.0 35.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.407 ' ND1' HG12 ' A' ' 107' ' ' ILE . 3.6 t60 -140.83 140.0 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.564 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.418 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.94 130.01 51.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -145.01 139.98 27.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.01 5.31 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.46 1.1 . . . . 0.0 110.955 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -145.02 132.66 20.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 2.8 p90 -69.2 -5.28 21.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -110.56 -11.06 14.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 110.23 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.9 tp -50.0 -65.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 166.15 28.09 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 5.1 mmm-85 47.9 53.09 11.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.589 0.817 . . . . 0.0 110.302 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -116.82 119.08 34.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.81 HG23 ' HG2' ' A' ' 3' ' ' GLU . 11.3 p -118.26 110.06 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.791 HD22 ' C ' ' A' ' 81' ' ' VAL . 2.3 mm? -121.47 120.03 33.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.79 109.93 18.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -124.96 120.03 30.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.409 ' O ' ' CG ' ' A' ' 85' ' ' ASN . 7.9 p-10 -115.04 112.03 22.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.85 119.95 4.51 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.0 118.04 26.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 0.788 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -136.41 116.35 13.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.19 152.74 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mp -135.83 157.25 47.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.95 -25.87 65.54 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.127 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.79 -10.27 35.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -98.21 144.52 27.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.967 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 7.7 p -104.68 -16.28 7.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.211 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.523 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -96.63 -41.22 8.63 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.565 1.166 . . . . 0.0 109.289 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.4 p90 36.36 53.2 0.98 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.145 . . . . 0.0 110.961 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -92.23 112.31 4.19 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.485 1.115 . . . . 0.0 111.005 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 108.3 2.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.503 1.791 . . . . 0.0 110.969 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -47.6 96.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.57 1.169 . . . . 0.0 111.008 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -86.66 153.5 21.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 0.728 . . . . 0.0 109.337 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 11.1 m -49.14 -38.48 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.401 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.8 OUTLIER -64.9 -52.06 58.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 109.373 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.496 ' O ' ' CG ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -45.34 -51.37 11.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -46.87 -52.62 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -45.04 -35.1 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.974 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -48.03 -24.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.517 1.136 . . . . 0.0 109.277 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 106' ' ' LYS . 9.1 tp -38.44 -38.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 6.9 t -138.34 -45.89 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.415 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.1 ttm . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.455 0.169 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.9 p -116.77 116.8 28.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -136.0 136.41 40.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.585 HG23 HD23 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.04 121.41 67.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.776 ' C ' HD12 ' A' ' 6' ' ' ILE . 11.4 p30 -144.23 125.61 14.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.961 HD13 HD23 ' A' ' 35' ' ' LEU . 4.6 mp -141.21 118.1 7.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 7.3 p -118.36 129.93 73.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.446 HG23 ' HB3' ' A' ' 63' ' ' ARG . 1.5 m -136.46 110.28 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -123.38 114.56 20.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 71.56 53.03 10.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 110.997 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.796 ' HA ' HH21 ' A' ' 63' ' ' ARG . 17.8 ttp-105 39.46 59.92 1.68 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.46 ' OE2' ' N ' ' A' ' 87' ' ' GLU . 12.6 tt0 -84.02 128.59 34.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.312 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.43 171.24 9.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.47 54.35 0.24 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.387 1.054 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -154.15 179.93 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 0.784 . . . . 0.0 110.007 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -82.49 11.6 5.47 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.693 ' O ' HD13 ' A' ' 39' ' ' LEU . 39.0 p -80.43 -11.41 59.69 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.986 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.651 ' HZ2' ' HA ' ' A' ' 29' ' ' ASP . 8.5 mmmt -69.96 -49.83 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.145 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.44 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -72.84 -152.97 1.96 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 88.0 m -94.88 170.55 9.35 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.434 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -67.93 -49.31 62.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 22' ' ' LEU . 0.3 OUTLIER -51.89 -59.53 4.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 31.7 p -141.07 138.79 33.84 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.7 75.89 1.43 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.92 -25.01 10.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.502 0.766 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.44 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 40.9 m -90.0 166.54 13.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.438 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -150.47 144.17 25.22 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.983 -1.118 . . . . 0.0 107.983 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.877 ' O ' HD21 ' A' ' 39' ' ' LEU . . . 178.32 94.67 0.09 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.611 1.195 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.651 ' HA ' ' HZ2' ' A' ' 18' ' ' LYS . 6.6 p-10 -72.4 -27.29 62.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.767 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 42.8 m-85 -58.97 -16.98 20.65 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.974 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.476 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 0.8 OUTLIER -96.83 176.41 5.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.627 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.573 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -105.05 146.93 28.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.45 140.5 35.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 40' ' ' PHE . 5.8 m-85 -97.59 -179.95 4.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.908 -179.912 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.961 HD23 HD13 ' A' ' 6' ' ' ILE . 8.1 mt -69.09 -10.72 59.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -91.81 12.91 68.19 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.4 ' CG ' ' HB3' ' A' ' 17' ' ' SER . 1.4 tt0 44.71 55.8 5.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 0.716 . . . . 0.0 110.335 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.434 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 2.6 p30 -149.65 173.83 13.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.877 HD21 ' O ' ' A' ' 28' ' ' GLY . 1.1 mp -122.8 119.33 30.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.168 . . . . 0.0 109.256 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 34' ' ' PHE . 0.5 OUTLIER -105.25 21.51 17.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.987 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.476 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 25.6 t80 -109.79 0.06 18.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -107.33 -55.14 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 108.255 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.433 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -106.15 -58.81 1.87 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 108.328 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.444 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 59.07 15.14 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 17.4 mt -103.89 -62.75 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 40.4 t -90.42 -12.82 36.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 108.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.625 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.01 168.51 9.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.48 65.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -85.24 153.69 22.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -75.95 1.68 14.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.1 mtm -72.05 -3.39 22.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.443 ' HB2' ' OE1' ' A' ' 56' ' ' GLU . 67.2 m-20 -99.38 163.07 12.68 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.405 ' O ' ' CD ' ' A' ' 56' ' ' GLU . 2.4 tpp -100.86 157.69 16.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 38.9 mmt -51.49 -34.95 38.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.03 -34.91 2.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.695 ' HG2' ' N ' ' A' ' 57' ' ' ALA . 0.2 OUTLIER -45.04 -34.96 2.73 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.505 1.128 . . . . 0.0 110.244 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.695 ' N ' ' HG2' ' A' ' 56' ' ' GLU . . . -65.04 -49.46 70.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.418 ' O ' HG22 ' A' ' 61' ' ' THR . 1.2 m-30 -62.31 -35.15 78.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.498 ' HE3' HG22 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.03 -42.81 8.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.573 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.3 OUTLIER -64.85 -54.96 22.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 109.606 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.494 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER -58.86 -34.99 72.22 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.147 . . . . 0.0 110.426 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.607 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -57.9 -54.61 45.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.796 HH21 ' HA ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -89.15 10.0 23.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 3.7 t60 -75.02 -58.81 3.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.646 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.15 -55.85 2.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.478 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.1 m -94.98 -152.99 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.478 ' N ' HG23 ' A' ' 66' ' ' VAL . 6.6 m-20 -139.37 131.96 28.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.607 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.8 tp10 -144.95 140.03 27.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.946 HD12 HG21 ' A' ' 107' ' ' ILE . 1.3 tm? -135.0 131.52 37.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.636 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -144.7 139.98 28.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.619 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 2.3 tt -134.96 130.17 51.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -144.94 139.83 27.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.16 5.36 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -144.89 135.03 24.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.398 0.705 . . . . 0.0 109.296 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.4 t80 -62.45 -11.44 15.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.02 -6.92 23.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.473 ' CD2' ' HB2' ' A' ' 80' ' ' ASN . 5.8 tt -48.68 -64.09 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 147.56 37.41 0.05 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.585 1.178 . . . . 0.0 111.048 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 48.08 52.95 12.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 110.228 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.527 ' OD1' HD21 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.56 117.04 29.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.419 ' O ' HD13 ' A' ' 82' ' ' LEU . 2.0 p -121.85 110.66 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.585 HD23 HG23 ' A' ' 4' ' ' VAL . 2.8 mm? -123.1 119.93 31.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 109.205 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.471 HD12 HD21 ' A' ' 5' ' ' ASN . 0.2 OUTLIER -115.12 109.98 18.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.928 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.403 ' CD ' HG23 ' A' ' 6' ' ' ILE . 4.4 tttt -124.89 119.83 29.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.617 1.198 . . . . 0.0 109.342 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 39.6 t-20 -115.48 118.4 33.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.77 118.42 4.0 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 87' ' ' GLU . . . . . 0.513 ' O ' ' OE1' ' A' ' 87' ' ' GLU . 0.5 OUTLIER -124.96 119.97 30.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 0.719 . . . . 0.0 110.334 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -142.17 150.69 41.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.278 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.539 ' C ' HD23 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -134.73 133.96 40.5 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 110.215 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -149.38 157.51 43.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -33.55 75.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 23.1 t80 -57.84 -28.77 64.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -87.2 138.48 31.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -95.28 -10.77 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.485 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.2 mttt -94.59 -62.79 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.6 p90 33.51 57.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.026 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -162.67 -70.34 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.455 1.097 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 98' ' ' PRO . . . . . 0.407 ' HA ' ' HD3' ' A' ' 103' ' ' LYS . 18.4 Cg_endo -75.03 58.63 4.97 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.584 1.834 . . . . 0.0 111.009 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -110.15 36.98 3.97 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.04 162.62 12.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.1 p -63.77 -35.21 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.416 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -64.62 -41.27 91.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.407 ' HD3' ' HA ' ' A' ' 98' ' ' PRO . 0.0 OUTLIER -65.02 -34.97 79.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 109.301 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -44.96 -35.04 2.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.416 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 3.8 m-85 -45.05 -35.35 2.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 111.031 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 108' ' ' THR . 0.3 OUTLIER -39.54 -41.75 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.581 1.175 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.946 HG21 HD12 ' A' ' 69' ' ' LEU . 1.2 pp -38.24 -31.79 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.219 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 107' ' ' ILE . 4.7 p -155.5 -68.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.369 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 120.44 0.162 . . . . 0.0 111.058 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.01 139.9 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.731 ' H ' HG12 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -135.37 120.92 19.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.29 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.56 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.3 p -130.42 122.03 52.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.368 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.06 110.8 5.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.577 1.173 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.917 HD11 ' HB2' ' A' ' 82' ' ' LEU . 4.3 mp -135.2 114.53 16.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.913 HG11 ' HB3' ' A' ' 69' ' ' LEU . 22.6 t -143.48 139.05 26.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.1 t -116.26 128.24 73.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 35.6 m-20 -118.23 113.66 21.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.084 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.93 32.74 48.37 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.531 1.145 . . . . 0.0 110.963 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.8 mtm180 41.84 58.46 2.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 0.806 . . . . 0.0 110.263 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.93 132.0 56.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.608 1.193 . . . . 0.0 110.296 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.423 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -140.59 149.4 42.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -150.9 49.16 0.55 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.463 1.102 . . . . 0.0 111.062 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 44.7 p -155.88 -179.94 8.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.586 0.815 . . . . 0.0 110.01 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.37 9.89 8.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.7 p -58.43 -15.59 11.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.811 ' HA ' HD11 ' A' ' 39' ' ' LEU . 21.9 mmtm -76.47 -0.7 23.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.433 ' CA ' ' HA2' ' A' ' 24' ' ' GLY . . . -78.47 -120.75 0.26 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.653 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 0.1 OUTLIER -146.32 165.97 27.71 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.422 ' HA ' ' OD1' ' A' ' 38' ' ' ASP . . . -60.54 -42.99 97.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.416 HD23 ' HA ' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -96.01 -55.51 2.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' CYS . 0.5 OUTLIER -100.19 179.98 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 108.35 179.941 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' GLY . . . . . 0.433 ' HA2' ' CA ' ' A' ' 19' ' ' GLY . . . -172.93 64.3 0.13 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.526 1.141 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.03 -40.28 4.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -92.82 131.43 37.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.445 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -132.38 157.51 44.33 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.496 1.123 . . . . 0.0 108.019 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -176.46 165.64 36.1 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.586 1.179 . . . . 0.0 111.022 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.6 p30 -110.06 -0.07 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 0.775 . . . . 0.0 109.322 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 2.3 p90 -76.11 -18.67 59.05 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.667 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 1.4 p-80 -109.27 160.12 16.4 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.444 1.09 . . . . 0.0 109.54 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.409 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -100.49 135.93 41.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.21 152.87 22.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 109.362 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.599 ' CD2' ' OE2' ' A' ' 56' ' ' GLU . 7.0 m-30 -102.14 179.99 4.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 110.937 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.584 ' O ' HD13 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -61.18 -20.4 62.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' OD1' ' A' ' 38' ' ' ASP . . . -88.36 32.17 4.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.414 ' C ' ' O ' ' A' ' 36' ' ' GLY . 15.3 pt-20 37.41 39.66 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 0.781 . . . . 0.0 110.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.547 ' C ' HD13 ' A' ' 39' ' ' LEU . 51.5 m-20 -149.98 160.19 43.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.845 ' N ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -127.31 138.78 53.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.731 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -105.08 4.99 32.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -78.26 -0.01 27.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 110.958 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.6 p -96.42 -59.97 1.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.512 ' HB3' HG22 ' A' ' 45' ' ' ILE . 78.0 m -110.11 -60.06 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.571 1.169 . . . . 0.0 108.195 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.504 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 74.94 14.92 3.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.526 HG23 ' N ' ' A' ' 46' ' ' CYS . 1.6 tp -104.02 -55.02 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.238 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.526 ' N ' HG23 ' A' ' 45' ' ' ILE . 32.0 p -99.68 -10.04 22.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 108.221 -179.86 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.653 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.82 170.03 8.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.381 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.731 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.41 62.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.233 179.912 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -89.93 146.67 24.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.35 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 15.1 t80 -74.97 0.19 16.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 28.6 ttp -53.57 -30.15 40.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.387 1.055 . . . . 0.0 110.94 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -98.65 179.05 4.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.544 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.89 152.53 22.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 111.038 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 8.8 tmm? -53.35 -34.92 59.44 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.159 . . . . 0.0 110.967 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -45.09 -34.97 2.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.599 ' OE2' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -44.92 -39.35 5.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 1.171 . . . . 0.0 110.334 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.43 ' N ' ' OE2' ' A' ' 56' ' ' GLU . . . -65.04 -52.84 53.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.246 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' ALA . 0.2 OUTLIER -54.01 -38.81 65.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.452 1.095 . . . . 0.0 110.977 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.427 ' NZ ' HG13 ' A' ' 7' ' ' VAL . 2.1 tppt? -48.51 -52.66 21.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.519 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -48.53 -54.94 12.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 0.0 109.59 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.1 m -64.99 -35.05 79.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 110.425 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.894 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -63.29 -52.45 61.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.1 9.99 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -80.31 -50.47 10.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.59 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -60.99 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.355 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.657 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -95.11 -157.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.657 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.8 OUTLIER -135.1 140.06 45.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.24 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.894 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 3.1 mt-10 -144.37 140.04 28.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.268 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.913 ' HB3' HG11 ' A' ' 7' ' ' VAL . 0.4 OUTLIER -135.01 130.45 35.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -144.62 140.06 28.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.518 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.461 HG22 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -135.04 130.22 51.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -144.86 140.04 28.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 73' ' ' GLY . . . . . 0.401 ' C ' ' OD1' ' A' ' 74' ' ' ASN . . . -135.13 130.07 5.32 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 73' ' ' GLY . 0.5 OUTLIER -144.84 139.96 28.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 0.8 . . . . 0.0 109.316 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.441 ' CD1' ' C ' ' A' ' 75' ' ' TYR . 0.1 OUTLIER -70.43 -4.03 20.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 76' ' ' GLN . . . . . 0.424 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 4.0 tp-100 -109.08 -10.74 15.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 0.0 110.282 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.2 tt -45.11 -58.99 2.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 78' ' ' GLY . . . . . 0.555 ' O ' ' ND2' ' A' ' 80' ' ' ASN . . . 149.61 32.63 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.451 1.094 . . . . 0.0 110.907 179.899 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.83 51.54 14.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 0.747 . . . . 0.0 110.31 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.555 ' ND2' ' O ' ' A' ' 78' ' ' GLY . 8.2 m120 -118.61 119.34 34.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.159 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.731 HG12 ' H ' ' A' ' 3' ' ' GLU . 30.8 m -120.27 111.31 31.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.917 ' HB2' HD11 ' A' ' 6' ' ' ILE . 51.2 mt -124.61 120.03 30.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.669 HD13 ' C ' ' A' ' 83' ' ' LEU . 1.4 tm? -115.57 113.27 23.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.77 ' HZ2' HG23 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -124.96 120.02 30.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.855 ' OD1' HG12 ' A' ' 101' ' ' VAL . 76.1 m-20 -114.99 120.04 38.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.01 119.99 4.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -121.61 119.63 32.45 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.578 0.811 . . . . 0.0 110.338 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.1 119.56 35.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.8 mmm180 -117.24 116.56 27.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.25 -179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 57.3 mt -151.11 159.78 44.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.36 1.037 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -59.96 -32.25 70.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -56.41 -33.89 66.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.445 1.091 . . . . 0.0 110.982 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -105.36 127.8 53.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.983 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 30.4 m -112.2 -30.55 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 0.0 109.268 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -73.52 -29.26 62.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.244 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 21.4 m-85 59.5 53.77 4.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -41.21 -62.81 1.71 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.499 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 145.5 31.37 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 179.74 -58.8 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.428 1.08 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -122.66 161.88 22.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.855 HG12 ' OD1' ' A' ' 85' ' ' ASN . 1.4 m -64.51 -35.63 75.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -53.16 -35.11 22.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.41 -39.54 76.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.5 ' OE1' ' CA ' ' A' ' 104' ' ' GLU . 1.8 tp10 -64.47 -49.57 70.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.459 ' O ' ' N ' ' A' ' 107' ' ' ILE . 4.3 m-85 -45.0 -35.06 2.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 110.951 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.457 ' O ' ' C ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -37.44 -32.52 0.05 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.62 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.2 OUTLIER -36.22 -40.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.405 HG23 ' N ' ' A' ' 109' ' ' ASP . 9.0 t -140.59 -48.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.137 . . . . 0.0 110.401 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.421 ' CB ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 t70 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.4 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.515 0.198 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' SER . . . . . 0.577 ' HA ' HG12 ' A' ' 81' ' ' VAL . 4.2 p -134.71 121.48 20.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.1 . . . . 0.0 109.997 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.648 ' H ' HG12 ' A' ' 81' ' ' VAL . 13.1 pt-20 -145.02 126.38 14.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 1.094 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.433 HG23 ' O ' ' A' ' 80' ' ' ASN . 0.9 OUTLIER -115.21 116.54 52.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 p30 -133.93 123.8 25.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.554 HG21 ' HA ' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -140.27 139.29 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.43 ' N ' HD13 ' A' ' 6' ' ' ILE . 12.9 p -141.36 139.96 32.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.4 m -130.63 118.99 44.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -119.63 109.99 16.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 59.43 54.92 33.72 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.422 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . 18.6 mtt85 38.22 60.03 1.33 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 0.729 . . . . 0.0 110.349 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.07 123.09 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.69 161.09 33.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.69 44.11 0.05 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.12 179.75 8.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -81.45 10.05 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.408 ' HB2' ' O ' ' A' ' 37' ' ' GLU . 1.7 p -85.71 13.86 6.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.112 . . . . 0.0 109.994 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.742 ' HE2' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -90.63 -21.11 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.182 . . . . 0.0 109.343 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.54 -133.75 4.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.452 1.095 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.579 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 6.4 m -99.53 168.15 10.15 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.477 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.81 -43.38 79.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.37 -59.79 4.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.3 m -139.38 175.97 9.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 108.329 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.5 93.58 0.55 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.459 1.1 . . . . 0.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.89 -40.72 4.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.748 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.1 p -89.98 175.54 7.15 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.408 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -165.62 164.76 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.494 ' O ' ' CD ' ' A' ' 18' ' ' LYS . . . 143.25 130.94 2.47 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.57 1.169 . . . . 0.0 111.091 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -4.42 59.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 0.791 . . . . 0.0 109.309 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 22.1 m-85 -82.47 -0.27 45.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.051 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.845 ' HB3' HD11 ' A' ' 39' ' ' LEU . 0.9 OUTLIER -97.78 179.56 4.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.631 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -113.61 125.45 54.18 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.38 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.478 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -89.62 160.26 16.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.561 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 0.1 OUTLIER -121.65 172.62 7.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.569 1.168 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.554 ' HA ' HG21 ' A' ' 6' ' ' ILE . 7.7 mp -63.0 -28.58 70.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -67.03 -10.66 56.89 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.6 OUTLIER 70.28 51.53 0.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 0.777 . . . . 0.0 110.324 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.477 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 4.7 p-10 -150.01 176.78 10.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.845 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.51 119.47 23.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.594 1.184 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.589 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 44.8 p90 -105.05 -21.4 13.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 111.038 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 36.6 t80 -64.66 0.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.455 ' H ' ' C ' ' A' ' 40' ' ' PHE . 6.2 p -99.36 -53.73 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.403 1.064 . . . . 0.0 108.304 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.2 p -110.14 -49.41 3.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.493 1.121 . . . . 0.0 108.223 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.566 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 1.5 t70 55.06 17.58 1.97 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.608 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.3 mp -103.89 -63.0 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.407 1.067 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.608 ' N ' HG22 ' A' ' 45' ' ' ILE . 24.0 p -93.45 -12.01 30.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 108.309 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.642 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.67 169.99 8.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.642 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.58 64.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.449 ' HG3' ' CG ' ' A' ' 51' ' ' MET . 0.6 OUTLIER -83.92 146.83 27.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -93.71 2.14 56.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.449 ' CG ' ' HG3' ' A' ' 49' ' ' GLU . 0.0 OUTLIER -68.1 -3.96 12.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -102.33 -177.33 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.421 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.04 162.0 19.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.79 -36.55 84.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 56.5 m-20 -45.26 -34.93 3.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.463 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 5.2 mt-10 -44.96 -50.52 10.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.561 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.96 -47.9 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.402 ' O ' ' HB ' ' A' ' 61' ' ' THR . 9.1 t80 -50.96 -35.56 34.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 111.084 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.492 ' CB ' ' CD1' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -56.66 -50.44 72.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -45.51 -38.84 6.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 109.656 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.464 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 93.2 m -65.02 -35.43 81.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.598 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.84 -57.06 14.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.422 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.4 OUTLIER -72.14 10.16 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.339 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.471 ' H ' ' C ' ' A' ' 62' ' ' ALA . 3.7 t-160 -74.89 -62.46 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.569 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' ASN . . . . . 0.555 ' OD1' HG23 ' A' ' 66' ' ' VAL . 0.1 OUTLIER -115.07 -58.93 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.262 -179.915 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.9 -152.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.589 ' H ' HG12 ' A' ' 66' ' ' VAL . 66.7 t0 -135.1 129.97 34.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.598 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -144.91 139.97 27.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 110.365 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.738 HD23 ' OE1' ' A' ' 104' ' ' GLU . 0.0 OUTLIER -134.91 140.0 45.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.35 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.661 ' HA ' HD13 ' A' ' 107' ' ' ILE . 6.6 m-70 -140.28 140.02 35.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.655 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.582 HG23 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -134.98 130.17 51.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.258 -179.906 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 24.8 t0 -145.07 139.98 27.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 129.98 5.3 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.455 1.097 . . . . 0.0 111.012 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -145.02 134.01 22.56 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.567 0.804 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.8 m-85 -57.14 -14.98 4.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -102.75 -13.41 17.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.8 tp -45.54 -64.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 159.63 23.91 0.03 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 35.2 mtm105 47.97 53.01 12.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 0.79 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.433 ' O ' HG23 ' A' ' 4' ' ' VAL . 3.1 m-80 -115.04 119.83 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.648 HG12 ' H ' ' A' ' 3' ' ' GLU . 22.9 m -120.09 110.1 27.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.435 1.084 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 95.7 mt -125.05 120.0 30.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.02 109.98 18.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.92 120.03 30.48 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.384 179.923 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -115.06 113.43 24.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -117.81 116.07 3.36 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -125.06 120.01 30.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.28 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -146.84 150.51 35.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 0.0 109.364 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.29 116.3 27.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -123.58 156.43 35.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.59 -6.46 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -74.96 -33.87 61.98 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -85.98 159.42 19.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 31.9 m -110.32 -35.7 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.906 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -89.01 -33.64 17.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 95' ' ' LYS . 34.8 p90 36.49 51.17 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.962 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -74.04 143.75 32.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.419 1.074 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 76.09 3.51 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.02 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -42.08 103.37 0.04 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.557 1.161 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -110.59 169.74 8.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 3.1 t -62.95 -45.21 99.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 48.1 mm -58.43 -38.1 67.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mmtp -63.93 -47.61 79.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.37 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.738 ' OE1' HD23 ' A' ' 69' ' ' LEU . 1.6 mm-40 -45.03 -45.89 11.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.407 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.2 OUTLIER -49.79 -38.84 36.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -39.97 -32.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.661 HD13 ' HA ' ' A' ' 70' ' ' HIS . 0.6 OUTLIER -41.11 -33.29 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 109.291 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 109' ' ' ASP . 3.7 m -136.33 -50.53 0.69 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.418 ' OD1' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.544 1.152 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.4 ttm . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.495 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' SER . . . . . 0.835 ' HA ' HG22 ' A' ' 81' ' ' VAL . 8.9 p -137.6 116.95 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.979 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.794 ' H ' HG13 ' A' ' 81' ' ' VAL . 4.4 mt-10 -139.77 129.52 24.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 80' ' ' ASN . 2.0 t -118.1 113.27 41.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 109.403 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.424 ' CB ' HD13 ' A' ' 71' ' ' ILE . 0.1 OUTLIER -132.23 134.36 45.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.493 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 1.3 mt -144.92 116.98 2.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.8 p -115.6 139.01 44.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.482 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 75.0 t -132.1 112.03 19.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -117.82 112.04 19.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.531 ' HA2' HH21 ' A' ' 11' ' ' ARG . . . 85.14 38.8 8.88 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.517 1.136 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.531 HH21 ' HA2' ' A' ' 10' ' ' GLY . 0.1 OUTLIER 37.15 59.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 0.747 . . . . 0.0 110.233 179.911 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -106.87 133.88 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.43 142.83 38.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 109.338 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -117.73 -17.58 5.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.525 1.14 . . . . 0.0 110.955 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.1 p -129.84 176.11 8.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 0.721 . . . . 0.0 109.979 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 73.0 mmtt -90.23 15.89 9.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 2.0 p -51.79 -19.88 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.05 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.912 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.9 mmmm -53.45 -20.17 4.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.1 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.5 -85.88 1.15 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 51.6 m -146.92 162.12 39.35 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.782 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -61.7 -41.0 97.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.459 ' C ' HD12 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -64.25 -58.8 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 2.9 t -141.59 163.89 31.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 108.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -111.63 104.32 1.66 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.578 1.174 . . . . 0.0 111.066 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.08 -51.48 2.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 47.9 m -92.29 142.16 27.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.402 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.404 ' HA ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -141.26 127.16 19.29 Favored 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.84 153.4 17.14 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.034 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -82.48 -31.49 29.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 0.8 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.19 -16.04 7.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.829 ' HB2' HD11 ' A' ' 39' ' ' LEU . 5.2 m170 -94.99 162.69 13.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.684 ' O ' HD12 ' A' ' 39' ' ' LEU . . . -102.27 146.81 27.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -110.43 166.19 11.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.6 m-30 -119.56 179.97 4.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.905 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.493 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 11.8 mt -80.15 -29.85 38.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.6 5.06 62.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.514 ' OE2' HD13 ' A' ' 82' ' ' LEU . 4.6 mt-10 67.05 62.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.782 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 3.1 p-10 -150.06 154.15 37.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.41 1.069 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.912 HD22 ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -122.02 118.06 27.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.886 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 8.3 p90 -99.81 29.85 3.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.32 -9.42 15.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 111.085 179.922 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -98.44 -57.88 2.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 108.362 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.431 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.0 OUTLIER -109.24 -58.88 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 108.324 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.497 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 64.87 14.99 9.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.51 HG23 ' N ' ' A' ' 46' ' ' CYS . 15.2 tt -103.31 -53.9 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.51 ' N ' HG23 ' A' ' 45' ' ' ILE . 30.0 p -100.05 -13.45 19.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.247 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.609 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.23 170.02 8.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.886 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 77.74 62.63 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -85.22 146.56 27.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -80.51 1.47 29.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.541 1.151 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 6.0 ptm -53.92 -25.03 18.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.424 ' OD1' ' CB ' ' A' ' 35' ' ' LEU . 1.0 OUTLIER -100.19 -179.61 4.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.366 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.67 159.38 18.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.13 . . . . 0.0 111.042 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.76 -40.09 94.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.973 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -45.04 -34.94 2.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.7 pt-20 -44.97 -39.8 5.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.402 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -61.08 -53.68 54.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 23.3 t80 -50.27 -35.22 26.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 111.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.422 ' HG3' ' N ' ' A' ' 60' ' ' HIS . 0.0 OUTLIER -50.64 -35.15 29.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.594 1.184 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.493 ' CE1' ' HB2' ' A' ' 32' ' ' ALA . 61.3 t60 -63.06 -54.87 31.29 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.591 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 61' ' ' THR . 34.9 p -58.43 -36.43 73.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.627 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -68.5 -56.77 7.25 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.567 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -64.96 -4.37 4.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.27 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t60 -74.95 -46.96 31.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.624 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.5 m-20 -115.02 -64.17 1.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.44 ' O ' ' O ' ' A' ' 62' ' ' ALA . 14.1 m -94.97 -152.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.411 ' N ' HG23 ' A' ' 66' ' ' VAL . 2.2 p30 -139.91 139.06 36.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.627 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -141.16 139.93 33.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.381 179.916 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.832 ' HG ' HG21 ' A' ' 107' ' ' ILE . 1.0 OUTLIER -134.88 130.26 35.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 27.7 t-80 -142.85 140.08 31.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.608 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.536 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.9 OUTLIER -135.01 130.01 51.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.392 1.058 . . . . 0.0 109.28 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 72' ' ' ASP . . . . . 0.536 ' N ' HD12 ' A' ' 71' ' ' ILE . 2.3 t70 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 73' ' ' GLY . . . . . 0.405 ' O ' ' OD1' ' A' ' 74' ' ' ASN . . . -134.97 130.1 5.35 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.492 1.12 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.405 ' OD1' ' O ' ' A' ' 73' ' ' GLY . 11.9 m-20 -143.2 139.96 30.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 0.764 . . . . 0.0 109.246 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -6.09 14.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -107.07 -8.83 16.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.598 1.186 . . . . 0.0 110.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.32 -64.99 0.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.56 31.43 0.03 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.485 1.116 . . . . 0.0 110.955 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.93 51.66 14.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 0.743 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.421 ' O ' HG23 ' A' ' 4' ' ' VAL . 38.2 m-80 -122.55 119.24 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.835 HG22 ' HA ' ' A' ' 2' ' ' SER . 2.1 t -120.83 109.95 26.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 81' ' ' VAL . 42.8 mt -124.98 120.02 30.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.99 110.03 19.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.98 119.96 30.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -115.03 117.17 29.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.07 120.05 4.84 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -123.01 119.68 31.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 0.81 . . . . 0.0 110.307 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 22.6 t70 -133.08 114.44 13.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.524 ' NH1' ' CD2' ' A' ' 93' ' ' TYR . 1.3 mmt180 -145.05 153.72 41.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.439 HD12 ' C ' ' A' ' 89' ' ' ARG . 5.2 mp -143.79 168.11 20.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -62.55 -18.14 61.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -59.24 -33.23 70.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD2' ' NH1' ' A' ' 89' ' ' ARG . 23.5 m-85 -96.15 147.78 23.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 62.1 t -104.17 -34.81 3.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -57.36 -45.71 84.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 57.4 63.98 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 111.062 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.05 112.86 4.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.31 4.87 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -76.14 83.32 0.97 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.465 1.103 . . . . 0.0 111.028 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -117.83 177.89 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.431 ' O ' ' HG2' ' A' ' 104' ' ' GLU . 81.6 t -59.89 -43.13 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.7 pt -51.7 -35.09 17.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.59 1.181 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 2.5 tptt -64.95 -55.03 21.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.765 ' O ' HG23 ' A' ' 107' ' ' ILE . 3.7 pt-20 -64.83 -38.1 89.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.575 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.3 OUTLIER -45.02 -35.01 2.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.17 -35.1 77.78 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.832 HG21 ' HG ' ' A' ' 69' ' ' LEU . 1.4 pp -41.46 -34.93 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 13.5 t -158.48 -53.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.352 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.575 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 1.1 m-20 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.559 ' N ' HH22 ' A' ' 79' ' ' ARG . 1.3 pmm? . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.59 114.19 24.6 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.473 1.108 . . . . 0.0 110.008 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.93 136.15 26.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.519 HG22 HD22 ' A' ' 35' ' ' LEU . 2.4 p -115.3 121.87 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -132.62 128.53 37.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.669 HG23 ' NZ ' ' A' ' 59' ' ' LYS . 4.3 tt -136.57 140.05 43.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.777 HG21 ' NZ ' ' A' ' 103' ' ' LYS . 1.4 p -139.89 134.63 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.541 HG11 ' CG ' ' A' ' 63' ' ' ARG . 2.7 t -129.77 127.24 63.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.12 110.09 19.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 54.12 64.53 4.19 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.421 1.076 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 37.3 59.96 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 0.749 . . . . 0.0 110.301 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -84.01 115.1 22.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.51 ' HB2' ' HD2' ' A' ' 18' ' ' LYS . . . -111.81 179.89 3.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.389 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 145.07 30.38 0.09 OUTLIER Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.8 p -157.05 178.38 10.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 0.731 . . . . 0.0 110.024 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -88.59 7.49 33.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.484 ' CB ' ' HB2' ' A' ' 37' ' ' GLU . 12.3 p -68.88 -19.9 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.03 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.51 ' HD2' ' HB2' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -70.88 -5.35 29.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -99.01 -114.8 3.54 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.439 1.087 . . . . 0.0 111.038 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 47.5 m -126.36 162.22 26.03 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -38.78 92.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 109.253 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -68.08 -59.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.1 p -148.48 152.75 37.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 108.363 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -121.1 99.63 0.71 Allowed Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.589 1.18 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.04 -10.67 14.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 0.73 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 55.2 m -129.43 143.23 50.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -136.64 151.54 49.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 108.035 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -174.99 153.04 14.62 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -94.71 -27.62 15.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 0.729 . . . . 0.0 109.354 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -52.85 -18.61 1.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.849 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -108.44 -179.97 4.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.637 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -125.55 167.98 14.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.405 ' OD2' ' C ' ' A' ' 38' ' ' ASP . 3.1 t0 -114.87 164.76 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.609 1.193 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.549 ' CZ ' ' CE1' ' A' ' 40' ' ' PHE . 3.9 m-30 -115.66 179.84 3.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.61 1.194 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.605 HD12 ' CB ' ' A' ' 56' ' ' GLU . 1.8 mt -56.41 -29.75 61.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.369 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.489 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -86.36 27.26 5.77 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.489 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.7 pt-20 31.72 56.02 0.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 0.76 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.405 ' C ' ' OD2' ' A' ' 33' ' ' ASP . 41.0 p-10 -142.1 150.78 41.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.849 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.51 120.71 42.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.69 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 13.8 p90 -104.95 -21.59 13.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -0.35 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.4 p -103.48 -52.2 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 108.37 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.521 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 63.4 m -109.93 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 108.338 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.612 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.07 14.92 8.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 31.9 mm -104.02 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 14.3 p -92.54 -12.11 32.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 108.296 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.52 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 169.95 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.69 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.03 65.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -87.99 142.13 28.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 23.9 p90 -76.15 1.64 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 110.987 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.2 mtt -61.58 -16.56 49.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.503 1.127 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.506 ' CB ' ' OE1' ' A' ' 56' ' ' GLU . 3.8 m-80 -105.4 -177.44 3.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.54 ' HE2' ' HA ' ' A' ' 53' ' ' MET . 0.0 OUTLIER -86.2 163.77 17.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 111.046 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.7 mmt -64.94 -45.11 87.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -44.96 -34.97 2.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.605 ' CB ' HD12 ' A' ' 35' ' ' LEU . 6.5 pt-20 -45.01 -39.01 5.24 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.115 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.511 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.97 -53.15 50.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -39.78 61.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.559 1.162 . . . . 0.0 111.032 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.669 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -45.96 -43.45 14.06 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.438 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.12 -50.33 37.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.599 1.187 . . . . 0.0 109.611 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.438 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 3.5 m -58.82 -35.15 72.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.076 . . . . 0.0 110.363 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.482 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -73.97 -52.62 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.541 ' CG ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -64.88 0.46 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.482 ' H ' ' C ' ' A' ' 62' ' ' ALA . 66.5 t-80 -76.6 -59.97 2.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.4 t30 -115.07 -48.28 2.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.467 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.4 m -95.11 -153.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.467 ' N ' HG23 ' A' ' 66' ' ' VAL . 10.2 p-10 -141.64 139.99 33.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 32.0 tt0 -135.36 140.07 44.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.712 HD11 ' HB ' ' A' ' 7' ' ' VAL . 0.5 OUTLIER -135.06 129.97 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 9.5 t-80 -144.97 139.96 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.624 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.948 HG23 HG21 ' A' ' 107' ' ' ILE . 0.6 OUTLIER -134.91 130.02 51.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.01 130.02 5.32 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.479 ' HB2' ' CD2' ' A' ' 77' ' ' LEU . 1.9 m120 -145.02 136.28 25.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.324 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -8.48 41.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -109.9 -14.1 14.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.491 1.119 . . . . 0.0 110.225 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.517 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -45.49 -47.55 14.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 78' ' ' GLY . . . . . 0.536 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 154.14 -20.82 0.66 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 79' ' ' ARG . . . . . 0.559 HH22 ' N ' ' A' ' 1' ' ' MET . 1.1 tpt180 87.25 52.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.325 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -123.33 119.83 31.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.384 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.423 ' O ' HD23 ' A' ' 82' ' ' LEU . 0.2 OUTLIER -114.91 110.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.423 HD23 ' O ' ' A' ' 81' ' ' VAL . 3.8 mt -119.17 120.02 35.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.223 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.732 HD22 ' N ' ' A' ' 84' ' ' LYS . 0.1 OUTLIER -114.99 114.97 26.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.355 179.927 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.732 ' N ' HD22 ' A' ' 83' ' ' LEU . 1.8 tptt -123.34 119.97 31.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.484 ' OD1' HD21 ' A' ' 83' ' ' LEU . 78.3 m-20 -114.97 117.49 30.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.347 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.0 119.98 4.82 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.534 1.146 . . . . 0.0 111.002 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -116.47 116.36 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 0.749 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -132.12 114.21 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -149.95 150.31 31.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.5 mt -137.69 145.65 42.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -47.66 -33.63 7.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -57.36 -31.03 65.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.942 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.63 153.97 20.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.575 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 24.9 t -111.88 -19.1 7.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.155 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.548 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 5.2 ttmt -82.33 -28.84 31.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.575 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 18.7 p90 40.36 44.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 97' ' ' GLY . . . . . 0.407 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -36.66 106.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 172.27 16.69 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.495 1.787 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -132.59 81.47 0.32 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.461 1.1 . . . . 0.0 111.039 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 100' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 103' ' ' LYS . . . -124.02 161.49 25.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.512 ' O ' ' HB2' ' A' ' 104' ' ' GLU . 75.8 t -62.44 -34.87 66.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 44.1 mm -45.14 -54.97 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.777 ' NZ ' HG21 ' A' ' 7' ' ' VAL . 0.6 OUTLIER -64.99 -39.51 93.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.512 ' HB2' ' O ' ' A' ' 101' ' ' VAL . 95.6 mt-10 -48.26 -39.57 21.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 107' ' ' ILE . 2.8 m-85 -64.65 -39.54 93.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 103' ' ' LYS . 1.8 tmmm? -38.72 -33.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.948 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -40.64 -29.85 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.445 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.4 p -142.37 -64.35 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 tpt . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.53 0.205 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.0 p -126.71 127.69 45.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -143.38 128.03 18.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -123.13 125.63 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.478 ' HB3' ' CG1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -141.99 121.24 13.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.275 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.627 ' HB ' HD22 ' A' ' 35' ' ' LEU . 1.1 mt -124.47 118.87 54.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.402 HG23 ' HB3' ' A' ' 69' ' ' LEU . 8.0 p -117.48 139.6 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 99.2 t -138.61 110.01 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -123.46 110.54 15.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.49 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 105.9 32.3 3.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.02 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.49 ' C ' ' O ' ' A' ' 10' ' ' GLY . 16.4 ptt85 29.98 58.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.08 123.36 50.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.273 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.29 146.67 28.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.96 68.18 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 p -151.99 -179.94 7.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.947 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 15.59 6.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.488 ' CB ' ' OE2' ' A' ' 37' ' ' GLU . 20.1 p -82.87 7.33 15.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.038 179.915 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.67 -5.54 53.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -85.02 -129.61 2.07 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 77.7 m -119.43 167.85 11.53 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.37 -46.14 77.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.367 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.67 -59.7 3.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.9 p -124.56 135.04 52.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 108.267 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.71 59.94 0.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.548 1.155 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -106.94 -16.46 14.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.233 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 44.5 p -94.09 165.48 12.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.469 1.106 . . . . 0.0 110.399 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -135.66 147.89 48.74 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.49 91.67 0.15 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -67.74 -53.36 28.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.783 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.8 m-85 -59.48 -20.95 59.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.853 ' HB3' HD21 ' A' ' 39' ' ' LEU . 57.5 m-70 -91.16 168.33 11.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.643 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -120.44 156.32 31.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.096 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -127.66 136.35 51.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.575 ' CD2' ' CZ ' ' A' ' 40' ' ' PHE . 4.8 m-30 -90.84 179.97 5.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.627 HD22 ' HB ' ' A' ' 6' ' ' ILE . 11.3 mt -49.85 -23.05 1.69 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.403 ' O ' ' OD2' ' A' ' 38' ' ' ASP . . . -50.67 -23.1 6.32 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.534 1.146 . . . . 0.0 111.043 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.488 ' OE2' ' CB ' ' A' ' 17' ' ' SER . 12.3 tp10 72.44 32.93 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.403 ' OD2' ' O ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -150.05 172.94 14.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.853 HD21 ' HB3' ' A' ' 31' ' ' HIS . 0.8 OUTLIER -125.74 117.98 24.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.575 ' CZ ' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -105.12 -21.86 13.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 110.934 -179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -61.74 -7.97 4.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 8.8 p -87.49 -51.81 5.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 108.354 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.537 ' HB3' HG22 ' A' ' 45' ' ' ILE . 54.1 m -110.02 -60.02 1.85 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 108.28 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 40' ' ' PHE . 28.2 t70 66.39 19.97 10.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 109.26 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.588 HG23 ' N ' ' A' ' 46' ' ' CYS . 7.7 tt -104.02 -58.59 3.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.588 ' N ' HG23 ' A' ' 45' ' ' ILE . 28.0 p -100.09 -10.28 21.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.649 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.02 169.97 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.426 1.079 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.649 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.96 64.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -86.09 140.14 30.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -77.98 2.07 18.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.571 1.17 . . . . 0.0 111.006 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -62.51 -32.98 73.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.61 -176.3 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.7 OUTLIER -90.33 145.12 25.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.996 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 3.9 tpp -63.47 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.404 ' O ' ' HB2' ' A' ' 58' ' ' PHE . 17.4 m-20 -46.47 -35.1 5.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.433 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 7.5 pt-20 -46.71 -35.01 5.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.562 ' HA ' ' CD2' ' A' ' 34' ' ' PHE . . . -65.03 -47.86 75.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.404 ' HB2' ' O ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -45.12 -41.25 7.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.043 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.474 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -45.6 -53.88 8.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.521 ' HB3' ' CE1' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -49.73 -53.92 21.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.643 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 2.0 m -60.37 -34.95 74.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.463 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.527 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -58.97 -56.35 23.35 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.45 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.434 ' HD2' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.56 10.05 0.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 110.274 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 61' ' ' THR . 6.3 t-160 -75.15 -62.86 1.41 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.115 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' ASN . . . . . 0.402 ' ND2' ' N ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER -114.97 -59.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.527 ' O ' ' O ' ' A' ' 62' ' ' ALA . 18.7 m -94.86 -152.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.3 p-10 -137.07 130.78 31.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.685 ' C ' HD13 ' A' ' 69' ' ' LEU . 2.8 tp10 -143.11 140.0 30.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.87 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 139.98 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.532 ' CE1' ' HG3' ' A' ' 68' ' ' GLU . 17.9 m80 -138.55 140.06 38.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.617 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.612 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.0 130.03 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.02 140.03 27.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 130.13 5.35 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.47 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.414 ' O ' ' HB2' ' A' ' 77' ' ' LEU . 2.7 t-20 -145.0 140.03 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -66.07 -7.35 16.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -112.55 -5.06 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.624 HD23 ' OD1' ' A' ' 80' ' ' ASN . 2.4 tp -45.99 -64.8 0.66 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 158.32 28.35 0.02 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 9.7 ttm-85 47.99 52.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.624 ' OD1' HD23 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -116.61 118.34 32.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.908 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 81' ' ' VAL . 19.8 m -117.03 110.05 29.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.562 HD13 HD11 ' A' ' 6' ' ' ILE . 11.6 mt -124.99 120.02 30.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.01 110.05 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.456 ' NZ ' ' OE1' ' A' ' 37' ' ' GLU . 3.5 mttp -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 45.1 t-20 -115.07 116.39 28.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.97 119.93 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -124.85 119.95 30.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 110.308 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 88' ' ' ASP . . . . . 0.471 ' O ' ' NH2' ' A' ' 89' ' ' ARG . 8.8 m-20 -146.18 122.19 10.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.479 ' O ' HD13 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -136.84 127.88 27.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.479 HD13 ' O ' ' A' ' 89' ' ' ARG . 2.9 mm? -127.71 178.19 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.98 -23.01 36.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 110.35 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.459 ' CD2' ' HB2' ' A' ' 90' ' ' LEU . 2.6 p90 -76.16 -2.5 31.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 111.086 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 93' ' ' TYR . . . . . 0.462 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -89.92 121.25 31.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.545 1.153 . . . . 0.0 111.039 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 2.3 t -103.4 -19.66 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.45 -31.35 26.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.462 ' CE2' ' O ' ' A' ' 93' ' ' TYR . 82.3 m-85 46.25 72.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.982 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 97' ' ' GLY . . . . . 0.452 ' O ' ' NH2' ' A' ' 89' ' ' ARG . . . -119.09 100.81 0.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.497 1.123 . . . . 0.0 110.958 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 98' ' ' PRO . . . . . 0.465 ' HA ' ' CZ ' ' A' ' 89' ' ' ARG . 18.2 Cg_endo -75.05 102.54 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 111.002 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -65.21 84.69 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -103.35 164.37 11.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 34.6 m -60.97 -39.06 80.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.528 1.143 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.454 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 9.8 tt -64.88 -42.18 94.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.439 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 1.9 mptp? -64.96 -34.98 79.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.78 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.2 mt-10 -45.01 -37.07 3.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.454 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 10.2 m-85 -60.12 -37.64 80.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.995 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -45.91 -28.35 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 109.278 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.78 HG23 ' O ' ' A' ' 104' ' ' GLU . 2.5 pp -39.02 -41.59 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.479 ' CB ' HD12 ' A' ' 107' ' ' ILE . 1.9 m -142.91 -45.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.422 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 26.8 t70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.367 179.932 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.508 0.194 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -132.26 127.25 35.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.56 1.163 . . . . 0.0 109.993 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -144.63 121.66 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.279 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.455 ' O ' HG23 ' A' ' 71' ' ' ILE . 0.4 OUTLIER -115.49 124.67 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.981 ' HA ' HD12 ' A' ' 71' ' ' ILE . 0.6 OUTLIER -125.73 114.84 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.828 ' H ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -142.27 110.1 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.063 . . . . 0.0 109.24 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.685 HG11 ' CD ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -131.84 124.59 53.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 50.3 t -122.96 110.02 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.33 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ASN . . . . . 0.401 ' O ' ' OE1' ' A' ' 12' ' ' GLU . 0.0 OUTLIER -135.04 110.01 8.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 118.04 8.79 10.28 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.507 1.129 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 48.37 59.57 4.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 0.749 . . . . 0.0 110.345 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 9' ' ' ASN . 1.8 pm0 -110.54 155.0 22.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.405 ' HB1' ' NZ ' ' A' ' 18' ' ' LYS . . . -152.36 175.67 12.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.307 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 146.85 52.91 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 p -155.71 168.08 28.32 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.461 0.742 . . . . 0.0 109.985 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.57 6.66 19.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.167 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.464 ' O ' HD23 ' A' ' 39' ' ' LEU . 47.6 p -66.15 -12.16 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.037 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.467 ' HA ' ' CD2' ' A' ' 39' ' ' LEU . 11.5 mtmt -68.82 -10.33 56.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.432 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -80.6 -138.0 2.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.39 1.056 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.584 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 19.9 m -107.37 172.65 6.71 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.702 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -68.96 -46.66 67.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.718 HD23 ' O ' ' A' ' 46' ' ' CYS . 2.6 mm? -70.45 -59.89 2.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.61 136.08 53.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 108.263 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.27 62.45 0.46 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.74 -17.94 13.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 89.6 m -91.1 153.12 20.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.598 1.186 . . . . 0.0 110.397 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.421 ' CD1' ' C ' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -124.86 171.14 10.41 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 1.152 . . . . 0.0 107.973 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 175.73 142.67 4.29 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 110.949 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -109.77 -45.07 3.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 0.773 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -73.5 -0.09 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.758 ' CB ' HD12 ' A' ' 39' ' ' LEU . 6.3 m-70 -89.96 147.8 23.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.644 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.798 ' O ' HD13 ' A' ' 39' ' ' LEU . . . -90.11 128.48 36.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.103 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.619 ' OD1' HD11 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -89.63 152.67 21.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.357 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.588 ' CD2' ' OE1' ' A' ' 56' ' ' GLU . 15.3 m-30 -114.83 179.17 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.583 HD13 HD13 ' A' ' 6' ' ' ILE . 4.3 mt -66.7 -30.67 70.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.4 1.063 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -68.81 -8.7 57.89 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.413 1.071 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.7 OUTLIER 71.02 49.66 0.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 0.0 110.293 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.702 ' OD2' ' HB2' ' A' ' 21' ' ' ALA . 2.3 p30 -150.08 159.37 44.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.798 HD13 ' O ' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -110.86 125.13 53.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.874 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -102.63 18.31 21.62 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.105 . . . . 0.0 110.921 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 12.3 t80 -109.83 -0.01 18.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.072 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 4.0 p -97.69 -53.29 3.47 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.442 1.089 . . . . 0.0 108.271 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 82.0 m -110.0 -53.1 2.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.462 ' OD2' ' O ' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 56.86 15.04 2.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.329 -179.935 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.595 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.3 OUTLIER -103.88 -59.84 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.718 ' O ' HD23 ' A' ' 22' ' ' LEU . 18.1 t -96.43 -10.06 28.42 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.526 1.141 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.624 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.16 169.93 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.874 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 79.44 64.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 49' ' ' GLU . . . . . 0.412 ' HG2' ' CE ' ' A' ' 51' ' ' MET . 4.9 tt0 -86.57 147.17 26.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.251 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 82.5 m-85 -75.71 0.07 19.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.412 ' CE ' ' HG2' ' A' ' 49' ' ' GLU . 0.1 OUTLIER -68.72 -23.36 64.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.984 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.98 168.92 12.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.588 1.18 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.448 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -93.29 145.08 24.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.5 mmt -49.67 -35.01 20.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.531 1.144 . . . . 0.0 111.013 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -34.99 2.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.588 ' OE1' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -45.25 -35.31 3.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.092 . . . . 0.0 110.26 -179.964 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -65.0 -54.85 24.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.1 -35.02 75.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.49 ' C ' ' CD ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -45.06 -46.96 11.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.608 1.192 . . . . 0.0 109.323 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.424 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 3.7 t60 -64.64 -55.09 22.4 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.616 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 93.2 m -54.38 -35.19 62.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.154 . . . . 0.0 110.376 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.663 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.4 -56.72 12.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.077 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.525 HH21 ' H ' ' A' ' 33' ' ' ASP . 18.0 ptt85 -73.13 8.15 1.78 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.434 ' H ' ' C ' ' A' ' 62' ' ' ALA . 15.9 t-160 -75.14 -64.69 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.618 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -115.08 -45.63 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.656 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.4 p -95.11 -159.21 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.656 ' N ' HG13 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -138.4 132.63 31.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.663 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.5 tp10 -143.81 140.06 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.712 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 130.33 35.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.579 ' O ' HD13 ' A' ' 71' ' ' ILE . 4.7 t-80 -144.69 140.02 28.34 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.981 HD12 ' HA ' ' A' ' 5' ' ' ASN . 50.1 mm -134.95 130.01 51.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.06 139.91 27.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.598 1.186 . . . . 0.0 109.355 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.99 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.455 1.097 . . . . 0.0 110.922 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.0 t30 -144.98 139.93 27.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.542 0.79 . . . . 0.0 109.232 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.442 ' O ' ' CG ' ' A' ' 75' ' ' TYR . 2.1 t80 -66.29 -6.69 14.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.8 tm0? -107.65 -4.35 18.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.332 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.91 -65.17 0.56 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 78' ' ' GLY . . . . . 0.522 ' O ' ' HG3' ' A' ' 79' ' ' ARG . . . 156.6 33.07 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 79' ' ' ARG . . . . . 0.522 ' HG3' ' O ' ' A' ' 78' ' ' GLY . 0.1 OUTLIER 48.07 39.17 10.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 0.0 110.238 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -115.05 119.91 38.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.81 ' C ' HD22 ' A' ' 82' ' ' LEU . 30.6 t -117.92 110.02 29.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.81 HD22 ' C ' ' A' ' 81' ' ' VAL . 1.5 mm? -124.88 119.88 30.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.14 113.48 24.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.41 ' CG ' ' OE1' ' A' ' 37' ' ' GLU . 1.9 mmtp -124.59 120.01 30.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -115.05 119.12 35.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.05 120.02 4.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.144 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -124.07 119.9 30.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 110.279 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -135.08 119.07 17.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.574 ' O ' HD22 ' A' ' 90' ' ' LEU . 22.1 ptt85 -133.87 140.97 47.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.331 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.574 HD22 ' O ' ' A' ' 89' ' ' ARG . 0.5 OUTLIER -138.46 143.17 39.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 109.359 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -13.97 25.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -72.27 -8.18 53.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 93' ' ' TYR . . . . . 0.421 ' O ' ' CZ ' ' A' ' 96' ' ' PHE . 14.5 m-85 -104.12 136.35 43.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.478 ' HA ' ' CE2' ' A' ' 96' ' ' PHE . 7.8 p -102.36 -7.94 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 43.1 tttp -90.94 -46.16 8.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.478 ' CE2' ' HA ' ' A' ' 94' ' ' VAL . 31.9 m-85 61.54 76.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 110.973 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -99.73 108.76 3.59 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.484 1.115 . . . . 0.0 110.919 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 145.17 31.32 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.603 1.844 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -113.16 71.99 0.22 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -99.63 170.66 8.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 0.73 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.4 p -64.26 -40.26 88.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.314 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.412 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -64.94 -39.21 84.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' O ' ' HB3' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -65.04 -54.94 22.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.685 ' CD ' HG11 ' A' ' 7' ' ' VAL . 1.6 pt-20 -57.29 -35.85 70.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.58 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -51.56 -35.13 39.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.507 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -53.75 -22.77 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.488 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -34.61 -39.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.488 HG22 HG23 ' A' ' 107' ' ' ILE . 9.0 t -163.92 -42.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.58 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 90.6 m-20 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 8.9 mtm . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.512 0.196 . . . . 0.0 110.963 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -123.3 139.99 53.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -140.86 133.4 28.58 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.802 ' O ' HD12 ' A' ' 71' ' ' ILE . 7.2 p -114.91 139.53 40.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 101' ' ' VAL . 21.2 m-80 -127.8 115.04 18.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.974 HG21 ' HB2' ' A' ' 35' ' ' LEU . 0.5 OUTLIER -136.65 116.62 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.238 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.403 ' HA ' HD12 ' A' ' 69' ' ' LEU . 2.7 p -143.86 124.69 9.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.347 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.832 ' HB ' HH21 ' A' ' 63' ' ' ARG . 28.1 t -129.59 118.6 45.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.81 111.47 18.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.469 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 78.28 59.01 3.0 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 111.04 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 29' ' ' ASP . 45.4 ttp85 33.44 59.82 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.783 . . . . 0.0 110.327 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.529 ' H ' HG13 ' A' ' 8' ' ' VAL . 20.1 pt-20 -111.84 140.73 46.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -133.4 141.01 47.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -112.75 -5.11 24.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.537 1.148 . . . . 0.0 111.02 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 p -130.31 179.99 5.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 0.726 . . . . 0.0 110.045 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -86.09 9.95 15.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.406 ' HB2' ' C ' ' A' ' 37' ' ' GLU . 47.5 p -44.24 -27.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.977 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.772 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.5 mttt -51.25 -34.11 31.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.402 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -88.99 -99.38 1.01 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.488 1.117 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.526 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 2.3 m -123.16 168.63 12.17 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.466 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -65.66 -50.78 63.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.653 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.7 tm? -65.03 -56.26 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.653 ' HB2' HD13 ' A' ' 22' ' ' LEU . 3.2 t -134.49 171.58 14.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.281 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.13 89.34 0.1 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -90.95 -21.18 21.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.743 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -91.81 144.95 24.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 110.459 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 32.8 p-90 -141.86 130.04 22.18 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.507 ' N ' ' NE2' ' A' ' 31' ' ' HIS . . . -153.85 172.8 32.56 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.582 1.176 . . . . 0.0 110.939 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.473 ' HB3' ' CZ ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -110.11 -26.0 9.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -58.91 -22.37 59.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.507 ' NE2' ' N ' ' A' ' 28' ' ' GLY . 0.8 OUTLIER -103.67 158.7 16.2 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.493 1.12 . . . . 0.0 109.562 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -128.57 137.71 51.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -94.65 163.38 13.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.572 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 15.4 m-85 -107.48 -179.97 4.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.163 . . . . 0.0 111.027 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.974 ' HB2' HG21 ' A' ' 6' ' ' ILE . 1.1 pp -65.37 -12.31 50.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 109.222 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.62 4.69 63.52 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.462 1.101 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.406 ' C ' ' HB2' ' A' ' 17' ' ' SER . 2.2 mt-10 55.66 45.04 25.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.466 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.7 OUTLIER -144.98 174.18 11.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.941 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.772 HD22 ' O ' ' A' ' 18' ' ' LYS . 1.1 tt -144.61 117.95 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.738 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.1 27.81 7.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.944 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.405 ' HD1' ' CE1' ' A' ' 40' ' ' PHE . 0.2 OUTLIER -107.93 -7.33 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.562 1.164 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.492 ' SG ' ' N ' ' A' ' 43' ' ' CYS . 19.7 p -109.98 -47.07 3.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 108.343 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.492 ' N ' ' SG ' ' A' ' 42' ' ' CYS . 1.5 m -110.03 -60.03 1.85 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.431 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 58.75 14.97 3.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.493 HD13 ' HA ' ' A' ' 45' ' ' ILE . 7.9 mm -104.1 -62.29 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.257 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 21.1 p -95.08 -9.87 32.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.62 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.82 169.92 8.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.738 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.1 65.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.276 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -84.08 133.71 34.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.407 ' O ' ' O ' ' A' ' 52' ' ' ASN . 24.8 t80 -75.0 -17.84 60.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.9 ttp -46.7 -24.9 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.407 ' O ' ' O ' ' A' ' 50' ' ' PHE . 8.0 m120 -93.67 -177.32 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.614 ' SD ' HD21 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -89.04 154.11 20.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -35.24 77.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.58 1.175 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -44.99 -35.11 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.479 ' HA ' HD23 ' A' ' 35' ' ' LEU . 8.5 pt-20 -45.63 -39.52 7.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.572 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -55.05 21.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.519 ' O ' ' N ' ' A' ' 61' ' ' THR . 20.4 m-85 -60.63 -35.0 75.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.52 ' O ' ' NH1' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -46.17 -35.17 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.336 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.457 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -64.3 -34.94 79.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.633 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.565 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 93.1 m -57.24 -34.91 69.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.436 1.085 . . . . 0.0 110.341 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.693 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.08 -57.15 14.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.832 HH21 ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -74.74 10.04 1.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.397 1.061 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.565 ' HB2' ' HA ' ' A' ' 61' ' ' THR . 1.2 t60 -74.98 -63.15 1.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.384 1.053 . . . . 0.0 109.611 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 65' ' ' ASN . . . . . 0.654 ' ND2' HG13 ' A' ' 66' ' ' VAL . 2.2 p-10 -115.0 -56.77 2.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.654 HG13 ' ND2' ' A' ' 65' ' ' ASN . 10.9 m -94.95 -153.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.466 ' N ' HG23 ' A' ' 66' ' ' VAL . 17.3 m-20 -135.71 130.0 33.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.733 ' C ' HD22 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -145.03 139.95 27.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.287 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.733 HD22 ' C ' ' A' ' 68' ' ' GLU . 2.8 mm? -134.92 132.5 38.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.371 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.602 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 11.7 m-70 -144.32 139.96 28.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.802 HD12 ' O ' ' A' ' 4' ' ' VAL . 1.1 mm -135.04 139.09 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -144.3 140.06 28.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 130.59 5.51 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.507 1.129 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 23.6 m-20 -144.73 139.93 28.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.461 0.742 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 18.7 p90 -66.78 -7.21 19.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.963 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -111.46 -5.0 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.261 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.9 tt -51.06 -45.64 61.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 78' ' ' GLY . . . . . 0.531 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 149.65 -17.89 1.12 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 79' ' ' ARG . . . . . 0.531 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 0.0 OUTLIER 86.39 52.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -115.73 120.05 38.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.98 110.12 30.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.457 ' HB2' HG23 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -125.07 120.0 30.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.97 110.01 18.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.487 ' HE2' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -125.02 120.02 30.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.439 ' ND2' ' HB ' ' A' ' 101' ' ' VAL . 4.0 m120 -114.96 114.25 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 86' ' ' GLY . . . . . 0.418 ' O ' ' OE1' ' A' ' 12' ' ' GLU . . . -115.01 119.93 4.8 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -124.23 119.66 30.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 0.782 . . . . 0.0 110.304 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 19.9 t0 -133.65 127.42 32.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.404 ' O ' HD22 ' A' ' 90' ' ' LEU . 1.2 ptm180 -147.63 125.9 12.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 89' ' ' ARG . 4.3 mm? -121.96 152.93 39.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 ptt180 -63.46 -30.23 71.39 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -58.2 -29.97 66.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 111.097 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.07 144.88 26.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 110.935 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.0 t -100.56 -19.55 5.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.619 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.22 -42.77 12.07 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.619 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 30.5 p90 34.86 66.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -98.4 109.93 3.91 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.152 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 105.85 2.16 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -75.13 86.97 0.79 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.503 1.127 . . . . 0.0 111.055 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.97 177.49 5.59 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 0.818 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.48 HG23 ' HB3' ' A' ' 5' ' ' ASN . 0.8 OUTLIER -61.42 -37.12 77.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.198 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.542 HG23 ' HD3' ' A' ' 103' ' ' LYS . 14.7 tt -62.44 -37.49 78.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.232 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.542 ' HD3' HG23 ' A' ' 102' ' ' ILE . 4.7 mmtm -65.02 -35.6 81.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.466 ' HG3' ' N ' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -47.08 -37.48 9.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.573 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -48.05 -35.05 10.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 111.055 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 107' ' ' ILE . 1.4 pttp -47.1 -25.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.489 HD12 ' H ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -39.97 -42.05 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 109' ' ' ASP . 23.2 p -136.37 -45.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.454 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.573 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.407 1.067 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.501 0.191 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.81 121.8 14.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.948 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.589 ' H ' HG12 ' A' ' 81' ' ' VAL . 48.8 mt-10 -142.58 138.7 30.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 p -115.02 127.54 72.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.633 ' HB3' HD12 ' A' ' 71' ' ' ILE . 7.4 p30 -144.98 119.11 9.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.685 HD13 ' HB2' ' A' ' 35' ' ' LEU . 1.5 mp -140.98 126.74 19.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 1.7 m -124.99 125.33 69.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.45 HG11 ' NE ' ' A' ' 63' ' ' ARG . 93.3 t -114.97 115.77 50.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.417 1.073 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 20.2 m120 -115.61 109.99 18.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.465 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.32 40.66 7.78 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.465 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.5 OUTLIER 33.06 58.58 0.46 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 0.765 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -101.21 123.2 44.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.16 170.67 14.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 178.93 51.34 0.08 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.425 1.078 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -154.02 -179.94 8.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.951 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 8.45 15.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -46.58 -35.57 5.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.011 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.519 ' O ' HD22 ' A' ' 39' ' ' LEU . 5.1 mttp -51.12 -24.65 4.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.481 ' O ' ' CB ' ' A' ' 39' ' ' LEU . . . -86.98 -138.89 5.6 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.569 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 61.5 m -103.48 171.7 7.22 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.478 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -69.01 -57.17 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.757 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.8 tm? -52.07 -58.63 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.757 ' HB2' HD13 ' A' ' 22' ' ' LEU . 0.5 OUTLIER -137.07 163.59 30.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 108.317 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -129.89 88.79 0.3 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.545 1.153 . . . . 0.0 110.947 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.15 -14.84 14.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 0.797 . . . . 0.0 109.236 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.549 HG21 ' SG ' ' A' ' 42' ' ' CYS . 92.6 m -111.98 172.86 6.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 110.418 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.479 ' N ' HG22 ' A' ' 26' ' ' THR . 0.9 OUTLIER -145.9 141.08 27.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 108.025 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.521 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -135.27 136.99 8.87 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.57 1.168 . . . . 0.0 110.944 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -108.61 -28.78 9.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 0.718 . . . . 0.0 109.274 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' TYR . . . . . 0.559 ' HE1' ' HE2' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -97.92 0.14 45.98 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 111.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.858 ' HB2' HD21 ' A' ' 39' ' ' LEU . 3.1 m-70 -89.93 168.17 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.396 1.06 . . . . 0.0 109.636 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.755 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -117.74 150.76 38.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.445 ' OD1' ' CD1' ' A' ' 39' ' ' LEU . 0.0 OUTLIER -145.99 141.16 27.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.624 ' CZ ' ' OD1' ' A' ' 38' ' ' ASP . 0.1 OUTLIER -90.56 179.86 5.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.095 . . . . 0.0 110.95 -179.888 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.685 ' HB2' HD13 ' A' ' 6' ' ' ILE . 0.3 OUTLIER -51.1 -20.84 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.571 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -63.21 -8.52 24.54 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.494 1.121 . . . . 0.0 110.946 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 52.3 57.46 6.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.624 ' OD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -150.15 148.9 29.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.858 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.6 tp -107.76 120.03 41.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.997 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 39.1 p90 -104.32 -21.93 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -76.78 -0.58 24.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.034 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.568 ' HB2' HD23 ' A' ' 39' ' ' LEU . 1.4 t -95.04 -58.83 2.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 108.342 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.835 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.8 OUTLIER -106.17 -58.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 108.306 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 2.1 t0 71.36 15.39 6.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.835 HD12 ' SG ' ' A' ' 43' ' ' CYS . 13.2 mt -103.95 -62.56 2.05 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.599 1.187 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.2 p -96.61 -10.53 26.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 108.266 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.569 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.46 169.62 8.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.997 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 70.19 64.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.437 1.085 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -84.19 149.13 26.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.268 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 11.1 t80 -75.0 -1.25 21.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.074 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.93 -30.63 71.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 24.3 m120 -104.57 158.99 16.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.459 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -87.65 163.52 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.94 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -48.07 75.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 0.4 OUTLIER -44.94 -35.11 2.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.526 ' CD ' HD21 ' A' ' 35' ' ' LEU . 3.6 mm-40 -47.42 -51.2 20.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 60' ' ' HIS . . . -64.95 -38.59 91.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 0.8 OUTLIER -45.0 -39.21 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.401 1.063 . . . . 0.0 110.98 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -54.21 -35.01 61.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.379 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.755 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.0 OUTLIER -57.83 -46.47 84.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.411 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 24.9 m -52.89 -43.88 66.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.412 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.743 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -77.7 -33.42 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.45 ' NE ' HG11 ' A' ' 8' ' ' VAL . 0.1 OUTLIER -69.78 0.56 5.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.267 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -78.32 -56.76 4.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.588 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -115.1 -46.57 2.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.457 ' C ' ' O ' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -94.97 -153.05 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.423 1.077 . . . . 0.0 109.36 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.403 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -141.63 139.44 33.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.795 ' C ' HD13 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -136.49 139.97 42.69 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 1.134 . . . . 0.0 110.308 -179.954 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.797 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.01 130.02 35.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.512 ' HA ' HD13 ' A' ' 107' ' ' ILE . 41.0 m-70 -144.98 140.13 27.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.562 179.918 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.684 ' CG2' HD11 ' A' ' 107' ' ' ILE . 2.9 tt -135.1 129.91 51.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.95 130.01 5.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.576 1.172 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -145.0 136.36 25.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 0.783 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.5 m-85 -63.27 -11.72 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -113.02 -4.49 13.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.555 1.159 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -55.28 -28.14 51.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 130.64 -2.37 5.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.448 1.093 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 65.18 52.52 1.46 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 0.725 . . . . 0.0 110.306 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 27.9 p-10 -116.7 120.02 37.3 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 3' ' ' GLU . 27.7 m -114.99 110.0 30.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.339 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.593 ' HB3' HD11 ' A' ' 6' ' ' ILE . 3.2 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.898 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -114.92 113.55 24.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.65 ' N ' HD22 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -123.44 119.7 30.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -115.04 116.7 28.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.54 111.04 2.36 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.504 1.127 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -124.09 119.5 29.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -126.28 113.92 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.426 1.079 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -156.02 153.94 30.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 43.0 mt -126.18 171.51 10.82 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.356 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -33.06 41.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.53 1.144 . . . . 0.0 110.335 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.0 m-30 -53.33 -31.71 45.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 3.2 m-30 -85.52 147.51 26.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 110.985 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.1 t -112.5 -11.94 11.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.592 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -87.51 -34.41 18.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.371 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.592 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 34.6 p90 39.73 54.04 2.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.08 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -177.96 69.02 0.08 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.468 1.105 . . . . 0.0 110.993 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -35.51 3.06 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.508 1.794 . . . . 0.0 110.943 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -156.11 96.89 0.16 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -104.05 165.07 11.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 0.747 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 1.6 p -58.3 -35.16 52.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.585 1.178 . . . . 0.0 109.239 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.688 HG23 ' HE2' ' A' ' 103' ' ' LYS . 4.9 tt -61.76 -35.08 65.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.361 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.688 ' HE2' HG23 ' A' ' 102' ' ' ILE . 0.0 OUTLIER -63.48 -35.25 79.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.51 ' O ' HG12 ' A' ' 107' ' ' ILE . 1.2 tp10 -57.61 -36.85 72.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.624 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -63.53 -34.93 78.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 111.025 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.624 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 35.8 mtmt -58.99 -47.4 85.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.805 HD12 HG23 ' A' ' 108' ' ' THR . 0.8 OUTLIER -37.77 -32.5 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.805 HG23 HD12 ' A' ' 107' ' ' ILE . 2.9 p -154.38 -72.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.411 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.519 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.503 0.192 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.86 112.03 6.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.438 1.086 . . . . 0.0 109.991 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.413 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 0.0 OUTLIER -142.5 137.7 30.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.73 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.8 p -115.75 131.53 67.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.6 132.84 21.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.255 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.425 ' CG1' ' HG2' ' A' ' 84' ' ' LYS . 0.6 OUTLIER -143.8 138.06 24.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.3 p -142.17 122.66 11.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.458 ' HB ' ' NE ' ' A' ' 63' ' ' ARG . 72.3 t -125.65 125.61 68.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.306 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ASN . . . . . 0.414 ' ND2' ' O ' ' A' ' 86' ' ' GLY . 4.7 m-80 -115.05 116.6 28.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.468 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 77.06 42.83 18.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.935 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.468 ' C ' ' O ' ' A' ' 10' ' ' GLY . 2.5 ptt-85 32.54 50.45 0.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 0.759 . . . . 0.0 110.351 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -122.48 136.87 54.99 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.47 141.25 39.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.384 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -127.2 27.6 4.75 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.518 1.136 . . . . 0.0 111.011 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.9 p -143.16 177.82 8.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.032 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.411 ' C ' ' N ' ' A' ' 18' ' ' LYS . 2.5 mttm -63.99 -13.9 49.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 58.2 p -46.61 -24.11 0.49 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.96 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -50.63 -51.56 47.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -70.51 -112.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.445 1.09 . . . . 0.0 110.963 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.616 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 4.0 m -126.61 171.73 10.88 Favored 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.751 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -71.47 -11.03 60.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 tp -96.98 -59.97 1.68 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.329 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 20' ' ' CYS . 1.8 p -118.26 176.07 5.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.307 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -145.24 57.71 0.52 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.553 1.158 . . . . 0.0 111.043 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -107.17 -9.13 16.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.279 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 m -108.09 160.34 15.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.46 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.1 155.06 39.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 108.044 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.418 ' HA3' ' CD2' ' A' ' 39' ' ' LEU . . . -152.5 64.87 0.36 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.558 1.162 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -58.63 -53.1 62.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -74.42 -0.76 18.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.523 ' CG ' ' HB3' ' A' ' 41' ' ' PHE . 41.7 m170 -90.47 165.7 13.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.113 . . . . 0.0 109.645 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -95.26 151.12 19.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 109.364 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 t70 -93.31 154.0 18.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.579 ' CE2' ' HA3' ' A' ' 36' ' ' GLY . 33.4 t80 -113.75 142.55 45.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.548 HD12 ' HA ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -49.72 -37.43 29.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.579 ' HA3' ' CE2' ' A' ' 34' ' ' PHE . . . -58.57 -14.5 21.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.031 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.487 ' CB ' ' O ' ' A' ' 36' ' ' GLY . 5.0 tt0 84.79 43.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.751 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -149.99 178.02 9.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.384 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' CD2' ' HB2' ' A' ' 31' ' ' HIS . 2.2 mp -119.84 118.71 31.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.888 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 42.2 p90 -104.89 26.43 9.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.523 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -109.49 -0.05 19.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.966 -179.927 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.7 m -98.44 -60.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 108.279 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.745 ' HB3' HG22 ' A' ' 45' ' ' ILE . 72.3 m -110.1 -59.97 1.86 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 23.9 t70 68.92 19.15 8.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.745 HG22 ' HB3' ' A' ' 43' ' ' CYS . 1.3 tt -104.13 -53.3 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.478 ' N ' HG23 ' A' ' 45' ' ' ILE . 31.0 p -99.88 -16.75 17.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.616 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.02 169.46 9.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.238 -179.919 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.888 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 76.55 65.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -83.99 152.1 24.63 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.525 1.141 . . . . 0.0 110.273 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -83.0 2.04 36.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 111.027 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -16.2 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 111.006 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.16 -179.3 4.0 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.503 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 1.1 ttm -96.34 172.81 7.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.72 -35.12 68.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -44.96 -34.95 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.548 ' HA ' HD12 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -45.02 -42.57 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.79 -51.46 62.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -48.62 -35.0 12.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.451 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 26.9 mmmt -44.97 -55.0 5.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.409 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.1 OUTLIER -50.03 -54.96 16.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.638 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.8 m -59.32 -34.93 72.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.586 ' HB2' ' OE2' ' A' ' 68' ' ' GLU . . . -60.79 -52.43 65.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.458 ' NE ' ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -87.79 9.83 20.47 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 110.277 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 11.9 t-160 -75.59 -53.64 8.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.42 1.075 . . . . 0.0 109.568 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -114.62 -64.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.255 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.75 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.7 p -95.15 -152.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.75 ' N ' HG13 ' A' ' 66' ' ' VAL . 4.4 t0 -138.42 130.22 28.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.586 ' OE2' ' HB2' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -142.73 139.96 31.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.614 HD11 ' CG2' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -134.96 131.32 37.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.405 ' N ' HD12 ' A' ' 69' ' ' LEU . 4.8 t60 -143.69 140.06 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.587 1.179 . . . . 0.0 109.609 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.551 HG21 ' CG ' ' A' ' 104' ' ' GLU . 0.1 OUTLIER -134.97 130.23 51.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 37.5 m-20 -144.22 140.03 29.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 129.98 5.3 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 14.8 t30 -144.39 139.48 28.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -58.5 -13.9 6.66 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.555 1.16 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -99.9 -7.34 25.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.308 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.5 ' C ' HD23 ' A' ' 77' ' ' LEU . 5.5 tt -50.32 -47.95 55.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.091 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.06 29.65 0.15 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.428 1.08 . . . . 0.0 110.967 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 48.1 47.69 18.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.329 -179.899 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 47.4 m-20 -124.47 119.68 29.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.49 ' O ' HD23 ' A' ' 82' ' ' LEU . 2.9 p -116.87 110.56 31.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.73 ' HB2' HG23 ' A' ' 4' ' ' VAL . 20.7 mt -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.6 HD11 HG11 ' A' ' 101' ' ' VAL . 5.4 tt -114.98 118.05 32.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.425 ' HG2' ' CG1' ' A' ' 6' ' ' ILE . 5.4 tptm -125.07 119.98 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -114.96 117.43 30.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 86' ' ' GLY . . . . . 0.414 ' O ' ' ND2' ' A' ' 9' ' ' ASN . . . -117.44 120.08 4.66 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.605 1.191 . . . . 0.0 110.945 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -124.86 119.9 30.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.728 . . . . 0.0 110.349 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -114.92 116.27 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.27 154.5 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 110.268 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -151.39 157.08 41.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.27 -33.39 75.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -76.79 1.81 16.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -98.67 150.55 21.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 -179.894 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 16.5 t -109.78 -10.73 11.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 1.8 tppp? -83.1 -54.09 5.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.642 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 27.8 p90 34.46 59.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.43 122.4 6.46 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.58 1.175 . . . . 0.0 111.049 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 134.68 18.16 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.475 1.776 . . . . 0.0 110.983 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -114.8 83.3 0.33 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.401 1.063 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 100' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -92.78 147.88 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 0.729 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.6 HG11 HD11 ' A' ' 83' ' ' LEU . 17.3 m -47.74 -34.92 4.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -41.22 91.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.487 ' CD ' ' HD3' ' A' ' 106' ' ' LYS . 0.3 OUTLIER -63.45 -35.03 79.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.232 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.91 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.7 tp10 -45.57 -51.39 12.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.435 ' CD1' ' HB3' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -47.1 -34.98 6.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.56 ' O ' ' C ' ' A' ' 107' ' ' ILE . 3.5 pttm -55.72 -15.43 3.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.91 HG23 ' O ' ' A' ' 104' ' ' GLU . 5.2 pt -26.8 -48.47 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.463 ' N ' ' O ' ' A' ' 106' ' ' LYS . 21.8 p -151.36 -50.9 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.435 ' HB3' ' CD1' ' A' ' 105' ' ' PHE . 22.5 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.3 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.494 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -119.1 130.28 55.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.0 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.809 ' H ' HG22 ' A' ' 81' ' ' VAL . 0.0 OUTLIER -144.89 124.73 13.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.7 p -130.7 122.23 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -143.27 131.25 21.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.486 ' CG1' ' HB2' ' A' ' 84' ' ' LYS . 4.5 mp -142.44 128.62 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.48 HG23 HD12 ' A' ' 69' ' ' LEU . 9.1 p -126.09 139.56 51.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.566 HG22 ' HE3' ' A' ' 59' ' ' LYS . 3.2 m -131.1 110.88 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 13.9 m-20 -128.03 112.57 14.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.02 -0.1 25.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CG ' ' NH1' ' A' ' 63' ' ' ARG . 2.2 ttm-85 46.87 53.54 10.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.55 154.18 38.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -134.59 147.04 50.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.21 53.14 0.3 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.488 1.118 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -156.14 178.65 10.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.453 0.737 . . . . 0.0 110.03 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -3.99 29.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.355 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.4 p -48.49 -34.58 11.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.969 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.58 ' HA ' HD13 ' A' ' 39' ' ' LEU . 4.0 mttt -55.16 -20.16 9.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -81.03 -123.71 0.59 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.703 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 0.0 OUTLIER -138.18 163.72 31.0 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.412 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.53 -18.56 65.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -106.91 -60.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.258 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' CYS . 1.3 m -105.98 170.42 7.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 108.347 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.0 63.75 0.31 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.427 1.079 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.09 -14.87 14.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 t -111.79 157.09 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -156.59 147.64 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.527 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -163.88 148.88 15.51 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -94.52 -18.92 20.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 0.824 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 14.4 t80 -74.21 -0.6 17.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.557 1.16 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.942 ' CB ' HD21 ' A' ' 39' ' ' LEU . 2.8 m-70 -111.67 178.84 4.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.553 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -127.39 170.89 12.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.217 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -117.53 154.66 31.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -113.43 173.7 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.679 HD12 ' OE1' ' A' ' 56' ' ' GLU . 0.1 OUTLIER -53.45 -42.73 67.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.598 1.186 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.417 ' O ' ' HB3' ' A' ' 37' ' ' GLU . . . -58.18 -12.42 11.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.532 1.145 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.417 ' HB3' ' O ' ' A' ' 36' ' ' GLY . 2.5 tt0 69.53 57.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 110.292 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.412 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.5 OUTLIER -150.04 179.92 7.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.942 HD21 ' CB ' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -130.68 117.99 20.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.771 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 1.2 p90 -105.07 22.65 14.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.479 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -109.26 -0.05 19.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -102.37 -55.64 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 108.367 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.502 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 1.4 p -110.14 -59.7 1.9 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.152 . . . . 0.0 108.267 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.618 ' C ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 66.21 14.94 9.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.57 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.01 -62.93 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 46' ' ' CYS . . . . . 0.57 ' N ' HG22 ' A' ' 45' ' ' ILE . 16.3 p -87.26 -16.75 34.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.226 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.703 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.05 170.04 8.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.771 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.92 65.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -84.0 145.68 28.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -75.76 2.0 13.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 20.1 ptm -72.75 -1.05 14.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.039 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.404 ' OD1' ' OE2' ' A' ' 56' ' ' GLU . 2.7 m-80 -110.05 168.87 9.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.488 ' CB ' ' HG3' ' A' ' 56' ' ' GLU . 0.4 OUTLIER -90.26 159.1 16.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -52.98 52.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.71 -35.19 5.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.679 ' OE1' HD12 ' A' ' 35' ' ' LEU . 2.9 mt-10 -48.83 -44.11 39.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.98 -44.73 88.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -44.97 -35.07 2.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.943 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.566 ' HE3' HG22 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -45.0 -46.99 11.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.44 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.66 -49.46 47.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.617 1.198 . . . . 0.0 109.578 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.44 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 5.5 m -64.96 -35.04 79.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.543 1.152 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.786 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -62.85 -57.05 12.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.473 ' NH1' ' CG ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -76.1 10.17 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.456 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 12.9 t-80 -76.38 -64.47 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.603 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.89 -51.28 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.636 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -94.93 -153.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.636 ' H ' HG12 ' A' ' 66' ' ' VAL . 2.2 m-20 -139.78 132.39 28.82 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.931 ' O ' HD13 ' A' ' 69' ' ' LEU . 1.6 tm-20 -145.06 140.01 27.79 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.931 HD13 ' O ' ' A' ' 68' ' ' GLU . 0.3 OUTLIER -135.02 133.09 39.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.103 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.17 . . . . 0.0 109.651 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.764 HG23 HG21 ' A' ' 107' ' ' ILE . 0.2 OUTLIER -134.97 130.07 51.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.551 1.157 . . . . 0.0 109.227 -179.934 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.05 140.05 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.07 130.18 5.36 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.575 1.172 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 19.8 m-20 -145.01 131.59 19.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -73.95 -3.0 26.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -108.28 -5.61 16.72 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -64.96 0.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 165.36 34.55 0.02 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.92 53.02 12.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.762 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 82' ' ' LEU . 10.0 p-10 -122.52 119.79 31.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.809 HG22 ' H ' ' A' ' 3' ' ' GLU . 52.7 t -120.63 109.93 26.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.694 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -123.56 120.0 31.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.482 ' HA ' HD12 ' A' ' 83' ' ' LEU . 1.7 tp -114.94 116.25 28.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.486 ' HB2' ' CG1' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -125.0 119.97 30.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.602 1.188 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.477 ' CG ' HG13 ' A' ' 101' ' ' VAL . 0.6 OUTLIER -114.94 119.98 38.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.2 118.6 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -124.93 119.95 30.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.218 -179.917 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -129.92 115.13 16.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -148.65 153.7 38.66 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 1.092 . . . . 0.0 110.257 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.544 HD12 ' HB3' ' A' ' 92' ' ' PHE . 0.0 OUTLIER -131.54 174.0 10.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -64.69 -31.34 72.52 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 92' ' ' PHE . . . . . 0.544 ' HB3' HD12 ' A' ' 90' ' ' LEU . 7.9 t80 -64.84 -21.99 66.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -87.07 139.76 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.974 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 94' ' ' VAL . 59.1 t -99.99 -2.16 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.348 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.596 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.4 mttt -87.76 -49.33 7.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.596 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 50.6 p90 40.51 39.9 0.8 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.78 148.28 42.41 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.499 1.124 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 98' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 99' ' ' GLY . 18.3 Cg_endo -75.04 5.88 3.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 0.0 110.917 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 99' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 98' ' ' PRO . . . 32.13 62.16 0.3 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -92.43 163.21 13.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 0.777 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.553 ' O ' ' CG ' ' A' ' 104' ' ' GLU . 15.1 m -44.94 -36.41 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.471 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 mt -46.2 -52.07 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -35.81 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.837 ' O ' HG23 ' A' ' 107' ' ' ILE . 4.0 pt-20 -45.07 -36.23 3.46 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.266 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.645 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -45.14 -35.1 2.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.005 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.499 ' HG3' ' CZ ' ' A' ' 105' ' ' PHE . 1.2 mtpp -53.84 -19.35 4.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.837 HG23 ' O ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -37.26 -41.29 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.666 HG23 HD12 ' A' ' 107' ' ' ILE . 32.9 p -137.71 -59.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.455 0.169 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.3 m -144.94 114.92 7.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 110.019 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.553 ' O ' HG23 ' A' ' 81' ' ' VAL . 75.9 mt-10 -141.0 110.02 6.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.2 p -120.99 120.13 61.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -137.56 139.58 40.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.913 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.461 ' CD1' ' HB3' ' A' ' 84' ' ' LYS . 0.4 OUTLIER -144.41 121.91 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.7 p -121.14 126.15 74.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.368 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.417 HG13 ' O ' ' A' ' 12' ' ' GLU . 3.4 t -130.23 112.97 24.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.0 110.06 17.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.365 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.517 ' O ' ' HG2' ' A' ' 11' ' ' ARG . . . 82.0 54.15 3.49 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.002 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.654 ' CB ' HH21 ' A' ' 63' ' ' ARG . 0.2 OUTLIER 29.94 47.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 0.741 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.417 ' O ' HG13 ' A' ' 8' ' ' VAL . 7.3 tp10 -93.4 130.26 39.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.342 179.936 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.49 ' HB3' ' HE2' ' A' ' 18' ' ' LYS . . . -139.47 162.78 34.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.7 43.65 0.28 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.564 1.165 . . . . 0.0 110.97 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -154.03 177.8 10.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 0.707 . . . . 0.0 109.962 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.12 -3.76 41.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 9.1 p -54.43 -33.68 59.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.982 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.49 ' HE2' ' HB3' ' A' ' 13' ' ' ALA . 2.1 mmmt -50.46 -28.47 8.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -74.07 -102.45 0.09 OUTLIER Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 7.7 m -135.16 169.45 17.43 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.457 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -65.63 -45.25 83.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.552 HD13 ' C ' ' A' ' 22' ' ' LEU . 2.9 tm? -96.79 -45.83 6.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.16 177.4 6.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 108.345 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.49 55.18 0.26 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.06 -13.47 14.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 0.741 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' THR . . . . . 0.558 HG21 ' CB ' ' A' ' 42' ' ' CYS . 9.9 m -102.19 173.05 6.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.433 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.527 ' CG ' ' C ' ' A' ' 26' ' ' THR . 0.0 OUTLIER -167.71 139.24 3.02 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.68 147.69 9.63 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -104.77 -39.76 6.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -51.0 -20.77 1.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.971 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.602 ' CB ' HD21 ' A' ' 39' ' ' LEU . 1.1 m-70 -93.24 169.02 10.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.564 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.614 ' HB3' ' CD2' ' A' ' 60' ' ' HIS . . . -119.3 152.51 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -116.46 175.22 5.66 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.574 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 4.2 m-85 -108.56 179.52 4.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 0.0 110.973 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.446 ' CD2' ' HD2' ' A' ' 59' ' ' LYS . 24.2 mt -53.12 -26.83 17.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.495 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -85.5 25.16 6.6 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.495 ' C ' ' O ' ' A' ' 36' ' ' GLY . 3.3 pt-20 30.87 73.64 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 0.791 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.457 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 2.7 p30 -150.06 146.0 26.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.602 HD21 ' CB ' ' A' ' 31' ' ' HIS . 2.1 tm? -113.67 119.81 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.162 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.684 ' CG ' ' HB2' ' A' ' 48' ' ' ALA . 34.7 p90 -105.13 -7.79 18.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.461 ' H ' HD22 ' A' ' 39' ' ' LEU . 37.4 t80 -66.57 -6.62 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.411 1.069 . . . . 0.0 110.983 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' CYS . . . . . 0.558 ' CB ' HG21 ' A' ' 26' ' ' THR . 2.6 p -82.84 -59.57 2.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.384 179.898 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.437 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.8 p -110.12 -53.63 2.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.272 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.483 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 72.49 14.83 5.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.2 mt -104.07 -63.05 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.7 p -90.22 -10.07 45.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.07 169.59 9.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.684 ' HB2' ' CG ' ' A' ' 40' ' ' PHE . . . 64.44 64.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -83.88 145.24 28.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -78.09 -1.99 35.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.4 mtp -65.1 -9.72 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -100.48 -177.88 3.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 21.8 mmt -86.62 150.57 24.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 110.924 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 57' ' ' ALA . 7.0 ptt? -64.85 -43.22 93.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.414 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.4 m-20 -45.47 -36.04 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 41.0 mt-10 -52.85 -37.92 60.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.261 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' ALA . . . . . 0.574 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.93 -54.76 25.69 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.435 1.084 . . . . 0.0 109.362 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -46.45 -40.03 11.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.994 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.446 ' HD2' ' CD2' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -64.86 -45.34 86.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.614 ' CD2' ' HB3' ' A' ' 32' ' ' ALA . 0.2 OUTLIER -50.38 -44.3 54.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.6 m -64.55 -35.02 79.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.398 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.642 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -76.67 -36.66 57.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.654 HH21 ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -77.78 9.7 3.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 110.27 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -92.02 -48.95 6.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 65' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 5.4 p-10 -114.99 -52.88 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.414 1.071 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.442 HG13 ' ND2' ' A' ' 65' ' ' ASN . 13.7 m -94.89 -153.4 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.417 ' N ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER -137.43 137.04 38.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.642 ' HB2' ' HB3' ' A' ' 62' ' ' ALA . 2.4 mm-40 -144.75 140.0 28.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.802 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 129.97 35.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 70' ' ' HIS . . . . . 0.456 ' N ' ' OE2' ' A' ' 104' ' ' GLU . 68.1 m-70 -144.94 140.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.566 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.448 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.02 129.92 51.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.95 140.01 27.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 129.95 5.3 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.431 1.082 . . . . 0.0 111.066 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -144.72 139.97 28.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 0.755 . . . . 0.0 109.346 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 16.6 p90 -59.4 -14.01 10.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.79 -4.69 16.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.351 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 7.6 tt -52.22 -46.13 65.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 0.0 109.258 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 78' ' ' GLY . . . . . 0.44 ' O ' ' HB2' ' A' ' 79' ' ' ARG . . . 145.42 -2.18 1.08 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 79' ' ' ARG . . . . . 0.44 ' HB2' ' O ' ' A' ' 78' ' ' GLY . 7.8 mtp180 65.8 53.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 0.743 . . . . 0.0 110.236 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -122.13 120.0 32.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 3' ' ' GLU . 2.6 p -117.1 110.35 30.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.42 HD12 ' HA2' ' A' ' 36' ' ' GLY . 90.1 mt -125.01 119.96 30.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.548 HD21 HG11 ' A' ' 101' ' ' VAL . 2.5 tt -115.26 110.0 18.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.461 ' HB3' ' CD1' ' A' ' 6' ' ' ILE . 0.8 OUTLIER -125.02 119.96 30.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.502 ' OD1' HG13 ' A' ' 101' ' ' VAL . 76.3 m-20 -114.89 114.24 25.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -122.26 119.9 4.15 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.473 1.108 . . . . 0.0 110.987 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -122.19 120.04 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.276 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 88' ' ' ASP . . . . . 0.609 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 15.7 t0 -116.96 135.65 53.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 89' ' ' ARG . . . . . 0.452 ' NH1' ' C ' ' A' ' 90' ' ' LEU . 0.7 OUTLIER -146.51 131.03 17.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 110.323 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 90' ' ' LEU . . . . . 0.452 ' C ' ' NH1' ' A' ' 89' ' ' ARG . 28.0 mt -118.26 167.62 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 16.8 ptt85 -75.9 -12.62 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -77.05 -33.95 57.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -123.97 152.55 42.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.061 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 72.1 t -111.21 -41.12 4.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -62.99 -63.62 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.42 179.927 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.609 ' CD1' ' O ' ' A' ' 88' ' ' ASP . 0.3 OUTLIER 36.18 55.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.023 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 97' ' ' GLY . . . . . 0.559 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -23.7 95.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.489 1.118 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 98' ' ' PRO . . . . . 0.44 ' N ' ' O ' ' A' ' 96' ' ' PHE . 18.5 Cg_endo -74.96 83.84 1.75 Allowed 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.568 1.825 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.13 97.88 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.97 154.22 19.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.578 0.811 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.548 HG11 HD21 ' A' ' 83' ' ' LEU . 34.9 m -46.63 -37.4 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 2.7 tp -64.75 -43.05 96.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 42.1 mmtt -65.02 -47.67 76.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 109.349 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.551 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 1.1 tp10 -62.07 -45.98 91.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.631 ' CD2' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -45.04 -35.09 2.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.921 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.519 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 33.2 mtmt -56.79 -48.5 77.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.566 HD13 HD21 ' A' ' 69' ' ' LEU . 0.9 OUTLIER -32.77 -41.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.592 HG23 ' N ' ' A' ' 109' ' ' ASP . 8.9 t -156.3 -58.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 1.076 . . . . 0.0 110.435 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.631 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 1.6 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.483 0.182 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -121.55 122.4 39.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 8.2 mt-10 -143.86 128.46 18.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.6 p -115.04 139.55 40.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.78 ' CG ' HD12 ' A' ' 71' ' ' ILE . 0.1 OUTLIER -143.04 125.4 15.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.707 HD13 ' HA ' ' A' ' 35' ' ' LEU . 4.3 tt -139.37 129.05 30.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.6 p -141.91 134.34 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 5.3 t -143.07 113.21 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -117.59 112.73 20.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLY . . . . . 0.451 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 76.95 40.96 24.09 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.585 ' N ' ' CD ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 35.01 50.52 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.7 134.04 36.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.494 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -114.72 138.55 50.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.59 28.41 0.19 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.499 1.125 . . . . 0.0 111.053 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -133.39 170.35 15.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.55 0.794 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.8 mmtp -82.15 11.65 5.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.464 ' CB ' ' HG2' ' A' ' 37' ' ' GLU . 7.8 p -82.04 -13.48 57.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.415 1.072 . . . . 0.0 109.973 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.542 ' O ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -53.75 -38.5 64.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.46 ' O ' ' HB2' ' A' ' 39' ' ' LEU . . . -76.72 -141.22 1.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.562 1.164 . . . . 0.0 111.027 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -103.84 158.1 16.63 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.347 -0.982 . . . . 0.0 108.347 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.567 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -51.0 -24.6 3.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LEU . . . . . 0.492 HD13 ' C ' ' A' ' 22' ' ' LEU . 3.4 tm? -70.01 -59.88 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.48 ' SG ' HD13 ' A' ' 22' ' ' LEU . 6.3 m -142.92 165.91 26.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 108.289 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -113.14 69.73 0.23 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.592 1.183 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.57 -32.8 6.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.321 179.916 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -90.19 157.39 17.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -139.89 144.51 37.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.03 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' GLY . . . . . 0.517 ' CA ' HD21 ' A' ' 39' ' ' LEU . . . -166.59 117.23 0.73 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.51 1.131 . . . . 0.0 110.986 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.66 -38.63 11.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 0.727 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -50.1 -21.18 1.18 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 111.027 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.627 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 9.9 t60 -91.52 171.07 9.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.614 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.605 ' N ' ' CG ' ' A' ' 31' ' ' HIS . . . -115.93 120.21 38.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -86.07 134.68 33.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 29.4 m-85 -98.0 179.98 4.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.707 ' HA ' HD13 ' A' ' 6' ' ' ILE . 0.4 OUTLIER -49.93 -27.88 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.81 -31.37 58.06 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.971 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.464 ' HG2' ' CB ' ' A' ' 17' ' ' SER . 3.3 tt0 72.46 49.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 0.773 . . . . 0.0 110.352 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.567 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -150.08 173.33 13.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.627 ' HG ' ' CD2' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -109.59 119.54 39.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.799 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -102.31 8.75 40.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.951 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.581 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 3.1 t80 -99.12 -0.71 41.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.8 p -107.46 -55.26 2.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.102 . . . . 0.0 108.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.403 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.3 t -109.76 -60.08 1.83 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 108.242 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.588 ' HB2' ' CD2' ' A' ' 40' ' ' PHE . 0.0 OUTLIER 63.01 14.88 7.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 82.0 mt -104.07 -63.14 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.6 p -93.57 -9.99 36.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 108.275 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.97 168.43 9.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.239 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.799 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 67.68 63.92 0.4 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -84.17 130.04 34.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 50' ' ' PHE . . . . . 0.47 ' CG ' ' O ' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -76.32 0.63 18.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 5.8 ttm -55.22 -18.07 5.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.48 -175.5 5.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.602 1.189 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.45 158.55 20.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.98 -36.04 62.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 111.005 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -44.95 -35.07 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.517 ' CB ' ' HB2' ' A' ' 35' ' ' LEU . 8.1 pt-20 -44.91 -40.16 6.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.68 -52.73 55.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.21 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.749 ' O ' HG22 ' A' ' 61' ' ' THR . 13.8 m-85 -61.91 -35.22 77.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.014 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -44.99 -35.34 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.413 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.0 OUTLIER -64.68 -55.01 22.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.153 . . . . 0.0 109.591 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.749 HG22 ' O ' ' A' ' 58' ' ' PHE . 7.9 t -61.18 -34.93 75.85 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.419 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.972 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -56.81 -55.19 37.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.603 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -86.91 8.33 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 1.9 t60 -75.03 -55.94 5.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.596 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.16 -54.79 2.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.452 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.1 m -94.93 -159.72 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.372 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -134.97 130.01 35.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 109.289 -179.91 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.972 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -145.03 140.03 27.85 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.669 ' H ' HD23 ' A' ' 69' ' ' LEU . 2.2 pt? -135.03 131.01 36.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.584 1.177 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -138.65 140.02 38.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.606 1.192 . . . . 0.0 109.586 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.78 HD12 ' CG ' ' A' ' 5' ' ' ASN . 2.9 tt -135.0 130.0 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -144.99 140.04 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.584 1.177 . . . . 0.0 109.261 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.15 130.11 5.33 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 74' ' ' ASN . . . . . 0.432 ' HB2' HD13 ' A' ' 77' ' ' LEU . 20.2 m-20 -145.01 139.39 27.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.254 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 20.3 p90 -71.08 -3.29 18.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 111.002 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -111.23 -5.35 14.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.432 HD13 ' HB2' ' A' ' 74' ' ' ASN . 4.0 tp -51.36 -64.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.95 33.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 47.97 52.45 12.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.393 0.702 . . . . 0.0 110.3 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -117.24 117.68 30.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.476 ' O ' HD23 ' A' ' 82' ' ' LEU . 6.5 p -122.55 110.12 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.476 HD23 ' O ' ' A' ' 81' ' ' VAL . 27.5 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.84 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.3 OUTLIER -115.71 110.02 18.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.434 ' N ' HD22 ' A' ' 83' ' ' LEU . 3.1 tmmm? -125.02 119.98 30.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.515 ' OD1' HD21 ' A' ' 83' ' ' LEU . 0.9 OUTLIER -115.05 114.23 25.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.51 115.5 3.43 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.46 1.1 . . . . 0.0 110.931 -179.928 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -124.73 119.22 28.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 0.791 . . . . 0.0 110.284 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -115.4 138.68 50.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.3 127.92 38.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -134.69 176.78 8.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -32.07 72.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -62.76 -33.33 74.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.22 125.86 42.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.084 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 94' ' ' VAL . . . . . 0.513 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 0.5 OUTLIER -113.09 -37.69 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -59.71 -29.78 68.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.513 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 15.7 m-85 60.17 55.58 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.94 110.13 2.65 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 123.71 8.09 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.528 1.804 . . . . 0.0 111.053 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -94.51 95.87 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 100' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -116.92 153.21 32.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 0.784 . . . . 0.0 109.352 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.539 HG23 ' OD1' ' A' ' 5' ' ' ASN . 2.5 p -46.62 -37.53 3.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.435 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 6.8 tt -65.09 -41.72 92.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.447 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 43.8 mmtt -65.05 -37.31 87.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 59.5 mm-40 -45.25 -35.14 3.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.582 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.8 OUTLIER -45.62 -35.04 3.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 110.977 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -46.94 -26.02 0.91 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.334 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.0 OUTLIER -39.02 -37.11 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.952 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.602 HG23 ' CD1' ' A' ' 107' ' ' ILE . 2.0 p -139.71 -64.24 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.422 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.103 . . . . 0.0 109.263 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.521 0.2 . . . . 0.0 111.08 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -139.96 134.75 31.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.574 ' O ' HG23 ' A' ' 81' ' ' VAL . 0.3 OUTLIER -145.05 123.43 12.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.5 HG13 ' O ' ' A' ' 4' ' ' VAL . 11.2 p -115.07 110.6 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.449 ' O ' HD12 ' A' ' 6' ' ' ILE . 6.7 p30 -130.15 132.66 46.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.902 ' HB ' HD23 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -142.41 127.63 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.2 p -126.17 123.59 64.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.61 1.194 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.47 HG13 ' H ' ' A' ' 12' ' ' GLU . 74.1 t -117.96 130.6 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ASN . . . . . 0.42 ' O ' ' OD2' ' A' ' 88' ' ' ASP . 3.6 t-20 -119.24 114.67 22.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 64.26 27.37 71.47 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.527 1.142 . . . . 0.0 110.932 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 64.57 59.55 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.271 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.47 ' H ' HG13 ' A' ' 8' ' ' VAL . 45.2 tp10 -104.22 147.61 27.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 110.267 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.65 145.76 32.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -109.22 -25.58 5.51 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.09 -179.84 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 0.766 . . . . 0.0 110.013 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -88.22 15.67 7.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 19' ' ' GLY . 17.9 p -42.95 -27.69 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 16' ' ' LYS . 3.9 mtpp -50.57 -22.48 2.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.407 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -83.34 -106.42 0.51 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.474 1.109 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' CYS . 77.2 m -127.21 163.5 23.76 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.598 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -58.66 -39.74 81.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 20.3 tp -106.51 -44.11 4.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.4 m -90.42 160.3 16.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 108.277 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.37 77.03 0.19 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.477 1.11 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.64 -41.18 4.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 0.806 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -91.05 154.84 19.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.437 1.086 . . . . 0.0 110.335 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' TRP . . . . . 0.447 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -154.77 141.51 19.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 107.971 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 174.5 168.08 34.79 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -106.69 -22.21 12.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 0.729 . . . . 0.0 109.316 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -50.13 -27.68 6.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.839 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -97.41 166.98 11.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 0.0 109.58 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.94 159.53 15.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -111.23 175.26 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.58 1.175 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' PHE . . . . . 0.479 ' HA ' ' CD ' ' A' ' 56' ' ' GLU . 31.0 m-85 -134.5 159.22 41.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.902 HD23 ' HB ' ' A' ' 6' ' ' ILE . 8.5 mt -51.9 -28.98 18.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -73.04 -1.15 55.69 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.401 ' OE2' ' HB2' ' A' ' 84' ' ' LYS . 0.3 OUTLIER 58.6 56.29 4.33 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.546 0.792 . . . . 0.0 110.262 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.598 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.6 OUTLIER -150.12 155.8 40.49 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.839 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.5 OUTLIER -117.57 117.81 30.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.304 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.656 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -104.27 27.92 7.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 110.936 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.488 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.61 -6.08 18.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.976 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.4 p -108.69 -49.57 3.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.444 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -109.98 -59.82 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 108.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.444 ' OD2' ' O ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 59.13 15.32 4.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 10.9 mm -103.95 -62.45 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.26 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.0 p -92.39 -11.51 34.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.11 . . . . 0.0 108.271 -179.918 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.622 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.84 169.65 8.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.656 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.4 64.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 109.327 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -83.69 145.68 28.64 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 39.9 t80 -76.23 2.07 14.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.408 ' HG2' ' ND2' ' A' ' 52' ' ' ASN . 0.2 OUTLIER -54.89 -16.49 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.907 -179.908 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 52' ' ' ASN . . . . . 0.408 ' ND2' ' HG2' ' A' ' 51' ' ' MET . 5.1 m120 -107.19 -175.07 2.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -107.24 163.08 13.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 110.936 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 18.1 ptm -61.68 -35.15 77.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 17.1 m-20 -45.05 -34.94 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.479 ' CD ' ' HA ' ' A' ' 34' ' ' PHE . 3.9 tp10 -46.12 -51.71 13.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -44.99 -37.11 3.78 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 58' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 7.6 t80 -59.38 -35.01 73.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -45.55 -54.82 7.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -54.89 28.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.634 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 21.5 m -51.55 -35.22 39.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.075 . . . . 0.0 110.353 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.549 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -80.77 -54.08 5.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 79.6 mtm180 -65.6 4.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.343 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.527 ' H ' ' C ' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -75.14 -57.86 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.557 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 14.1 t-20 -114.74 -54.4 2.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.722 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.7 t -95.44 -158.45 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.722 ' H ' HG12 ' A' ' 66' ' ' VAL . 11.6 m-20 -136.74 139.82 42.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.549 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 38.1 mt-10 -140.26 140.01 35.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.497 ' H ' HD12 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -134.97 130.01 35.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 9.6 t60 -141.97 140.02 32.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.628 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 71' ' ' ILE . . . . . 0.567 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.2 OUTLIER -135.04 129.94 51.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 72' ' ' ASP . . . . . 0.567 ' N ' HD12 ' A' ' 71' ' ' ILE . 0.5 OUTLIER -144.95 140.02 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 130.06 5.33 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.547 1.154 . . . . 0.0 110.921 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.9 t30 -145.01 139.98 27.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.324 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 75' ' ' TYR . . . . . 0.477 ' CD1' ' O ' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.72 -7.0 6.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -105.22 -16.86 14.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.06 -48.6 52.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 109.385 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.17 20.2 0.26 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.443 1.089 . . . . 0.0 111.068 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 48.1 52.89 12.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.525 0.78 . . . . 0.0 110.381 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 4.9 m-80 -119.12 118.72 32.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 -179.919 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 3' ' ' GLU . 8.3 p -116.35 110.07 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.554 ' N ' HD12 ' A' ' 82' ' ' LEU . 2.4 mp -124.99 117.85 24.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.657 ' O ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -118.85 110.02 16.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 109.243 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.401 ' HB2' ' OE2' ' A' ' 37' ' ' GLU . 0.1 OUTLIER -124.98 120.01 30.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.267 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.415 ' OD1' ' CG2' ' A' ' 101' ' ' VAL . 0.0 OUTLIER -114.99 116.19 28.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.343 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.43 117.1 3.59 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.513 1.133 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -124.31 119.75 30.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 0.721 . . . . 0.0 110.361 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 88' ' ' ASP . . . . . 0.42 ' OD2' ' O ' ' A' ' 9' ' ' ASN . 24.9 p30 -123.31 154.0 39.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.352 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.9 144.42 20.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.338 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.3 mt -152.43 177.49 10.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.1 ptp180 -57.43 -20.61 31.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 110.275 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -65.04 -15.52 62.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.468 1.105 . . . . 0.0 110.982 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 93' ' ' TYR . . . . . 0.466 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 0.1 OUTLIER -95.96 155.22 16.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.57 -40.59 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.407 ' HG3' ' N ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -94.38 -25.52 16.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CD1' ' HB3' ' A' ' 93' ' ' TYR . 45.6 m-85 52.16 57.06 6.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.023 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -93.51 116.83 5.29 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.576 1.173 . . . . 0.0 110.945 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 171.42 18.36 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.483 1.781 . . . . 0.0 110.983 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -129.31 93.25 0.33 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -90.34 178.3 6.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 101' ' ' VAL . . . . . 0.415 ' CG2' ' OD1' ' A' ' 85' ' ' ASN . 51.1 t -55.35 -40.65 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 102' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.5 OUTLIER -55.94 -39.02 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.266 179.936 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.91 -35.55 81.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -63.4 -39.72 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.441 1.088 . . . . 0.0 110.273 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.436 ' N ' ' HG2' ' A' ' 104' ' ' GLU . 1.1 m-85 -58.0 -35.4 71.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 111.055 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 106' ' ' LYS . . . . . 0.45 ' C ' ' N ' ' A' ' 108' ' ' THR . 28.3 ttpt -44.81 -26.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.233 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.823 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -37.98 -32.0 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.823 HG22 HG23 ' A' ' 107' ' ' ILE . 1.9 t -164.41 -39.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.6 t0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.548 0.214 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.98 134.48 45.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.948 -179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -141.84 121.56 13.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.973 HG22 HD12 ' A' ' 82' ' ' LEU . 13.9 t -117.29 115.87 50.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ASN . . . . . 0.883 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -140.63 117.54 11.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ILE . . . . . 0.883 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -138.17 133.99 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.37 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.611 HG11 ' OE1' ' A' ' 104' ' ' GLU . 41.5 t -144.26 139.19 24.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 83.5 t -122.71 117.55 52.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.8 t-20 -115.16 110.54 19.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.252 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.17 16.36 15.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.476 1.11 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.8 mtm180 39.16 50.51 1.88 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.48 0.753 . . . . 0.0 110.229 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -120.91 139.66 52.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.46 ' HB3' ' NZ ' ' A' ' 18' ' ' LYS . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -162.46 38.72 0.36 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 111.057 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.432 ' C ' ' H ' ' A' ' 17' ' ' SER . 8.4 p -127.68 180.0 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 0.722 . . . . 0.0 110.078 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.67 14.66 1.6 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' SER . . . . . 0.436 ' HB2' ' CA ' ' A' ' 37' ' ' GLU . 27.4 p -80.51 7.0 10.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LYS . . . . . 0.543 ' HA ' HD23 ' A' ' 39' ' ' LEU . 40.9 mttm -90.74 -20.51 22.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' GLY . . . . . 0.441 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -83.19 -149.43 8.71 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.433 1.083 . . . . 0.0 111.02 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.523 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 35.2 m -97.41 161.1 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.53 -48.27 80.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -58.08 -57.74 11.5 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.569 1.168 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 29.4 p -144.07 154.5 43.29 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 108.289 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.69 96.57 0.75 Allowed Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.98 -33.46 6.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -98.57 136.98 37.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.433 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -124.58 149.04 47.44 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 171.99 132.28 1.47 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.542 1.151 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -92.29 -2.79 56.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.421 0.718 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -78.88 -0.32 30.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 111.011 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.813 ' HB3' HD11 ' A' ' 39' ' ' LEU . 15.8 m170 -113.99 169.49 8.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.534 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' ALA . . . . . 0.439 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . . . -109.17 129.25 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ASP . . . . . 0.609 ' HA ' HD22 ' A' ' 39' ' ' LEU . 4.5 p-10 -95.83 163.75 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 89.9 m-85 -111.32 178.98 4.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' LEU . . . . . 0.495 ' CB ' ' OE2' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -60.85 -21.83 63.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 36' ' ' GLY . . . . . 0.513 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.22 32.04 4.54 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 37' ' ' GLU . . . . . 0.513 ' C ' ' O ' ' A' ' 36' ' ' GLY . 6.1 pt-20 30.04 55.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -137.35 166.55 23.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' LEU . . . . . 0.813 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -132.81 117.94 18.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 40' ' ' PHE . . . . . 0.508 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.07 19.14 21.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 41' ' ' PHE . . . . . 0.615 ' H ' HD12 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -101.98 -0.06 34.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.981 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.43 -50.88 2.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 1.149 . . . . 0.0 108.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' CYS . . . . . 0.429 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 23.1 m -109.63 -59.95 1.84 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.518 1.136 . . . . 0.0 108.273 -179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 44' ' ' ASP . . . . . 0.475 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 62.32 14.83 7.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 20.7 mt -104.0 -62.93 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.2 p -90.49 -10.68 42.73 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.517 1.136 . . . . 0.0 108.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ALA . . . . . 0.602 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.12 167.52 10.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 77.59 64.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -83.92 141.77 31.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -74.95 -0.89 20.18 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.448 1.092 . . . . 0.0 110.935 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -4.0 21.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -102.65 174.13 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' MET . . . . . 0.432 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -90.54 155.92 18.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.593 ' HG2' ' N ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -64.5 -34.94 79.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 111.053 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 55' ' ' ASP . . . . . 0.593 ' N ' ' HG2' ' A' ' 54' ' ' MET . 0.4 OUTLIER -59.27 -35.08 73.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.309 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 56' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 35' ' ' LEU . 0.7 OUTLIER -45.06 -44.83 10.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.84 -45.18 87.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -50.53 -38.95 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.436 ' NZ ' ' O ' ' A' ' 6' ' ' ILE . 4.6 tppp? -45.0 -53.09 8.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 60' ' ' HIS . . . . . 0.419 ' HA ' ' NH1' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -44.99 -55.0 5.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 109.607 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.402 ' O ' ' HB3' ' A' ' 64' ' ' HIS . 0.5 OUTLIER -64.92 -35.02 79.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 62' ' ' ALA . . . . . 0.681 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.14 -47.8 78.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 63' ' ' ARG . . . . . 0.439 ' NH2' ' HA ' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -87.53 9.88 19.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.295 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 64' ' ' HIS . . . . . 0.405 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 10.1 t-80 -84.7 -48.27 9.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.556 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -114.44 -59.73 1.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 109.288 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 66' ' ' VAL . . . . . 0.627 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.94 -154.81 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 67' ' ' ASP . . . . . 0.627 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.4 OUTLIER -135.53 133.02 37.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 68' ' ' GLU . . . . . 0.751 ' C ' HD13 ' A' ' 69' ' ' LEU . 1.8 tt0 -144.61 139.99 28.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 69' ' ' LEU . . . . . 0.839 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 130.03 35.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -145.06 139.88 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.632 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.96 130.21 51.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.118 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.77 139.99 28.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.09 130.13 5.34 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -143.61 139.59 29.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 83.3 m-85 -71.8 -3.06 20.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 111.072 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 -107.01 -11.06 15.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.105 . . . . 0.0 110.355 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 77' ' ' LEU . . . . . 0.437 ' C ' HD23 ' A' ' 77' ' ' LEU . 8.6 tt -46.77 -65.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 160.34 33.19 0.02 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 48.14 52.21 13.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 80' ' ' ASN . . . . . 0.572 ' O ' HG23 ' A' ' 4' ' ' VAL . 1.2 t-20 -115.36 119.89 37.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.912 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 81' ' ' VAL . . . . . 0.448 HG23 ' O ' ' A' ' 81' ' ' VAL . 27.8 m -115.24 109.93 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 109.317 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 82' ' ' LEU . . . . . 0.973 HD12 HG22 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -124.94 120.04 30.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 83' ' ' LEU . . . . . 0.54 ' C ' HD23 ' A' ' 83' ' ' LEU . 6.5 tt -114.99 109.9 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 84' ' ' LYS . . . . . 0.471 ' CB ' HG13 ' A' ' 6' ' ' ILE . 1.2 ttpp -124.87 119.99 30.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 85' ' ' ASN . . . . . 0.496 ' OD1' HD21 ' A' ' 83' ' ' LEU . 3.4 m120 -115.02 112.71 23.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.2 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.12 111.71 2.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -123.34 119.97 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -151.98 154.05 35.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.46 155.06 46.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.9 mt -134.92 175.51 9.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.5 ptm180 -71.66 -23.01 61.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -76.33 -12.64 60.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.545 1.153 . . . . 0.0 111.057 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -105.53 124.51 49.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 9.0 p -106.96 -21.24 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.359 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 95' ' ' LYS . . . . . 0.615 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 3.7 tttp -96.57 -43.52 7.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 96' ' ' PHE . . . . . 0.615 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 33.5 p90 35.89 39.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 97' ' ' GLY . . . . . 0.584 ' N ' ' CD ' ' A' ' 98' ' ' PRO . . . -82.4 -45.81 6.77 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.46 1.1 . . . . 0.0 111.022 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 98' ' ' PRO . . . . . 0.584 ' CD ' ' N ' ' A' ' 97' ' ' GLY . 18.4 Cg_endo -74.99 79.3 2.69 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 111.041 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -151.17 14.0 0.84 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -124.09 155.57 38.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.307 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -35.02 39.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 96.7 mt -57.1 -51.07 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 103' ' ' LYS . . . . . 0.449 ' HZ3' ' HB3' ' A' ' 98' ' ' PRO . 7.2 mmmm -57.59 -44.84 85.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 104' ' ' GLU . . . . . 0.611 ' OE1' HG11 ' A' ' 7' ' ' VAL . 63.5 mm-40 -53.5 -41.05 65.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 105' ' ' PHE . . . . . 0.408 ' O ' ' N ' ' A' ' 109' ' ' ASP . 1.1 m-85 -63.7 -35.04 79.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 18.5 ttpt -48.84 -28.49 3.77 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 107' ' ' ILE . . . . . 0.621 HG12 HD23 ' A' ' 69' ' ' LEU . 1.5 mp -59.38 -14.96 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.404 1.065 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 108' ' ' THR . . . . . 0.454 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 0.5 OUTLIER -136.03 -50.9 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.363 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 109' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 108' ' ' THR . 2.3 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.296 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.465 0.174 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m -114.96 112.91 23.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -143.18 113.59 7.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.555 HG12 ' O ' ' A' ' 4' ' ' VAL . 1.2 t -132.38 110.27 16.0 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.553 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.525 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -139.59 122.47 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.206 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.611 HG23 ' NZ ' ' A' ' 84' ' ' LYS . 1.2 mp -128.99 139.93 50.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 p -139.55 122.46 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.349 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.785 HG21 ' NH2' ' A' ' 63' ' ' ARG . 12.5 t -121.75 128.51 75.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -117.88 110.4 17.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.416 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 59.16 52.17 54.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 10' ' ' GLY . 26.5 ptt180 36.48 57.0 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.292 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -85.28 154.73 21.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -121.82 179.25 4.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.1 -16.73 1.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 111.008 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -96.96 -179.94 4.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 0.745 . . . . 0.0 110.039 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 25.2 mtmm -86.37 15.97 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 19.4 p -66.02 -15.1 62.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mmmm -54.18 -55.24 29.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.46 -126.19 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.566 1.166 . . . . 0.0 111.038 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.649 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 57.3 m -119.84 171.42 8.43 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.293 -1.002 . . . . 0.0 108.293 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -70.48 -40.87 73.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.44 HD12 ' HA ' ' A' ' 22' ' ' LEU . 12.2 tp -63.32 -59.97 4.01 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 37.2 m -149.68 152.19 34.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 108.326 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -112.65 91.84 0.61 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.9 -18.56 17.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -120.24 177.83 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.424 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -138.49 163.65 31.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 145.37 123.69 1.62 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.568 1.167 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 54.3 p30 -108.22 -0.87 20.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 0.779 . . . . 0.0 109.339 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 32.2 m-85 -52.51 -31.83 37.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.588 ' CG ' ' CB ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -90.98 -179.82 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.604 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.16 161.38 13.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.634 ' HB3' HD12 ' A' ' 39' ' ' LEU . 0.4 OUTLIER -138.27 140.75 39.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 30.6 m-85 -89.98 -180.0 5.83 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.085 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.642 HD12 ' N ' ' A' ' 36' ' ' GLY . 1.3 pp -56.46 -14.67 3.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.929 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.642 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -81.61 18.81 10.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.128 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.8 OUTLIER 29.93 61.44 0.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.612 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 1.8 p30 -149.91 150.98 32.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.634 HD12 ' HB3' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -116.23 128.44 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.912 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 37.1 p90 -102.18 23.54 11.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 110.968 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.627 ' CD1' HD23 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -95.7 -8.05 35.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -94.15 -60.02 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 108.265 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.416 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.1 OUTLIER -110.08 -59.9 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.452 1.095 . . . . 0.0 108.322 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.494 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.08 15.02 8.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.7 mm -104.1 -62.75 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.9 p -91.97 -10.55 38.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 108.323 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.649 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -99.99 164.84 11.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.912 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 70.09 60.47 0.25 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -84.22 151.4 24.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -91.76 1.86 56.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 111.089 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.6 tpt -52.46 -19.66 2.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.541 1.151 . . . . 0.0 110.921 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.515 ' HB3' HD11 ' A' ' 35' ' ' LEU . 4.3 m120 -90.05 -174.98 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 109.248 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 2.5 mtt -84.99 152.87 23.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 67.7 mmm -53.24 -35.19 59.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 110.981 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -45.17 -35.01 2.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.442 ' CG ' ' N ' ' A' ' 57' ' ' ALA . 4.3 pt-20 -45.03 -43.09 9.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.442 ' N ' ' CG ' ' A' ' 56' ' ' GLU . . . -65.06 -50.83 64.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' ALA . 4.8 m-85 -54.37 -39.79 67.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.27 -54.59 8.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.425 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.0 OUTLIER -49.48 -54.39 18.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.629 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 16.4 m -62.29 -35.09 77.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.973 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -64.15 -53.23 52.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.785 ' NH2' HG21 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -80.96 9.64 6.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.425 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 18.8 t-160 -77.78 -47.39 19.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.6 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.09 -61.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.587 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -95.08 -153.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.587 ' H ' HG12 ' A' ' 66' ' ' VAL . 1.8 p30 -134.96 136.67 42.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.973 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -143.73 140.07 29.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -135.06 130.06 35.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.68 ' N ' HD12 ' A' ' 69' ' ' LEU . 8.4 m80 -144.01 139.96 29.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.601 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.795 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.96 129.92 51.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.99 139.65 27.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.23 5.39 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.85 138.62 27.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 0.751 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 48.7 t80 -68.7 -6.67 27.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.146 . . . . 0.0 111.013 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 9.6 mt-30 -99.61 -15.36 18.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.6 tt -45.14 -61.98 1.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 33.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.566 1.166 . . . . 0.0 110.941 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 48.02 52.72 12.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -115.22 119.45 36.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.095 . . . . 0.0 109.343 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 81' ' ' VAL . 24.6 m -117.3 111.56 35.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.29 119.4 30.02 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tt -115.17 110.45 19.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.189 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.611 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -124.34 120.0 30.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.811 ' OD1' HG13 ' A' ' 101' ' ' VAL . 0.2 OUTLIER -115.01 114.88 25.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.241 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.03 119.98 4.82 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.469 1.106 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -118.07 118.27 31.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 31.4 t70 -147.55 142.11 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.401 1.063 . . . . 0.0 109.334 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.1 tpp180 -155.97 155.04 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -155.08 167.91 28.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.88 -28.95 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -57.46 -28.6 63.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -90.22 143.29 26.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 34.4 m -110.84 -24.65 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.643 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 2.2 mmtt -76.32 -24.89 54.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.711 ' CG ' ' O ' ' A' ' 96' ' ' PHE . 18.4 p90 34.07 79.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -91.15 157.21 24.81 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 111.059 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -6.92 18.65 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.461 1.769 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 53.45 71.12 0.75 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.612 ' HB3' HG22 ' A' ' 102' ' ' ILE . . . -123.83 169.37 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.811 HG13 ' OD1' ' A' ' 85' ' ' ASN . 0.3 OUTLIER -45.15 -35.32 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.612 HG22 ' HB3' ' A' ' 100' ' ' ALA . 7.3 tt -45.32 -38.21 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.94 -48.54 70.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.589 ' O ' HG22 ' A' ' 107' ' ' ILE . 1.2 tm-20 -50.42 -48.04 56.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.468 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.6 OUTLIER -56.69 -35.06 68.03 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 0.0 111.045 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.457 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -38.41 -31.34 0.05 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.481 1.113 . . . . 0.0 109.345 -179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.589 HG22 ' O ' ' A' ' 104' ' ' GLU . 3.2 tt -39.61 -30.08 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.474 HG23 HG23 ' A' ' 107' ' ' ILE . 71.4 p -136.05 -45.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 110.445 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.468 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 11.4 t0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.633 1.208 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.542 0.21 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.95 110.03 5.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.968 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -142.42 138.64 31.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.262 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.962 ' CG2' HD23 ' A' ' 35' ' ' LEU . 9.0 p -118.47 110.87 31.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -120.21 126.95 51.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.3 tp -144.49 120.68 4.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.518 ' O ' HG13 ' A' ' 7' ' ' VAL . 8.6 p -138.91 113.13 7.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.427 1.079 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -132.08 117.73 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -115.17 126.56 54.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.455 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 62.41 49.88 69.94 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.493 1.12 . . . . 0.0 111.055 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.3 OUTLIER 34.09 60.0 0.57 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 0.718 . . . . 0.0 110.261 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.48 128.35 49.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.616 1.197 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -149.52 153.04 36.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.65 44.86 0.44 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -144.06 -179.98 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 110.064 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.438 ' C ' ' N ' ' A' ' 18' ' ' LYS . 4.6 tttp -70.18 -6.87 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 109.244 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.421 ' HA ' ' O ' ' A' ' 37' ' ' GLU . 6.7 m -40.79 -28.32 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 110.073 179.94 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 16' ' ' LYS . 41.3 mttt -50.69 -23.45 2.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -79.11 -167.96 34.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 179.916 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.727 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -96.52 170.7 9.03 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.89 -33.58 75.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.654 HD12 ' HB2' ' A' ' 46' ' ' CYS . 10.0 mt -81.71 -59.75 2.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -149.15 175.38 11.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.331 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -98.94 118.98 6.34 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.83 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.335 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 90.4 m -116.93 162.87 17.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 110.386 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -139.21 126.67 21.64 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.443 ' O ' HD21 ' A' ' 39' ' ' LEU . . . -164.42 143.63 8.71 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -15.0 33.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 0.761 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.406 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 10.9 t80 -79.82 -0.11 33.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.943 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.434 ' HB2' HD21 ' A' ' 39' ' ' LEU . 1.9 m80 -92.1 176.19 6.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.561 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.45 ' HB1' ' ND1' ' A' ' 60' ' ' HIS . . . -106.59 132.14 52.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.481 ' HB2' HH21 ' A' ' 63' ' ' ARG . 0.7 OUTLIER -104.03 150.83 23.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.584 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 10.0 m-85 -122.29 171.99 8.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.546 1.153 . . . . 0.0 110.968 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -51.32 -22.11 2.63 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 179.959 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 35' ' ' LEU . . . -82.34 13.03 42.27 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.421 ' O ' ' HA ' ' A' ' 17' ' ' SER . 7.2 pt-20 39.49 51.51 2.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 0.0 110.32 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 36' ' ' GLY . 41.7 m-20 -139.43 170.41 15.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.443 HD21 ' O ' ' A' ' 28' ' ' GLY . 0.6 OUTLIER -115.48 117.94 31.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.236 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.712 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.04 20.67 18.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 111.038 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.67 -0.13 18.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -96.93 -55.67 2.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.08 . . . . 0.0 108.253 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.509 ' O ' HD12 ' A' ' 45' ' ' ILE . 4.2 p -110.02 -51.94 2.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.438 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 57.79 15.85 3.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.537 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.1 mp -103.51 -62.22 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.654 ' HB2' HD12 ' A' ' 22' ' ' LEU . 13.8 p -91.46 -10.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.727 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.01 164.88 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.712 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.78 65.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.4 134.23 34.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -77.38 1.07 20.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 111.004 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 17.0 ptm -54.32 -23.78 16.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.658 ' ND2' HD11 ' A' ' 35' ' ' LEU . 4.3 m-80 -92.38 -176.61 4.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.454 1.096 . . . . 0.0 109.261 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.408 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.33 166.55 16.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.5 tmm? -65.0 -48.62 73.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -48.16 -38.17 17.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.619 ' HB3' HD12 ' A' ' 35' ' ' LEU . 5.4 mm-40 -45.16 -53.88 7.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.562 1.164 . . . . 0.0 110.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.584 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -35.03 79.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -62.21 -35.68 79.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.563 1.165 . . . . 0.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.46 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 41.3 tptt -45.99 -38.48 7.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.45 ' ND1' ' HB1' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -59.06 -54.17 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.2 m -61.89 -34.99 77.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.403 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.475 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -63.37 -55.07 27.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.481 HH21 ' HB2' ' A' ' 33' ' ' ASP . 0.4 OUTLIER -77.56 9.39 3.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -78.59 -55.24 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.597 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -114.67 -54.15 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.431 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.8 m -94.92 -160.47 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -135.08 130.04 34.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.475 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 2.5 tm-20 -144.98 140.05 27.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 110.317 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.855 ' O ' HD22 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.04 130.07 35.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.117 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.5 t-80 -144.96 140.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.632 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.453 HG23 ' O ' ' A' ' 4' ' ' VAL . 59.3 mt -135.1 129.99 51.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.706 ' O ' HG12 ' A' ' 4' ' ' VAL . 0.9 OUTLIER -145.02 139.82 27.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 109.335 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.0 129.93 5.29 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -144.92 140.03 28.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -61.76 -14.26 30.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 -97.04 -14.65 21.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.572 HD23 ' O ' ' A' ' 77' ' ' LEU . 5.0 tt -46.16 -45.87 16.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 78' ' ' GLY . . . . . 0.461 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 138.1 -9.65 3.58 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.051 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 79' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 12.6 mmt180 81.35 52.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -114.99 120.01 38.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.593 ' O ' HD23 ' A' ' 82' ' ' LEU . 1.2 t -115.08 109.96 30.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 109.333 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.593 HD23 ' O ' ' A' ' 81' ' ' VAL . 51.0 mt -125.01 120.01 30.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.245 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -115.01 110.18 19.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 7' ' ' VAL . 20.6 tptm -124.93 119.92 30.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.263 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -115.11 119.38 36.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.434 1.084 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.02 119.61 4.7 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -121.22 113.55 20.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 0.751 . . . . 0.0 110.348 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.24 139.55 22.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.663 ' C ' HD22 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -139.05 120.39 14.87 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 110.329 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.663 HD22 ' C ' ' A' ' 89' ' ' ARG . 3.3 mm? -131.92 169.56 16.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -24.56 63.61 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -72.78 -19.72 61.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.157 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 87.1 m-85 -114.59 144.13 43.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.461 ' O ' ' CE1' ' A' ' 96' ' ' PHE . 15.6 m -103.18 -34.16 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.545 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.05 -26.03 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.545 ' CG ' ' O ' ' A' ' 95' ' ' LYS . 15.1 p90 40.37 62.18 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 68.38 172.47 7.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -40.8 0.77 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.553 1.817 . . . . 0.0 110.943 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 127.2 -84.18 0.34 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -119.56 173.15 7.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 0.745 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 94.0 t -61.4 -48.77 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 14.1 pt -46.02 -35.09 2.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 109.221 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 50.8 mmtt -64.88 -54.99 22.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -35.14 2.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.473 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.2 OUTLIER -47.31 -38.45 12.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -39.78 -31.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.795 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -42.65 -28.46 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.412 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.0 OUTLIER -136.51 -57.26 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.379 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.473 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.448 0.166 . . . . 0.0 111.048 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.1 p -140.44 131.26 25.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.453 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 1.5 pm0 -145.0 131.95 20.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 72' ' ' ASP . 8.1 p -115.75 126.06 73.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.592 1.182 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.0 p30 -140.2 138.32 35.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.351 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.595 ' HB ' HD23 ' A' ' 35' ' ' LEU . 4.2 tp -137.66 135.08 46.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 4.8 p -143.83 119.73 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.6 t -136.98 110.09 8.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.5 111.49 20.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.916 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.18 8.25 33.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 35.3 ttt-85 49.92 59.11 4.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 0.763 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -109.49 154.99 21.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.08 155.38 43.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.03 61.75 0.03 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 52.9 p -147.86 -179.92 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 0.725 . . . . 0.0 110.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -83.49 16.01 2.8 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.1 p -82.24 12.18 4.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.987 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -83.62 -27.88 28.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.386 1.054 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' O ' ' A' ' 39' ' ' LEU . . . -77.8 -148.83 3.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.471 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 1.3 m -88.52 172.09 9.59 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -75.6 -31.62 59.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.459 HD13 ' HA ' ' A' ' 22' ' ' LEU . 2.0 mm? -84.72 -59.75 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.6 p -115.4 172.8 6.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.347 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -140.64 78.71 0.29 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.44 1.088 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -43.12 4.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.582 0.813 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.635 HG22 ' H ' ' A' ' 27' ' ' TRP . 30.5 m -90.11 178.69 6.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.455 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.635 ' H ' HG22 ' A' ' 26' ' ' THR . 7.0 p-90 -145.0 165.63 27.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 108.026 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 167.94 83.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.9 p30 -77.05 -3.23 38.08 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 0.762 . . . . 0.0 109.368 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 94.8 m-85 -58.98 -25.28 63.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.71 ' CG ' ' CG ' ' A' ' 41' ' ' PHE . 0.1 OUTLIER -110.34 -179.86 3.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -103.27 170.3 8.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 44.0 p-10 -117.29 159.71 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.446 ' O ' ' N ' ' A' ' 37' ' ' GLU . 22.8 m-85 -90.9 177.02 6.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.971 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.595 HD23 ' HB ' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -51.36 -23.36 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.217 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -86.14 14.73 52.65 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.537 ' OE1' HD12 ' A' ' 82' ' ' LEU . 10.4 pt-20 40.04 66.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.776 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -144.71 145.6 31.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.44 HD11 ' HB3' ' A' ' 41' ' ' PHE . 1.4 tm? -105.91 121.22 43.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.756 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 14.7 p90 -104.6 -15.72 15.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 111.024 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.71 ' CG ' ' CG ' ' A' ' 31' ' ' HIS . 52.7 t80 -59.6 -14.38 13.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 110.973 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -68.05 -59.67 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 108.328 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.449 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 92.5 m -110.14 -60.1 1.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 108.307 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.515 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 76.37 14.95 2.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.446 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.7 mp -103.68 -62.41 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.446 ' N ' HG22 ' A' ' 45' ' ' ILE . 28.1 p -94.83 -10.59 30.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 108.354 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.471 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.99 169.27 9.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.756 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 68.63 64.19 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.424 1.077 . . . . 0.0 109.324 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.02 145.24 28.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -77.46 -13.86 59.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.33 -21.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.093 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.414 ' HB3' ' CD ' ' A' ' 56' ' ' GLU . 5.7 m120 -87.29 173.66 9.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 2.4 ttm -85.03 158.45 20.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.926 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 55' ' ' ASP . 5.1 ptt? -64.65 -42.55 95.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.421 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.0 OUTLIER -45.29 -35.31 3.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 109.368 179.945 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.453 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 6.3 mt-10 -45.36 -46.88 13.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -65.0 -44.99 87.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.251 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -47.42 -41.13 19.53 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 111.011 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.505 ' HE3' HG21 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.27 -45.28 11.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.371 1.045 . . . . 0.0 109.275 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.465 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 8.2 t60 -54.62 -54.71 37.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.412 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 24.2 m -64.78 -35.4 80.96 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.438 1.086 . . . . 0.0 110.35 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.761 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -61.65 -53.5 55.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -74.88 10.25 1.52 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.436 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.0 t60 -74.91 -61.44 1.88 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.577 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.69 -53.94 2.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.743 HG13 ' N ' ' A' ' 67' ' ' ASP . 0.4 OUTLIER -95.27 -161.49 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.743 ' N ' HG13 ' A' ' 66' ' ' VAL . 3.1 p-10 -136.57 137.47 40.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.761 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 52.5 mm-40 -144.83 139.99 28.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.362 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.823 ' O ' HD13 ' A' ' 107' ' ' ILE . 2.1 pt? -134.93 129.95 35.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -145.0 140.08 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.608 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.724 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -135.17 130.38 51.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.68 ' O ' HG12 ' A' ' 4' ' ' VAL . 13.7 m-20 -144.86 139.94 28.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 132.36 6.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.519 1.137 . . . . 0.0 110.985 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.44 ' HB2' HD13 ' A' ' 77' ' ' LEU . 1.7 t30 -143.58 137.96 28.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.743 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.9 p90 -61.4 -12.42 14.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.949 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -107.09 -8.34 16.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.44 HD13 ' HB2' ' A' ' 74' ' ' ASN . 3.1 tp -54.42 -43.39 71.49 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 148.79 -19.16 1.26 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 79' ' ' ARG . . . . . 0.524 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 2.4 ttt-85 86.56 52.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -120.48 119.98 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.453 ' HA ' ' O ' ' A' ' 3' ' ' GLU . 2.4 p -115.03 110.01 30.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.25 -179.901 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.537 HD12 ' OE1' ' A' ' 37' ' ' GLU . 4.5 mm? -119.19 119.99 35.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 62.6 tp -115.05 110.12 19.09 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.219 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -124.28 119.98 30.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.503 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -114.98 110.0 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -119.38 119.62 4.35 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.484 1.115 . . . . 0.0 110.949 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -116.78 116.87 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 110.327 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -150.71 117.62 5.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.238 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -139.29 134.78 33.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -119.25 158.62 25.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.244 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.38 -8.54 54.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.355 179.914 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -80.56 4.52 18.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 111.055 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.6 m-30 -110.67 142.84 42.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 111.038 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 80.6 t -93.33 -30.64 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.33 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 58.87 56.54 4.03 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 110.965 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -135.03 117.24 1.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.588 1.18 . . . . 0.0 111.053 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 160.11 40.66 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -125.9 95.99 0.47 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -91.65 175.09 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.758 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.503 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 10.3 m -53.66 -41.17 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.494 ' CG2' ' N ' ' A' ' 103' ' ' LYS . 1.2 tp -64.69 -51.72 63.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.494 ' N ' ' CG2' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -60.35 -45.94 91.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.862 ' O ' HG22 ' A' ' 107' ' ' ILE . 14.2 tt0 -51.51 -37.07 47.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -65.0 -35.04 79.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 110.956 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.444 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -36.85 -35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.862 HG22 ' O ' ' A' ' 104' ' ' GLU . 1.1 tp -39.7 -34.41 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 76.8 p -136.07 -45.25 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.4 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.539 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.0 mtp . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.514 0.197 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.403 ' O ' ' CA ' ' A' ' 73' ' ' GLY . 0.0 OUTLIER -127.31 116.56 20.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.938 -179.948 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.488 ' O ' HG23 ' A' ' 81' ' ' VAL . 4.1 pt-20 -144.87 127.65 16.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.9 p -114.96 123.02 70.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.85 ' OD1' HD13 ' A' ' 71' ' ' ILE . 1.8 m-80 -129.22 119.35 23.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.674 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -133.78 136.77 53.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.447 ' O ' HG13 ' A' ' 7' ' ' VAL . 9.0 p -143.69 118.51 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.637 ' CG2' ' HZ1' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -129.74 123.04 56.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -136.87 118.6 15.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.432 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 100.43 22.1 11.99 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.145 . . . . 0.0 110.989 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.432 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 35.87 59.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 0.74 . . . . 0.0 110.285 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.672 ' N ' HH21 ' A' ' 63' ' ' ARG . 0.0 OUTLIER -123.86 154.37 39.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB2' ' CE ' ' A' ' 18' ' ' LYS . . . -111.04 145.21 38.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.394 1.059 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.13 24.13 0.46 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.102 . . . . 0.0 110.959 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.9 t -151.07 161.88 41.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.004 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -71.88 -4.22 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 95.1 p -47.06 -34.63 6.0 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.584 ' CE ' ' HB2' ' A' ' 13' ' ' ALA . 4.1 mmtt -53.93 -23.8 14.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.613 ' HA2' HG22 ' A' ' 26' ' ' THR . . . -68.28 -116.49 0.02 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.8 m -135.35 162.57 32.23 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.54 -57.19 13.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.435 HD22 ' HA ' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.76 -59.76 4.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 109.394 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -142.58 170.34 15.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.8 96.11 0.19 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.87 -6.19 15.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 0.785 . . . . 0.0 109.354 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.687 HG21 ' SG ' ' A' ' 42' ' ' CYS . 9.2 t -105.94 -179.98 4.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.385 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -151.22 154.17 36.33 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.44 ' O ' ' NZ ' ' A' ' 18' ' ' LYS . . . 173.4 124.69 0.8 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.555 1.159 . . . . 0.0 110.964 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HA ' ' NZ ' ' A' ' 18' ' ' LYS . 18.4 t0 -94.99 -7.78 38.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 0.816 . . . . 0.0 109.366 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 72.6 m-85 -79.31 0.03 30.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.567 ' CB ' HD11 ' A' ' 39' ' ' LEU . 3.0 m-70 -108.85 170.72 7.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.604 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -123.67 127.32 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.413 ' OD1' ' N ' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -99.43 165.23 11.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.14 . . . . 0.0 109.316 179.914 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.481 ' HB3' ' CA ' ' A' ' 56' ' ' GLU . 2.5 m-85 -124.44 179.43 4.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.755 HD23 ' HD3' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -56.1 -17.05 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.043 . . . . 0.0 109.355 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -76.12 4.67 46.2 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.486 1.116 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 44.76 53.76 7.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.548 0.793 . . . . 0.0 110.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -150.03 173.91 13.32 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.654 HD13 ' H ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -137.84 118.81 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.728 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -104.48 19.97 19.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.984 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.654 ' H ' HD13 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -108.39 -0.19 20.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.687 ' SG ' HG21 ' A' ' 26' ' ' THR . 0.0 OUTLIER -103.05 -59.92 1.63 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.412 ' C ' ' CG ' ' A' ' 44' ' ' ASP . 1.2 m -105.81 -53.58 2.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.323 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.412 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 62.53 15.03 7.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 11.1 mm -104.02 -61.27 2.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.47 1.107 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 20.3 p -90.68 -10.7 42.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.1 169.76 8.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.728 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 77.75 64.97 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 21.3 mm-40 -84.03 140.78 31.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 110.254 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -78.09 -8.2 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.597 1.185 . . . . 0.0 110.984 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -71.12 -5.58 32.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.7 m120 -100.45 170.77 8.17 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.492 ' O ' ' HB2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.08 160.01 20.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.074 . . . . 0.0 111.017 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -35.16 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -44.98 -35.76 3.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.492 ' HB2' ' O ' ' A' ' 53' ' ' MET . 1.3 mp0 -44.94 -54.88 6.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.24 -52.65 57.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.41 -47.31 13.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.401 1.063 . . . . 0.0 110.936 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.755 ' HD3' HD23 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -45.25 -48.27 12.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.478 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -47.49 -55.07 9.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.586 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.478 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.7 m -54.59 -35.37 63.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.46 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.537 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -75.38 -47.45 27.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.672 HH21 ' N ' ' A' ' 12' ' ' GLU . 7.0 ttt180 -73.41 8.24 1.87 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.133 . . . . 0.0 110.31 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.441 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.4 t60 -80.02 -54.41 5.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.581 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.658 ' OD1' HG13 ' A' ' 66' ' ' VAL . 1.3 p30 -115.02 -53.94 2.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.658 HG13 ' OD1' ' A' ' 65' ' ' ASN . 20.6 m -94.93 -158.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -135.14 139.94 45.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.771 ' C ' HD13 ' A' ' 69' ' ' LEU . 13.9 mt-10 -138.83 140.01 38.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.808 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.05 130.01 34.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 46.7 m-70 -144.95 140.03 27.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 109.591 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.85 HD13 ' OD1' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -134.98 129.97 51.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.721 ' N ' HD12 ' A' ' 71' ' ' ILE . 6.0 t70 -144.99 139.97 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' GLY . . . . . 0.403 ' CA ' ' O ' ' A' ' 2' ' ' SER . . . -134.97 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -145.01 139.85 27.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.638 0.846 . . . . 0.0 109.241 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -73.09 -3.0 23.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -109.64 -15.03 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.371 1.045 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.5 tp -45.02 -64.86 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 150.62 34.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 47.83 53.03 11.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.763 . . . . 0.0 110.371 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -115.56 113.63 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.587 ' C ' HD22 ' A' ' 82' ' ' LEU . 2.7 p -124.92 111.16 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.736 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.4 OUTLIER -125.02 119.86 29.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 22.1 tp -115.49 112.03 21.64 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.449 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.9 OUTLIER -124.56 120.02 30.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 6.5 p-10 -115.05 120.0 38.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.248 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.9 119.56 4.69 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.52 1.138 . . . . 0.0 111.042 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' A' ' 99' ' ' GLY . 7.3 mt-10 -121.89 119.96 33.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.399 0.705 . . . . 0.0 110.306 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -120.11 116.32 25.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.54 ' NH2' ' CD1' ' A' ' 93' ' ' TYR . 3.0 mmp_? -135.96 141.81 44.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.246 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.4 mt -143.01 159.47 42.18 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.408 1.068 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.84 -25.02 2.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -66.72 -29.18 69.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.982 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.54 ' CD1' ' NH2' ' A' ' 89' ' ' ARG . 2.1 m-85 -84.81 126.85 33.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.563 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 30.9 m -103.89 -1.24 9.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.559 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -83.96 -25.5 30.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.563 ' CE2' ' O ' ' A' ' 94' ' ' VAL . 14.1 p90 40.3 46.25 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.117 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 97' ' ' GLY . . . . . 0.444 ' O ' ' NH1' ' A' ' 89' ' ' ARG . . . -108.33 102.72 1.76 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.454 1.096 . . . . 0.0 111.038 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 104.08 1.84 Allowed 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.531 1.806 . . . . 0.0 111.008 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 99' ' ' GLY . . . . . 0.491 ' O ' ' CG ' ' A' ' 87' ' ' GLU . . . -43.86 100.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.461 1.1 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.75 167.62 11.0 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.456 0.739 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.48 ' O ' ' HB3' ' A' ' 104' ' ' GLU . 16.2 m -45.28 -36.87 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 1.7 mm -47.19 -39.47 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.324 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.03 -38.06 64.77 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.48 ' HB3' ' O ' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -63.2 -49.76 72.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.621 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -45.42 -35.0 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 111.002 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.536 ' O ' ' C ' ' A' ' 107' ' ' ILE . 5.9 mttt -57.35 -14.99 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.672 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -30.12 -39.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.291 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 106' ' ' LYS . 13.6 t -175.86 -35.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 110.399 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.565 0.221 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.9 m -115.72 127.41 55.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.026 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.81 ' HG2' HG23 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -144.96 131.08 19.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 82' ' ' LEU . 0.8 OUTLIER -128.8 114.45 33.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.9 p30 -143.05 123.18 13.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.615 ' CG1' HD23 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -145.08 123.97 5.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 1.032 HG23 HD22 ' A' ' 69' ' ' LEU . 9.8 p -115.34 133.05 62.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.835 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 58.5 t -123.93 111.02 27.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -114.96 110.14 19.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.498 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 86.92 53.6 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.446 1.091 . . . . 0.0 111.042 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 29.91 52.89 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 0.776 . . . . 0.0 110.328 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -84.01 124.67 31.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.37 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -144.48 138.48 27.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -171.64 35.05 0.15 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.565 1.166 . . . . 0.0 111.019 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.2 p -124.89 179.89 4.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.757 . . . . 0.0 110.008 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -75.23 -2.7 29.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.1 p -47.65 -29.82 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.584 ' HD3' ' CD1' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -56.86 -17.46 9.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.409 ' HA3' ' HA2' ' A' ' 24' ' ' GLY . . . -101.13 -164.28 27.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.46 1.1 . . . . 0.0 111.024 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.552 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -90.86 171.44 9.31 Favored 'General case' 0 C--N 1.324 -0.521 0 N-CA-C 108.361 -0.978 . . . . 0.0 108.361 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.576 ' HB2' ' OD1' ' A' ' 38' ' ' ASP . . . -68.28 -43.81 76.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.456 1.097 . . . . 0.0 109.27 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.9 mp -69.91 -59.89 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 74.0 m -134.82 157.24 47.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.241 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.409 ' HA2' ' HA3' ' A' ' 19' ' ' GLY . . . -129.37 84.43 0.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.459 1.099 . . . . 0.0 110.965 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -21.46 12.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 0.0 109.297 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.446 HG22 ' N ' ' A' ' 27' ' ' TRP . 88.0 m -92.74 169.05 10.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.584 ' CD1' ' HD3' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -146.18 113.75 6.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 0.0 107.958 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.402 ' HA3' ' ND1' ' A' ' 31' ' ' HIS . . . -130.69 123.18 3.8 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.045 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -97.99 -35.36 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -74.05 -1.06 18.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.503 ' HB2' HD21 ' A' ' 39' ' ' LEU . 27.6 m170 -90.01 172.34 8.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 109.587 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.644 ' HA ' ' CE1' ' A' ' 60' ' ' HIS . . . -95.67 150.24 20.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.446 ' HA ' HD12 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -102.15 162.28 13.03 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.871 ' CE1' ' HB2' ' A' ' 57' ' ' ALA . 1.1 t80 -123.37 147.52 46.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.615 HD23 ' CG1' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -50.23 -24.42 2.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.464 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.75 36.52 3.44 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.464 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.8 pm0 33.23 57.3 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 0.757 . . . . 0.0 110.274 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.576 ' OD1' ' HB2' ' A' ' 21' ' ' ALA . 11.4 t70 -149.99 158.5 44.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.503 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.0 OUTLIER -109.37 117.9 35.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.74 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -104.92 3.96 31.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 111.04 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -109.86 -0.17 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.418 1.074 . . . . 0.0 111.032 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.5 p -78.97 -58.33 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.297 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.447 ' O ' HD12 ' A' ' 45' ' ' ILE . 30.3 p -110.12 -45.33 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 108.282 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.423 ' N ' ' SG ' ' A' ' 43' ' ' CYS . 22.8 t70 59.35 15.32 4.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.589 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.98 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.589 ' N ' HG22 ' A' ' 45' ' ' ILE . 22.6 p -97.91 -10.2 24.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.31 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.645 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 170.03 8.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.74 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 80.01 64.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.342 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -84.08 150.64 25.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.388 1.055 . . . . 0.0 110.332 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 0.8 15.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 7.3 mtp -52.15 -34.86 46.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.415 1.072 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -106.81 -177.66 3.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.467 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 3.6 ttm -100.67 170.03 8.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 111.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.0 mpp? -65.01 -43.37 92.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.555 ' HA ' ' CD2' ' A' ' 58' ' ' PHE . 9.9 m-20 -45.15 -40.2 6.84 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.506 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 0.9 OUTLIER -45.0 -51.01 10.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.871 ' HB2' ' CE1' ' A' ' 34' ' ' PHE . . . -64.99 -51.02 64.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.555 ' CD2' ' HA ' ' A' ' 55' ' ' ASP . 10.8 m-30 -45.11 -39.26 5.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.589 ' HZ1' HD11 ' A' ' 6' ' ' ILE . 5.2 tmtt? -45.0 -35.05 2.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.644 ' CE1' ' HA ' ' A' ' 32' ' ' ALA . 81.9 t60 -64.91 -48.03 75.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.635 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.1 m -45.18 -36.47 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.442 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.706 ' HB3' ' HB3' ' A' ' 68' ' ' GLU . . . -84.27 -47.97 10.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.835 ' CZ ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -65.66 -4.04 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.356 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.537 ' ND1' ' CE1' ' A' ' 60' ' ' HIS . 0.3 OUTLIER -75.09 -55.27 5.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.659 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -115.11 -49.12 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.563 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.3 t -94.92 -153.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.563 ' H ' HG12 ' A' ' 66' ' ' VAL . 35.1 t70 -137.57 134.51 35.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.706 ' HB3' ' HB3' ' A' ' 62' ' ' ALA . 0.7 OUTLIER -144.81 140.0 28.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 1.032 HD22 HG23 ' A' ' 7' ' ' VAL . 0.0 OUTLIER -134.97 130.0 35.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.407 ' ND1' HG12 ' A' ' 107' ' ' ILE . 3.6 t60 -140.83 140.0 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.564 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.418 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.94 130.01 51.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -145.01 139.98 27.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.01 5.31 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.46 1.1 . . . . 0.0 110.955 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -145.02 132.66 20.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 2.8 p90 -69.2 -5.28 21.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -110.56 -11.06 14.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 110.23 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.9 tp -50.0 -65.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 166.15 28.09 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 5.1 mmm-85 47.9 53.09 11.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.589 0.817 . . . . 0.0 110.302 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -116.82 119.08 34.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.81 HG23 ' HG2' ' A' ' 3' ' ' GLU . 11.3 p -118.26 110.06 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.791 HD22 ' C ' ' A' ' 81' ' ' VAL . 2.3 mm? -121.47 120.03 33.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.79 109.93 18.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -124.96 120.03 30.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.409 ' O ' ' CG ' ' A' ' 85' ' ' ASN . 7.9 p-10 -115.04 112.03 22.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.85 119.95 4.51 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.0 118.04 26.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 0.788 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -136.41 116.35 13.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.19 152.74 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mp -135.83 157.25 47.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.95 -25.87 65.54 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.127 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.79 -10.27 35.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -98.21 144.52 27.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.967 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 7.7 p -104.68 -16.28 7.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.211 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.523 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -96.63 -41.22 8.63 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.565 1.166 . . . . 0.0 109.289 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.4 p90 36.36 53.2 0.98 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.145 . . . . 0.0 110.961 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -92.23 112.31 4.19 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.485 1.115 . . . . 0.0 111.005 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 108.3 2.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.503 1.791 . . . . 0.0 110.969 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -47.6 96.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.57 1.169 . . . . 0.0 111.008 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -86.66 153.5 21.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 0.728 . . . . 0.0 109.337 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 11.1 m -49.14 -38.48 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.401 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.8 OUTLIER -64.9 -52.06 58.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 109.373 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.496 ' O ' ' CG ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -45.34 -51.37 11.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -46.87 -52.62 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -45.04 -35.1 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.974 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -48.03 -24.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.517 1.136 . . . . 0.0 109.277 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 106' ' ' LYS . 9.1 tp -38.44 -38.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 6.9 t -138.34 -45.89 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.415 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.1 ttm . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.455 0.169 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.9 p -116.77 116.8 28.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -136.0 136.41 40.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.585 HG23 HD23 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.04 121.41 67.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.776 ' C ' HD12 ' A' ' 6' ' ' ILE . 11.4 p30 -144.23 125.61 14.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.961 HD13 HD23 ' A' ' 35' ' ' LEU . 4.6 mp -141.21 118.1 7.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 7.3 p -118.36 129.93 73.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.446 HG23 ' HB3' ' A' ' 63' ' ' ARG . 1.5 m -136.46 110.28 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -123.38 114.56 20.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 71.56 53.03 10.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 110.997 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.796 ' HA ' HH21 ' A' ' 63' ' ' ARG . 17.8 ttp-105 39.46 59.92 1.68 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.46 ' OE2' ' N ' ' A' ' 87' ' ' GLU . 12.6 tt0 -84.02 128.59 34.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.312 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.43 171.24 9.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.47 54.35 0.24 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.387 1.054 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -154.15 179.93 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 0.784 . . . . 0.0 110.007 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -82.49 11.6 5.47 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.693 ' O ' HD13 ' A' ' 39' ' ' LEU . 39.0 p -80.43 -11.41 59.69 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.986 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.651 ' HZ2' ' HA ' ' A' ' 29' ' ' ASP . 8.5 mmmt -69.96 -49.83 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.145 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.44 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -72.84 -152.97 1.96 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 88.0 m -94.88 170.55 9.35 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.434 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -67.93 -49.31 62.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 22' ' ' LEU . 0.3 OUTLIER -51.89 -59.53 4.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 31.7 p -141.07 138.79 33.84 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.7 75.89 1.43 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.92 -25.01 10.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.502 0.766 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.44 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 40.9 m -90.0 166.54 13.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.438 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -150.47 144.17 25.22 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.983 -1.118 . . . . 0.0 107.983 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.877 ' O ' HD21 ' A' ' 39' ' ' LEU . . . 178.32 94.67 0.09 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.611 1.195 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.651 ' HA ' ' HZ2' ' A' ' 18' ' ' LYS . 6.6 p-10 -72.4 -27.29 62.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.767 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 42.8 m-85 -58.97 -16.98 20.65 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.974 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.476 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 0.8 OUTLIER -96.83 176.41 5.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.627 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.573 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -105.05 146.93 28.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.45 140.5 35.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 40' ' ' PHE . 5.8 m-85 -97.59 -179.95 4.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.908 -179.912 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.961 HD23 HD13 ' A' ' 6' ' ' ILE . 8.1 mt -69.09 -10.72 59.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -91.81 12.91 68.19 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.4 ' CG ' ' HB3' ' A' ' 17' ' ' SER . 1.4 tt0 44.71 55.8 5.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 0.716 . . . . 0.0 110.335 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.434 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 2.6 p30 -149.65 173.83 13.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.877 HD21 ' O ' ' A' ' 28' ' ' GLY . 1.1 mp -122.8 119.33 30.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.168 . . . . 0.0 109.256 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 34' ' ' PHE . 0.5 OUTLIER -105.25 21.51 17.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.987 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.476 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 25.6 t80 -109.79 0.06 18.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -107.33 -55.14 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 108.255 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.433 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -106.15 -58.81 1.87 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 108.328 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.444 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 59.07 15.14 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 17.4 mt -103.89 -62.75 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 40.4 t -90.42 -12.82 36.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 108.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.625 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.01 168.51 9.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.48 65.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -85.24 153.69 22.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -75.95 1.68 14.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.1 mtm -72.05 -3.39 22.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.443 ' HB2' ' OE1' ' A' ' 56' ' ' GLU . 67.2 m-20 -99.38 163.07 12.68 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.405 ' O ' ' CD ' ' A' ' 56' ' ' GLU . 2.4 tpp -100.86 157.69 16.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 38.9 mmt -51.49 -34.95 38.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.03 -34.91 2.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.695 ' HG2' ' N ' ' A' ' 57' ' ' ALA . 0.2 OUTLIER -45.04 -34.96 2.73 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.505 1.128 . . . . 0.0 110.244 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.695 ' N ' ' HG2' ' A' ' 56' ' ' GLU . . . -65.04 -49.46 70.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.418 ' O ' HG22 ' A' ' 61' ' ' THR . 1.2 m-30 -62.31 -35.15 78.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.498 ' HE3' HG22 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.03 -42.81 8.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.573 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.3 OUTLIER -64.85 -54.96 22.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 109.606 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.494 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER -58.86 -34.99 72.22 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.147 . . . . 0.0 110.426 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.607 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -57.9 -54.61 45.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.796 HH21 ' HA ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -89.15 10.0 23.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 3.7 t60 -75.02 -58.81 3.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.646 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.15 -55.85 2.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.478 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.1 m -94.98 -152.99 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.478 ' N ' HG23 ' A' ' 66' ' ' VAL . 6.6 m-20 -139.37 131.96 28.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.607 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.8 tp10 -144.95 140.03 27.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.946 HD12 HG21 ' A' ' 107' ' ' ILE . 1.3 tm? -135.0 131.52 37.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.636 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -144.7 139.98 28.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.619 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 2.3 tt -134.96 130.17 51.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -144.94 139.83 27.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.16 5.36 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -144.89 135.03 24.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.398 0.705 . . . . 0.0 109.296 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.4 t80 -62.45 -11.44 15.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.02 -6.92 23.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.473 ' CD2' ' HB2' ' A' ' 80' ' ' ASN . 5.8 tt -48.68 -64.09 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 147.56 37.41 0.05 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.585 1.178 . . . . 0.0 111.048 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 48.08 52.95 12.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 110.228 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.527 ' OD1' HD21 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.56 117.04 29.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.419 ' O ' HD13 ' A' ' 82' ' ' LEU . 2.0 p -121.85 110.66 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.585 HD23 HG23 ' A' ' 4' ' ' VAL . 2.8 mm? -123.1 119.93 31.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 109.205 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.471 HD12 HD21 ' A' ' 5' ' ' ASN . 0.2 OUTLIER -115.12 109.98 18.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.928 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.403 ' CD ' HG23 ' A' ' 6' ' ' ILE . 4.4 tttt -124.89 119.83 29.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.617 1.198 . . . . 0.0 109.342 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 39.6 t-20 -115.48 118.4 33.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.77 118.42 4.0 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 87' ' ' GLU . . . . . 0.513 ' O ' ' OE1' ' A' ' 87' ' ' GLU . 0.5 OUTLIER -124.96 119.97 30.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 0.719 . . . . 0.0 110.334 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -142.17 150.69 41.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.278 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.539 ' C ' HD23 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -134.73 133.96 40.5 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 110.215 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -149.38 157.51 43.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -33.55 75.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 23.1 t80 -57.84 -28.77 64.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -87.2 138.48 31.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -95.28 -10.77 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.485 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.2 mttt -94.59 -62.79 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.6 p90 33.51 57.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.026 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -162.67 -70.34 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.455 1.097 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 98' ' ' PRO . . . . . 0.407 ' HA ' ' HD3' ' A' ' 103' ' ' LYS . 18.4 Cg_endo -75.03 58.63 4.97 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.584 1.834 . . . . 0.0 111.009 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -110.15 36.98 3.97 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.04 162.62 12.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.1 p -63.77 -35.21 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.416 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -64.62 -41.27 91.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.407 ' HD3' ' HA ' ' A' ' 98' ' ' PRO . 0.0 OUTLIER -65.02 -34.97 79.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 109.301 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -44.96 -35.04 2.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.416 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 3.8 m-85 -45.05 -35.35 2.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 111.031 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 108' ' ' THR . 0.3 OUTLIER -39.54 -41.75 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.581 1.175 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.946 HG21 HD12 ' A' ' 69' ' ' LEU . 1.2 pp -38.24 -31.79 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.219 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 107' ' ' ILE . 4.7 p -155.5 -68.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.369 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 120.44 0.162 . . . . 0.0 111.058 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.01 139.9 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.731 ' H ' HG12 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -135.37 120.92 19.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.29 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.56 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.3 p -130.42 122.03 52.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.368 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.06 110.8 5.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.577 1.173 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.917 HD11 ' HB2' ' A' ' 82' ' ' LEU . 4.3 mp -135.2 114.53 16.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.913 HG11 ' HB3' ' A' ' 69' ' ' LEU . 22.6 t -143.48 139.05 26.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.1 t -116.26 128.24 73.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 35.6 m-20 -118.23 113.66 21.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.084 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.93 32.74 48.37 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.531 1.145 . . . . 0.0 110.963 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.8 mtm180 41.84 58.46 2.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 0.806 . . . . 0.0 110.263 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.93 132.0 56.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.608 1.193 . . . . 0.0 110.296 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.423 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -140.59 149.4 42.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -150.9 49.16 0.55 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.463 1.102 . . . . 0.0 111.062 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 44.7 p -155.88 -179.94 8.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.586 0.815 . . . . 0.0 110.01 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.37 9.89 8.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.7 p -58.43 -15.59 11.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.811 ' HA ' HD11 ' A' ' 39' ' ' LEU . 21.9 mmtm -76.47 -0.7 23.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.433 ' CA ' ' HA2' ' A' ' 24' ' ' GLY . . . -78.47 -120.75 0.26 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.653 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 0.1 OUTLIER -146.32 165.97 27.71 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.422 ' HA ' ' OD1' ' A' ' 38' ' ' ASP . . . -60.54 -42.99 97.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.416 HD23 ' HA ' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -96.01 -55.51 2.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' CYS . 0.5 OUTLIER -100.19 179.98 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 108.35 179.941 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' GLY . . . . . 0.433 ' HA2' ' CA ' ' A' ' 19' ' ' GLY . . . -172.93 64.3 0.13 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.526 1.141 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.03 -40.28 4.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -92.82 131.43 37.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.445 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -132.38 157.51 44.33 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.496 1.123 . . . . 0.0 108.019 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -176.46 165.64 36.1 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.586 1.179 . . . . 0.0 111.022 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.6 p30 -110.06 -0.07 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 0.775 . . . . 0.0 109.322 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 2.3 p90 -76.11 -18.67 59.05 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.667 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 1.4 p-80 -109.27 160.12 16.4 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.444 1.09 . . . . 0.0 109.54 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.409 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -100.49 135.93 41.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.21 152.87 22.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 109.362 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.599 ' CD2' ' OE2' ' A' ' 56' ' ' GLU . 7.0 m-30 -102.14 179.99 4.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 110.937 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.584 ' O ' HD13 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -61.18 -20.4 62.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' OD1' ' A' ' 38' ' ' ASP . . . -88.36 32.17 4.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.414 ' C ' ' O ' ' A' ' 36' ' ' GLY . 15.3 pt-20 37.41 39.66 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 0.781 . . . . 0.0 110.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.547 ' C ' HD13 ' A' ' 39' ' ' LEU . 51.5 m-20 -149.98 160.19 43.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.845 ' N ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -127.31 138.78 53.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.731 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -105.08 4.99 32.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -78.26 -0.01 27.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 110.958 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.6 p -96.42 -59.97 1.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.512 ' HB3' HG22 ' A' ' 45' ' ' ILE . 78.0 m -110.11 -60.06 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.571 1.169 . . . . 0.0 108.195 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.504 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 74.94 14.92 3.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.526 HG23 ' N ' ' A' ' 46' ' ' CYS . 1.6 tp -104.02 -55.02 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.238 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.526 ' N ' HG23 ' A' ' 45' ' ' ILE . 32.0 p -99.68 -10.04 22.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 108.221 -179.86 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.653 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.82 170.03 8.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.381 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.731 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.41 62.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.233 179.912 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -89.93 146.67 24.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.35 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 15.1 t80 -74.97 0.19 16.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 28.6 ttp -53.57 -30.15 40.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.387 1.055 . . . . 0.0 110.94 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -98.65 179.05 4.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.544 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.89 152.53 22.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 111.038 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 8.8 tmm? -53.35 -34.92 59.44 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.159 . . . . 0.0 110.967 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -45.09 -34.97 2.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.599 ' OE2' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -44.92 -39.35 5.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 1.171 . . . . 0.0 110.334 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.43 ' N ' ' OE2' ' A' ' 56' ' ' GLU . . . -65.04 -52.84 53.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.246 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' ALA . 0.2 OUTLIER -54.01 -38.81 65.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.452 1.095 . . . . 0.0 110.977 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.427 ' NZ ' HG13 ' A' ' 7' ' ' VAL . 2.1 tppt? -48.51 -52.66 21.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.519 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -48.53 -54.94 12.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 0.0 109.59 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.1 m -64.99 -35.05 79.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 110.425 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.894 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -63.29 -52.45 61.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.1 9.99 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -80.31 -50.47 10.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.59 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -60.99 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.355 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.657 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -95.11 -157.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.657 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.8 OUTLIER -135.1 140.06 45.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.24 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.894 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 3.1 mt-10 -144.37 140.04 28.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.268 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.913 ' HB3' HG11 ' A' ' 7' ' ' VAL . 0.4 OUTLIER -135.01 130.45 35.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -144.62 140.06 28.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.518 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.461 HG22 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -135.04 130.22 51.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -144.86 140.04 28.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' GLY . . . . . 0.401 ' C ' ' OD1' ' A' ' 74' ' ' ASN . . . -135.13 130.07 5.32 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 73' ' ' GLY . 0.5 OUTLIER -144.84 139.96 28.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 0.8 . . . . 0.0 109.316 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.441 ' CD1' ' C ' ' A' ' 75' ' ' TYR . 0.1 OUTLIER -70.43 -4.03 20.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 76' ' ' GLN . . . . . 0.424 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 4.0 tp-100 -109.08 -10.74 15.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 0.0 110.282 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.2 tt -45.11 -58.99 2.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 78' ' ' GLY . . . . . 0.555 ' O ' ' ND2' ' A' ' 80' ' ' ASN . . . 149.61 32.63 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.451 1.094 . . . . 0.0 110.907 179.899 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.83 51.54 14.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 0.747 . . . . 0.0 110.31 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.555 ' ND2' ' O ' ' A' ' 78' ' ' GLY . 8.2 m120 -118.61 119.34 34.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.159 . . . . 0.0 109.305 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.731 HG12 ' H ' ' A' ' 3' ' ' GLU . 30.8 m -120.27 111.31 31.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.917 ' HB2' HD11 ' A' ' 6' ' ' ILE . 51.2 mt -124.61 120.03 30.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.669 HD13 ' C ' ' A' ' 83' ' ' LEU . 1.4 tm? -115.57 113.27 23.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.77 ' HZ2' HG23 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -124.96 120.02 30.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.855 ' OD1' HG12 ' A' ' 101' ' ' VAL . 76.1 m-20 -114.99 120.04 38.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.01 119.99 4.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -121.61 119.63 32.45 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.578 0.811 . . . . 0.0 110.338 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.1 119.56 35.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.8 mmm180 -117.24 116.56 27.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.25 -179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 57.3 mt -151.11 159.78 44.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.36 1.037 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -59.96 -32.25 70.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -56.41 -33.89 66.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.445 1.091 . . . . 0.0 110.982 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -105.36 127.8 53.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.983 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 30.4 m -112.2 -30.55 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 0.0 109.268 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -73.52 -29.26 62.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.244 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 21.4 m-85 59.5 53.77 4.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -41.21 -62.81 1.71 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.499 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 145.5 31.37 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 179.74 -58.8 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.428 1.08 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -122.66 161.88 22.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.855 HG12 ' OD1' ' A' ' 85' ' ' ASN . 1.4 m -64.51 -35.63 75.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -53.16 -35.11 22.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.41 -39.54 76.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.5 ' OE1' ' CA ' ' A' ' 104' ' ' GLU . 1.8 tp10 -64.47 -49.57 70.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.459 ' O ' ' N ' ' A' ' 107' ' ' ILE . 4.3 m-85 -45.0 -35.06 2.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 110.951 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.457 ' O ' ' C ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -37.44 -32.52 0.05 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.62 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.2 OUTLIER -36.22 -40.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.405 HG23 ' N ' ' A' ' 109' ' ' ASP . 9.0 t -140.59 -48.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.137 . . . . 0.0 110.401 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.421 ' CB ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 t70 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.4 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.515 0.198 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.577 ' HA ' HG12 ' A' ' 81' ' ' VAL . 4.2 p -134.71 121.48 20.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.1 . . . . 0.0 109.997 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.648 ' H ' HG12 ' A' ' 81' ' ' VAL . 13.1 pt-20 -145.02 126.38 14.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 1.094 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.433 HG23 ' O ' ' A' ' 80' ' ' ASN . 0.9 OUTLIER -115.21 116.54 52.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 p30 -133.93 123.8 25.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.554 HG21 ' HA ' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -140.27 139.29 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.43 ' N ' HD13 ' A' ' 6' ' ' ILE . 12.9 p -141.36 139.96 32.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.4 m -130.63 118.99 44.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -119.63 109.99 16.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 59.43 54.92 33.72 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . 18.6 mtt85 38.22 60.03 1.33 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 0.729 . . . . 0.0 110.349 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.07 123.09 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.69 161.09 33.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.69 44.11 0.05 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.12 179.75 8.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -81.45 10.05 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.408 ' HB2' ' O ' ' A' ' 37' ' ' GLU . 1.7 p -85.71 13.86 6.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.112 . . . . 0.0 109.994 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.742 ' HE2' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -90.63 -21.11 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.182 . . . . 0.0 109.343 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.54 -133.75 4.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.452 1.095 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.579 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 6.4 m -99.53 168.15 10.15 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.477 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.81 -43.38 79.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.37 -59.79 4.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.3 m -139.38 175.97 9.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 108.329 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.5 93.58 0.55 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.459 1.1 . . . . 0.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.89 -40.72 4.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.748 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.1 p -89.98 175.54 7.15 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.408 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -165.62 164.76 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.494 ' O ' ' CD ' ' A' ' 18' ' ' LYS . . . 143.25 130.94 2.47 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.57 1.169 . . . . 0.0 111.091 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -4.42 59.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 0.791 . . . . 0.0 109.309 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 22.1 m-85 -82.47 -0.27 45.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.051 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.845 ' HB3' HD11 ' A' ' 39' ' ' LEU . 0.9 OUTLIER -97.78 179.56 4.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.631 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -113.61 125.45 54.18 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.38 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.478 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -89.62 160.26 16.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.561 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 0.1 OUTLIER -121.65 172.62 7.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.569 1.168 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.554 ' HA ' HG21 ' A' ' 6' ' ' ILE . 7.7 mp -63.0 -28.58 70.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -67.03 -10.66 56.89 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.6 OUTLIER 70.28 51.53 0.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 0.777 . . . . 0.0 110.324 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.477 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 4.7 p-10 -150.01 176.78 10.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.845 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.51 119.47 23.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.594 1.184 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.589 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 44.8 p90 -105.05 -21.4 13.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 111.038 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 36.6 t80 -64.66 0.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.455 ' H ' ' C ' ' A' ' 40' ' ' PHE . 6.2 p -99.36 -53.73 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.403 1.064 . . . . 0.0 108.304 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.2 p -110.14 -49.41 3.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.493 1.121 . . . . 0.0 108.223 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.566 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 1.5 t70 55.06 17.58 1.97 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.608 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.3 mp -103.89 -63.0 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.407 1.067 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.608 ' N ' HG22 ' A' ' 45' ' ' ILE . 24.0 p -93.45 -12.01 30.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 108.309 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.642 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.67 169.99 8.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.642 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.58 64.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.449 ' HG3' ' CG ' ' A' ' 51' ' ' MET . 0.6 OUTLIER -83.92 146.83 27.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -93.71 2.14 56.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.449 ' CG ' ' HG3' ' A' ' 49' ' ' GLU . 0.0 OUTLIER -68.1 -3.96 12.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -102.33 -177.33 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.421 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.04 162.0 19.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.79 -36.55 84.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 56.5 m-20 -45.26 -34.93 3.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.463 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 5.2 mt-10 -44.96 -50.52 10.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.561 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.96 -47.9 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.402 ' O ' ' HB ' ' A' ' 61' ' ' THR . 9.1 t80 -50.96 -35.56 34.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 111.084 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.492 ' CB ' ' CD1' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -56.66 -50.44 72.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -45.51 -38.84 6.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 109.656 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.464 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 93.2 m -65.02 -35.43 81.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.598 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.84 -57.06 14.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.422 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.4 OUTLIER -72.14 10.16 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.339 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.471 ' H ' ' C ' ' A' ' 62' ' ' ALA . 3.7 t-160 -74.89 -62.46 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.569 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.555 ' OD1' HG23 ' A' ' 66' ' ' VAL . 0.1 OUTLIER -115.07 -58.93 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.262 -179.915 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.9 -152.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.589 ' H ' HG12 ' A' ' 66' ' ' VAL . 66.7 t0 -135.1 129.97 34.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.598 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -144.91 139.97 27.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 110.365 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.738 HD23 ' OE1' ' A' ' 104' ' ' GLU . 0.0 OUTLIER -134.91 140.0 45.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.35 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.661 ' HA ' HD13 ' A' ' 107' ' ' ILE . 6.6 m-70 -140.28 140.02 35.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.655 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.582 HG23 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -134.98 130.17 51.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.258 -179.906 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 24.8 t0 -145.07 139.98 27.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 129.98 5.3 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.455 1.097 . . . . 0.0 111.012 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -145.02 134.01 22.56 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.567 0.804 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.8 m-85 -57.14 -14.98 4.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -102.75 -13.41 17.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.8 tp -45.54 -64.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 159.63 23.91 0.03 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 35.2 mtm105 47.97 53.01 12.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 0.79 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.433 ' O ' HG23 ' A' ' 4' ' ' VAL . 3.1 m-80 -115.04 119.83 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.648 HG12 ' H ' ' A' ' 3' ' ' GLU . 22.9 m -120.09 110.1 27.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.435 1.084 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 95.7 mt -125.05 120.0 30.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.02 109.98 18.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.92 120.03 30.48 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.384 179.923 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -115.06 113.43 24.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -117.81 116.07 3.36 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -125.06 120.01 30.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.28 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -146.84 150.51 35.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 0.0 109.364 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.29 116.3 27.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -123.58 156.43 35.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.59 -6.46 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -74.96 -33.87 61.98 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -85.98 159.42 19.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 31.9 m -110.32 -35.7 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.906 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -89.01 -33.64 17.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 95' ' ' LYS . 34.8 p90 36.49 51.17 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.962 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -74.04 143.75 32.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.419 1.074 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 76.09 3.51 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.02 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -42.08 103.37 0.04 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.557 1.161 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -110.59 169.74 8.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 3.1 t -62.95 -45.21 99.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 48.1 mm -58.43 -38.1 67.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mmtp -63.93 -47.61 79.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.37 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.738 ' OE1' HD23 ' A' ' 69' ' ' LEU . 1.6 mm-40 -45.03 -45.89 11.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.407 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.2 OUTLIER -49.79 -38.84 36.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -39.97 -32.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.661 HD13 ' HA ' ' A' ' 70' ' ' HIS . 0.6 OUTLIER -41.11 -33.29 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 109.291 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 109' ' ' ASP . 3.7 m -136.33 -50.53 0.69 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.418 ' OD1' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.544 1.152 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.4 ttm . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.495 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . 0.835 ' HA ' HG22 ' A' ' 81' ' ' VAL . 8.9 p -137.6 116.95 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.979 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.794 ' H ' HG13 ' A' ' 81' ' ' VAL . 4.4 mt-10 -139.77 129.52 24.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 80' ' ' ASN . 2.0 t -118.1 113.27 41.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 109.403 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.424 ' CB ' HD13 ' A' ' 71' ' ' ILE . 0.1 OUTLIER -132.23 134.36 45.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.493 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 1.3 mt -144.92 116.98 2.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.8 p -115.6 139.01 44.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.482 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 75.0 t -132.1 112.03 19.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -117.82 112.04 19.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.531 ' HA2' HH21 ' A' ' 11' ' ' ARG . . . 85.14 38.8 8.88 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.517 1.136 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.531 HH21 ' HA2' ' A' ' 10' ' ' GLY . 0.1 OUTLIER 37.15 59.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 0.747 . . . . 0.0 110.233 179.911 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -106.87 133.88 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.43 142.83 38.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 109.338 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -117.73 -17.58 5.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.525 1.14 . . . . 0.0 110.955 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.1 p -129.84 176.11 8.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 0.721 . . . . 0.0 109.979 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 73.0 mmtt -90.23 15.89 9.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 2.0 p -51.79 -19.88 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.05 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.912 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.9 mmmm -53.45 -20.17 4.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.1 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.5 -85.88 1.15 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 51.6 m -146.92 162.12 39.35 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.782 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -61.7 -41.0 97.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.459 ' C ' HD12 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -64.25 -58.8 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 2.9 t -141.59 163.89 31.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 108.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -111.63 104.32 1.66 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.578 1.174 . . . . 0.0 111.066 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.08 -51.48 2.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 47.9 m -92.29 142.16 27.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.402 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.404 ' HA ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -141.26 127.16 19.29 Favored 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.84 153.4 17.14 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.034 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -82.48 -31.49 29.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 0.8 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.19 -16.04 7.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.829 ' HB2' HD11 ' A' ' 39' ' ' LEU . 5.2 m170 -94.99 162.69 13.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.684 ' O ' HD12 ' A' ' 39' ' ' LEU . . . -102.27 146.81 27.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -110.43 166.19 11.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.6 m-30 -119.56 179.97 4.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.905 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.493 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 11.8 mt -80.15 -29.85 38.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.6 5.06 62.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.514 ' OE2' HD13 ' A' ' 82' ' ' LEU . 4.6 mt-10 67.05 62.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.782 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 3.1 p-10 -150.06 154.15 37.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.41 1.069 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.912 HD22 ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -122.02 118.06 27.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.886 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 8.3 p90 -99.81 29.85 3.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.32 -9.42 15.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 111.085 179.922 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -98.44 -57.88 2.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 108.362 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.431 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.0 OUTLIER -109.24 -58.88 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 108.324 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.497 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 64.87 14.99 9.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.51 HG23 ' N ' ' A' ' 46' ' ' CYS . 15.2 tt -103.31 -53.9 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.51 ' N ' HG23 ' A' ' 45' ' ' ILE . 30.0 p -100.05 -13.45 19.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.247 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.609 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.23 170.02 8.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.886 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 77.74 62.63 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -85.22 146.56 27.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -80.51 1.47 29.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.541 1.151 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 6.0 ptm -53.92 -25.03 18.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.424 ' OD1' ' CB ' ' A' ' 35' ' ' LEU . 1.0 OUTLIER -100.19 -179.61 4.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.366 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.67 159.38 18.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.13 . . . . 0.0 111.042 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.76 -40.09 94.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.973 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -45.04 -34.94 2.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.7 pt-20 -44.97 -39.8 5.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.402 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -61.08 -53.68 54.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 23.3 t80 -50.27 -35.22 26.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 111.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.422 ' HG3' ' N ' ' A' ' 60' ' ' HIS . 0.0 OUTLIER -50.64 -35.15 29.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.594 1.184 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.493 ' CE1' ' HB2' ' A' ' 32' ' ' ALA . 61.3 t60 -63.06 -54.87 31.29 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.591 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 61' ' ' THR . 34.9 p -58.43 -36.43 73.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.627 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -68.5 -56.77 7.25 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.567 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -64.96 -4.37 4.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.27 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.3 t60 -74.95 -46.96 31.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.624 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.5 m-20 -115.02 -64.17 1.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.44 ' O ' ' O ' ' A' ' 62' ' ' ALA . 14.1 m -94.97 -152.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.411 ' N ' HG23 ' A' ' 66' ' ' VAL . 2.2 p30 -139.91 139.06 36.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.627 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -141.16 139.93 33.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.381 179.916 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.832 ' HG ' HG21 ' A' ' 107' ' ' ILE . 1.0 OUTLIER -134.88 130.26 35.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 27.7 t-80 -142.85 140.08 31.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.608 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.536 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.9 OUTLIER -135.01 130.01 51.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.392 1.058 . . . . 0.0 109.28 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.536 ' N ' HD12 ' A' ' 71' ' ' ILE . 2.3 t70 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' GLY . . . . . 0.405 ' O ' ' OD1' ' A' ' 74' ' ' ASN . . . -134.97 130.1 5.35 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.492 1.12 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.405 ' OD1' ' O ' ' A' ' 73' ' ' GLY . 11.9 m-20 -143.2 139.96 30.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 0.764 . . . . 0.0 109.246 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -6.09 14.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -107.07 -8.83 16.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.598 1.186 . . . . 0.0 110.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.32 -64.99 0.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.56 31.43 0.03 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.485 1.116 . . . . 0.0 110.955 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.93 51.66 14.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 0.743 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.421 ' O ' HG23 ' A' ' 4' ' ' VAL . 38.2 m-80 -122.55 119.24 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.835 HG22 ' HA ' ' A' ' 2' ' ' SER . 2.1 t -120.83 109.95 26.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 81' ' ' VAL . 42.8 mt -124.98 120.02 30.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.99 110.03 19.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.98 119.96 30.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -115.03 117.17 29.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.07 120.05 4.84 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -123.01 119.68 31.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 0.81 . . . . 0.0 110.307 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 22.6 t70 -133.08 114.44 13.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.524 ' NH1' ' CD2' ' A' ' 93' ' ' TYR . 1.3 mmt180 -145.05 153.72 41.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.439 HD12 ' C ' ' A' ' 89' ' ' ARG . 5.2 mp -143.79 168.11 20.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -62.55 -18.14 61.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -59.24 -33.23 70.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD2' ' NH1' ' A' ' 89' ' ' ARG . 23.5 m-85 -96.15 147.78 23.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 62.1 t -104.17 -34.81 3.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -57.36 -45.71 84.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 57.4 63.98 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 111.062 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.05 112.86 4.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.31 4.87 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -76.14 83.32 0.97 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.465 1.103 . . . . 0.0 111.028 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -117.83 177.89 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.431 ' O ' ' HG2' ' A' ' 104' ' ' GLU . 81.6 t -59.89 -43.13 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.7 pt -51.7 -35.09 17.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.59 1.181 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 2.5 tptt -64.95 -55.03 21.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.765 ' O ' HG23 ' A' ' 107' ' ' ILE . 3.7 pt-20 -64.83 -38.1 89.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.575 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.3 OUTLIER -45.02 -35.01 2.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.17 -35.1 77.78 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.832 HG21 ' HG ' ' A' ' 69' ' ' LEU . 1.4 pp -41.46 -34.93 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 13.5 t -158.48 -53.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.352 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.575 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 1.1 m-20 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.559 ' N ' HH22 ' A' ' 79' ' ' ARG . 1.3 pmm? . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.59 114.19 24.6 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.473 1.108 . . . . 0.0 110.008 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.93 136.15 26.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.519 HG22 HD22 ' A' ' 35' ' ' LEU . 2.4 p -115.3 121.87 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -132.62 128.53 37.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.669 HG23 ' NZ ' ' A' ' 59' ' ' LYS . 4.3 tt -136.57 140.05 43.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.777 HG21 ' NZ ' ' A' ' 103' ' ' LYS . 1.4 p -139.89 134.63 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.541 HG11 ' CG ' ' A' ' 63' ' ' ARG . 2.7 t -129.77 127.24 63.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.12 110.09 19.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 54.12 64.53 4.19 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.421 1.076 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 37.3 59.96 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 0.749 . . . . 0.0 110.301 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -84.01 115.1 22.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.51 ' HB2' ' HD2' ' A' ' 18' ' ' LYS . . . -111.81 179.89 3.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.389 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 145.07 30.38 0.09 OUTLIER Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.8 p -157.05 178.38 10.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 0.731 . . . . 0.0 110.024 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -88.59 7.49 33.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.484 ' CB ' ' HB2' ' A' ' 37' ' ' GLU . 12.3 p -68.88 -19.9 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.03 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.51 ' HD2' ' HB2' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -70.88 -5.35 29.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -99.01 -114.8 3.54 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.439 1.087 . . . . 0.0 111.038 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 47.5 m -126.36 162.22 26.03 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -38.78 92.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 109.253 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -68.08 -59.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.1 p -148.48 152.75 37.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 108.363 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -121.1 99.63 0.71 Allowed Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.589 1.18 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.04 -10.67 14.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 0.73 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 55.2 m -129.43 143.23 50.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -136.64 151.54 49.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 108.035 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -174.99 153.04 14.62 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -94.71 -27.62 15.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 0.729 . . . . 0.0 109.354 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -52.85 -18.61 1.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.849 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -108.44 -179.97 4.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.637 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -125.55 167.98 14.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.405 ' OD2' ' C ' ' A' ' 38' ' ' ASP . 3.1 t0 -114.87 164.76 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.609 1.193 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.549 ' CZ ' ' CE1' ' A' ' 40' ' ' PHE . 3.9 m-30 -115.66 179.84 3.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.61 1.194 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.605 HD12 ' CB ' ' A' ' 56' ' ' GLU . 1.8 mt -56.41 -29.75 61.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.369 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.489 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -86.36 27.26 5.77 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.489 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.7 pt-20 31.72 56.02 0.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 0.76 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.405 ' C ' ' OD2' ' A' ' 33' ' ' ASP . 41.0 p-10 -142.1 150.78 41.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.849 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.51 120.71 42.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.69 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 13.8 p90 -104.95 -21.59 13.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -0.35 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.4 p -103.48 -52.2 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 108.37 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.521 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 63.4 m -109.93 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 108.338 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.612 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.07 14.92 8.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 31.9 mm -104.02 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 14.3 p -92.54 -12.11 32.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 108.296 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.52 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 169.95 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.69 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.03 65.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -87.99 142.13 28.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 23.9 p90 -76.15 1.64 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 110.987 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.2 mtt -61.58 -16.56 49.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.503 1.127 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.506 ' CB ' ' OE1' ' A' ' 56' ' ' GLU . 3.8 m-80 -105.4 -177.44 3.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.54 ' HE2' ' HA ' ' A' ' 53' ' ' MET . 0.0 OUTLIER -86.2 163.77 17.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 111.046 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.7 mmt -64.94 -45.11 87.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -44.96 -34.97 2.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.605 ' CB ' HD12 ' A' ' 35' ' ' LEU . 6.5 pt-20 -45.01 -39.01 5.24 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.115 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.511 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.97 -53.15 50.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -39.78 61.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.559 1.162 . . . . 0.0 111.032 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.669 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -45.96 -43.45 14.06 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.438 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.12 -50.33 37.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.599 1.187 . . . . 0.0 109.611 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.438 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 3.5 m -58.82 -35.15 72.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.076 . . . . 0.0 110.363 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.482 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -73.97 -52.62 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.541 ' CG ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -64.88 0.46 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.482 ' H ' ' C ' ' A' ' 62' ' ' ALA . 66.5 t-80 -76.6 -59.97 2.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.4 t30 -115.07 -48.28 2.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.467 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.4 m -95.11 -153.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.467 ' N ' HG23 ' A' ' 66' ' ' VAL . 10.2 p-10 -141.64 139.99 33.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 32.0 tt0 -135.36 140.07 44.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.712 HD11 ' HB ' ' A' ' 7' ' ' VAL . 0.5 OUTLIER -135.06 129.97 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 9.5 t-80 -144.97 139.96 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.624 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.948 HG23 HG21 ' A' ' 107' ' ' ILE . 0.6 OUTLIER -134.91 130.02 51.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.01 130.02 5.32 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.479 ' HB2' ' CD2' ' A' ' 77' ' ' LEU . 1.9 m120 -145.02 136.28 25.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.324 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -8.48 41.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -109.9 -14.1 14.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.491 1.119 . . . . 0.0 110.225 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.517 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -45.49 -47.55 14.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 78' ' ' GLY . . . . . 0.536 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 154.14 -20.82 0.66 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 79' ' ' ARG . . . . . 0.559 HH22 ' N ' ' A' ' 1' ' ' MET . 1.1 tpt180 87.25 52.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.325 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -123.33 119.83 31.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.384 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.423 ' O ' HD23 ' A' ' 82' ' ' LEU . 0.2 OUTLIER -114.91 110.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.423 HD23 ' O ' ' A' ' 81' ' ' VAL . 3.8 mt -119.17 120.02 35.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.223 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.732 HD22 ' N ' ' A' ' 84' ' ' LYS . 0.1 OUTLIER -114.99 114.97 26.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.355 179.927 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.732 ' N ' HD22 ' A' ' 83' ' ' LEU . 1.8 tptt -123.34 119.97 31.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.484 ' OD1' HD21 ' A' ' 83' ' ' LEU . 78.3 m-20 -114.97 117.49 30.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.347 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.0 119.98 4.82 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.534 1.146 . . . . 0.0 111.002 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -116.47 116.36 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 0.749 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -132.12 114.21 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -149.95 150.31 31.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.5 mt -137.69 145.65 42.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -47.66 -33.63 7.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -57.36 -31.03 65.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.942 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.63 153.97 20.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.575 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 24.9 t -111.88 -19.1 7.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.155 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.548 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 5.2 ttmt -82.33 -28.84 31.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.575 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 18.7 p90 40.36 44.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 97' ' ' GLY . . . . . 0.407 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -36.66 106.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 172.27 16.69 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.495 1.787 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -132.59 81.47 0.32 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.461 1.1 . . . . 0.0 111.039 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 103' ' ' LYS . . . -124.02 161.49 25.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.512 ' O ' ' HB2' ' A' ' 104' ' ' GLU . 75.8 t -62.44 -34.87 66.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 44.1 mm -45.14 -54.97 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.777 ' NZ ' HG21 ' A' ' 7' ' ' VAL . 0.6 OUTLIER -64.99 -39.51 93.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.512 ' HB2' ' O ' ' A' ' 101' ' ' VAL . 95.6 mt-10 -48.26 -39.57 21.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 107' ' ' ILE . 2.8 m-85 -64.65 -39.54 93.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 103' ' ' LYS . 1.8 tmmm? -38.72 -33.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.948 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -40.64 -29.85 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.445 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.4 p -142.37 -64.35 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 tpt . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.53 0.205 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.0 p -126.71 127.69 45.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -143.38 128.03 18.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -123.13 125.63 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.478 ' HB3' ' CG1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -141.99 121.24 13.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.275 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.627 ' HB ' HD22 ' A' ' 35' ' ' LEU . 1.1 mt -124.47 118.87 54.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.402 HG23 ' HB3' ' A' ' 69' ' ' LEU . 8.0 p -117.48 139.6 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 99.2 t -138.61 110.01 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -123.46 110.54 15.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.49 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 105.9 32.3 3.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.02 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.49 ' C ' ' O ' ' A' ' 10' ' ' GLY . 16.4 ptt85 29.98 58.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.08 123.36 50.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.273 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.29 146.67 28.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.96 68.18 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 p -151.99 -179.94 7.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.947 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 15.59 6.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.488 ' CB ' ' OE2' ' A' ' 37' ' ' GLU . 20.1 p -82.87 7.33 15.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.038 179.915 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.67 -5.54 53.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -85.02 -129.61 2.07 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 77.7 m -119.43 167.85 11.53 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.37 -46.14 77.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.367 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.67 -59.7 3.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.9 p -124.56 135.04 52.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 108.267 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.71 59.94 0.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.548 1.155 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -106.94 -16.46 14.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.233 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 44.5 p -94.09 165.48 12.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.469 1.106 . . . . 0.0 110.399 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -135.66 147.89 48.74 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.49 91.67 0.15 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -67.74 -53.36 28.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.783 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.8 m-85 -59.48 -20.95 59.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.853 ' HB3' HD21 ' A' ' 39' ' ' LEU . 57.5 m-70 -91.16 168.33 11.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.643 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -120.44 156.32 31.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.096 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -127.66 136.35 51.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.575 ' CD2' ' CZ ' ' A' ' 40' ' ' PHE . 4.8 m-30 -90.84 179.97 5.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.627 HD22 ' HB ' ' A' ' 6' ' ' ILE . 11.3 mt -49.85 -23.05 1.69 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.403 ' O ' ' OD2' ' A' ' 38' ' ' ASP . . . -50.67 -23.1 6.32 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.534 1.146 . . . . 0.0 111.043 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.488 ' OE2' ' CB ' ' A' ' 17' ' ' SER . 12.3 tp10 72.44 32.93 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.403 ' OD2' ' O ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -150.05 172.94 14.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.853 HD21 ' HB3' ' A' ' 31' ' ' HIS . 0.8 OUTLIER -125.74 117.98 24.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.575 ' CZ ' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -105.12 -21.86 13.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 110.934 -179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -61.74 -7.97 4.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 8.8 p -87.49 -51.81 5.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 108.354 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.537 ' HB3' HG22 ' A' ' 45' ' ' ILE . 54.1 m -110.02 -60.02 1.85 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 108.28 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 40' ' ' PHE . 28.2 t70 66.39 19.97 10.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 109.26 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.588 HG23 ' N ' ' A' ' 46' ' ' CYS . 7.7 tt -104.02 -58.59 3.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.588 ' N ' HG23 ' A' ' 45' ' ' ILE . 28.0 p -100.09 -10.28 21.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.649 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.02 169.97 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.426 1.079 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.649 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.96 64.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -86.09 140.14 30.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -77.98 2.07 18.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.571 1.17 . . . . 0.0 111.006 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -62.51 -32.98 73.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.61 -176.3 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.7 OUTLIER -90.33 145.12 25.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.996 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 3.9 tpp -63.47 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.404 ' O ' ' HB2' ' A' ' 58' ' ' PHE . 17.4 m-20 -46.47 -35.1 5.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.433 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 7.5 pt-20 -46.71 -35.01 5.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.562 ' HA ' ' CD2' ' A' ' 34' ' ' PHE . . . -65.03 -47.86 75.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.404 ' HB2' ' O ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -45.12 -41.25 7.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.043 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.474 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -45.6 -53.88 8.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.521 ' HB3' ' CE1' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -49.73 -53.92 21.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.643 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 2.0 m -60.37 -34.95 74.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.463 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.527 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -58.97 -56.35 23.35 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.45 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.434 ' HD2' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.56 10.05 0.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 110.274 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 61' ' ' THR . 6.3 t-160 -75.15 -62.86 1.41 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.115 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.402 ' ND2' ' N ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER -114.97 -59.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.527 ' O ' ' O ' ' A' ' 62' ' ' ALA . 18.7 m -94.86 -152.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.3 p-10 -137.07 130.78 31.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.685 ' C ' HD13 ' A' ' 69' ' ' LEU . 2.8 tp10 -143.11 140.0 30.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.87 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 139.98 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.532 ' CE1' ' HG3' ' A' ' 68' ' ' GLU . 17.9 m80 -138.55 140.06 38.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.617 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.612 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.0 130.03 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.02 140.03 27.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 130.13 5.35 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.47 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.414 ' O ' ' HB2' ' A' ' 77' ' ' LEU . 2.7 t-20 -145.0 140.03 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -66.07 -7.35 16.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -112.55 -5.06 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.624 HD23 ' OD1' ' A' ' 80' ' ' ASN . 2.4 tp -45.99 -64.8 0.66 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 158.32 28.35 0.02 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 9.7 ttm-85 47.99 52.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.624 ' OD1' HD23 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -116.61 118.34 32.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.908 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 81' ' ' VAL . 19.8 m -117.03 110.05 29.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.562 HD13 HD11 ' A' ' 6' ' ' ILE . 11.6 mt -124.99 120.02 30.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.01 110.05 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.456 ' NZ ' ' OE1' ' A' ' 37' ' ' GLU . 3.5 mttp -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 45.1 t-20 -115.07 116.39 28.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.97 119.93 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -124.85 119.95 30.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 110.308 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 88' ' ' ASP . . . . . 0.471 ' O ' ' NH2' ' A' ' 89' ' ' ARG . 8.8 m-20 -146.18 122.19 10.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.479 ' O ' HD13 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -136.84 127.88 27.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.479 HD13 ' O ' ' A' ' 89' ' ' ARG . 2.9 mm? -127.71 178.19 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.98 -23.01 36.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 110.35 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.459 ' CD2' ' HB2' ' A' ' 90' ' ' LEU . 2.6 p90 -76.16 -2.5 31.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 111.086 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.462 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -89.92 121.25 31.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.545 1.153 . . . . 0.0 111.039 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 2.3 t -103.4 -19.66 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.45 -31.35 26.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.462 ' CE2' ' O ' ' A' ' 93' ' ' TYR . 82.3 m-85 46.25 72.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.982 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 97' ' ' GLY . . . . . 0.452 ' O ' ' NH2' ' A' ' 89' ' ' ARG . . . -119.09 100.81 0.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.497 1.123 . . . . 0.0 110.958 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 98' ' ' PRO . . . . . 0.465 ' HA ' ' CZ ' ' A' ' 89' ' ' ARG . 18.2 Cg_endo -75.05 102.54 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 111.002 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -65.21 84.69 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -103.35 164.37 11.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 34.6 m -60.97 -39.06 80.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.528 1.143 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.454 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 9.8 tt -64.88 -42.18 94.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.439 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 1.9 mptp? -64.96 -34.98 79.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.78 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.2 mt-10 -45.01 -37.07 3.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.454 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 10.2 m-85 -60.12 -37.64 80.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.995 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -45.91 -28.35 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 109.278 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.78 HG23 ' O ' ' A' ' 104' ' ' GLU . 2.5 pp -39.02 -41.59 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.479 ' CB ' HD12 ' A' ' 107' ' ' ILE . 1.9 m -142.91 -45.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.422 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 26.8 t70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.367 179.932 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.508 0.194 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -132.26 127.25 35.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.56 1.163 . . . . 0.0 109.993 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -144.63 121.66 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.279 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.455 ' O ' HG23 ' A' ' 71' ' ' ILE . 0.4 OUTLIER -115.49 124.67 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.981 ' HA ' HD12 ' A' ' 71' ' ' ILE . 0.6 OUTLIER -125.73 114.84 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.828 ' H ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -142.27 110.1 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.063 . . . . 0.0 109.24 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.685 HG11 ' CD ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -131.84 124.59 53.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 50.3 t -122.96 110.02 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.33 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.401 ' O ' ' OE1' ' A' ' 12' ' ' GLU . 0.0 OUTLIER -135.04 110.01 8.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 118.04 8.79 10.28 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.507 1.129 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 48.37 59.57 4.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 0.749 . . . . 0.0 110.345 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 9' ' ' ASN . 1.8 pm0 -110.54 155.0 22.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.405 ' HB1' ' NZ ' ' A' ' 18' ' ' LYS . . . -152.36 175.67 12.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.307 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 146.85 52.91 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 p -155.71 168.08 28.32 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.461 0.742 . . . . 0.0 109.985 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.57 6.66 19.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.167 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.464 ' O ' HD23 ' A' ' 39' ' ' LEU . 47.6 p -66.15 -12.16 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.037 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.467 ' HA ' ' CD2' ' A' ' 39' ' ' LEU . 11.5 mtmt -68.82 -10.33 56.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.432 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -80.6 -138.0 2.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.39 1.056 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.584 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 19.9 m -107.37 172.65 6.71 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.702 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -68.96 -46.66 67.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.718 HD23 ' O ' ' A' ' 46' ' ' CYS . 2.6 mm? -70.45 -59.89 2.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.61 136.08 53.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 108.263 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.27 62.45 0.46 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.74 -17.94 13.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 89.6 m -91.1 153.12 20.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.598 1.186 . . . . 0.0 110.397 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.421 ' CD1' ' C ' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -124.86 171.14 10.41 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 1.152 . . . . 0.0 107.973 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 175.73 142.67 4.29 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 110.949 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -109.77 -45.07 3.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 0.773 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -73.5 -0.09 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.758 ' CB ' HD12 ' A' ' 39' ' ' LEU . 6.3 m-70 -89.96 147.8 23.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.644 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.798 ' O ' HD13 ' A' ' 39' ' ' LEU . . . -90.11 128.48 36.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.103 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.619 ' OD1' HD11 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -89.63 152.67 21.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.357 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.588 ' CD2' ' OE1' ' A' ' 56' ' ' GLU . 15.3 m-30 -114.83 179.17 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.583 HD13 HD13 ' A' ' 6' ' ' ILE . 4.3 mt -66.7 -30.67 70.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.4 1.063 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -68.81 -8.7 57.89 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.413 1.071 . . . . 0.0 111.005 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.7 OUTLIER 71.02 49.66 0.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 0.0 110.293 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.702 ' OD2' ' HB2' ' A' ' 21' ' ' ALA . 2.3 p30 -150.08 159.37 44.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.798 HD13 ' O ' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -110.86 125.13 53.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.874 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -102.63 18.31 21.62 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.105 . . . . 0.0 110.921 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 12.3 t80 -109.83 -0.01 18.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.072 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 4.0 p -97.69 -53.29 3.47 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.442 1.089 . . . . 0.0 108.271 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 82.0 m -110.0 -53.1 2.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.462 ' OD2' ' O ' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 56.86 15.04 2.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.329 -179.935 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.595 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.3 OUTLIER -103.88 -59.84 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.718 ' O ' HD23 ' A' ' 22' ' ' LEU . 18.1 t -96.43 -10.06 28.42 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.526 1.141 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.624 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.16 169.93 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.874 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 79.44 64.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.412 ' HG2' ' CE ' ' A' ' 51' ' ' MET . 4.9 tt0 -86.57 147.17 26.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.251 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 82.5 m-85 -75.71 0.07 19.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.412 ' CE ' ' HG2' ' A' ' 49' ' ' GLU . 0.1 OUTLIER -68.72 -23.36 64.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.984 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.98 168.92 12.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.588 1.18 . . . . 0.0 109.292 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.448 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -93.29 145.08 24.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.5 mmt -49.67 -35.01 20.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.531 1.144 . . . . 0.0 111.013 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -34.99 2.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.588 ' OE1' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -45.25 -35.31 3.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.092 . . . . 0.0 110.26 -179.964 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -65.0 -54.85 24.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.1 -35.02 75.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.49 ' C ' ' CD ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -45.06 -46.96 11.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.608 1.192 . . . . 0.0 109.323 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.424 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 3.7 t60 -64.64 -55.09 22.4 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.616 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 93.2 m -54.38 -35.19 62.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.154 . . . . 0.0 110.376 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.663 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.4 -56.72 12.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.077 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.525 HH21 ' H ' ' A' ' 33' ' ' ASP . 18.0 ptt85 -73.13 8.15 1.78 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.434 ' H ' ' C ' ' A' ' 62' ' ' ALA . 15.9 t-160 -75.14 -64.69 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.618 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 8.5 p-10 -115.08 -45.63 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.656 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.4 p -95.11 -159.21 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.656 ' N ' HG13 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -138.4 132.63 31.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.663 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.5 tp10 -143.81 140.06 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.712 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 130.33 35.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.579 ' O ' HD13 ' A' ' 71' ' ' ILE . 4.7 t-80 -144.69 140.02 28.34 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.981 HD12 ' HA ' ' A' ' 5' ' ' ASN . 50.1 mm -134.95 130.01 51.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.06 139.91 27.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.598 1.186 . . . . 0.0 109.355 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.99 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.455 1.097 . . . . 0.0 110.922 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.0 t30 -144.98 139.93 27.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.542 0.79 . . . . 0.0 109.232 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.442 ' O ' ' CG ' ' A' ' 75' ' ' TYR . 2.1 t80 -66.29 -6.69 14.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.8 tm0? -107.65 -4.35 18.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.332 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.91 -65.17 0.56 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 78' ' ' GLY . . . . . 0.522 ' O ' ' HG3' ' A' ' 79' ' ' ARG . . . 156.6 33.07 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 79' ' ' ARG . . . . . 0.522 ' HG3' ' O ' ' A' ' 78' ' ' GLY . 0.1 OUTLIER 48.07 39.17 10.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 0.0 110.238 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -115.05 119.91 38.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.81 ' C ' HD22 ' A' ' 82' ' ' LEU . 30.6 t -117.92 110.02 29.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.81 HD22 ' C ' ' A' ' 81' ' ' VAL . 1.5 mm? -124.88 119.88 30.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.14 113.48 24.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.41 ' CG ' ' OE1' ' A' ' 37' ' ' GLU . 1.9 mmtp -124.59 120.01 30.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -115.05 119.12 35.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.05 120.02 4.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.144 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -124.07 119.9 30.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 110.279 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -135.08 119.07 17.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.574 ' O ' HD22 ' A' ' 90' ' ' LEU . 22.1 ptt85 -133.87 140.97 47.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.331 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.574 HD22 ' O ' ' A' ' 89' ' ' ARG . 0.5 OUTLIER -138.46 143.17 39.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 109.359 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -13.97 25.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -72.27 -8.18 53.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.421 ' O ' ' CZ ' ' A' ' 96' ' ' PHE . 14.5 m-85 -104.12 136.35 43.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.478 ' HA ' ' CE2' ' A' ' 96' ' ' PHE . 7.8 p -102.36 -7.94 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 43.1 tttp -90.94 -46.16 8.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.478 ' CE2' ' HA ' ' A' ' 94' ' ' VAL . 31.9 m-85 61.54 76.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 110.973 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -99.73 108.76 3.59 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.484 1.115 . . . . 0.0 110.919 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 145.17 31.32 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.603 1.844 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -113.16 71.99 0.22 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -99.63 170.66 8.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 0.73 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.4 p -64.26 -40.26 88.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.314 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.412 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -64.94 -39.21 84.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' O ' ' HB3' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -65.04 -54.94 22.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.685 ' CD ' HG11 ' A' ' 7' ' ' VAL . 1.6 pt-20 -57.29 -35.85 70.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.58 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -51.56 -35.13 39.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.507 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -53.75 -22.77 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.488 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -34.61 -39.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.488 HG22 HG23 ' A' ' 107' ' ' ILE . 9.0 t -163.92 -42.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.58 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 90.6 m-20 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 8.9 mtm . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.512 0.196 . . . . 0.0 110.963 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -123.3 139.99 53.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -140.86 133.4 28.58 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.802 ' O ' HD12 ' A' ' 71' ' ' ILE . 7.2 p -114.91 139.53 40.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 101' ' ' VAL . 21.2 m-80 -127.8 115.04 18.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.974 HG21 ' HB2' ' A' ' 35' ' ' LEU . 0.5 OUTLIER -136.65 116.62 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.238 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.403 ' HA ' HD12 ' A' ' 69' ' ' LEU . 2.7 p -143.86 124.69 9.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.347 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.832 ' HB ' HH21 ' A' ' 63' ' ' ARG . 28.1 t -129.59 118.6 45.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.81 111.47 18.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.469 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 78.28 59.01 3.0 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 111.04 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 29' ' ' ASP . 45.4 ttp85 33.44 59.82 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.783 . . . . 0.0 110.327 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.529 ' H ' HG13 ' A' ' 8' ' ' VAL . 20.1 pt-20 -111.84 140.73 46.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -133.4 141.01 47.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -112.75 -5.11 24.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.537 1.148 . . . . 0.0 111.02 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 p -130.31 179.99 5.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 0.726 . . . . 0.0 110.045 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -86.09 9.95 15.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.406 ' HB2' ' C ' ' A' ' 37' ' ' GLU . 47.5 p -44.24 -27.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.977 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.772 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.5 mttt -51.25 -34.11 31.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.402 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -88.99 -99.38 1.01 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.488 1.117 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.526 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 2.3 m -123.16 168.63 12.17 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.466 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -65.66 -50.78 63.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.653 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.7 tm? -65.03 -56.26 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.653 ' HB2' HD13 ' A' ' 22' ' ' LEU . 3.2 t -134.49 171.58 14.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.281 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.13 89.34 0.1 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -90.95 -21.18 21.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.743 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -91.81 144.95 24.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 110.459 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 32.8 p-90 -141.86 130.04 22.18 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.507 ' N ' ' NE2' ' A' ' 31' ' ' HIS . . . -153.85 172.8 32.56 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.582 1.176 . . . . 0.0 110.939 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.473 ' HB3' ' CZ ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -110.11 -26.0 9.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -58.91 -22.37 59.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.507 ' NE2' ' N ' ' A' ' 28' ' ' GLY . 0.8 OUTLIER -103.67 158.7 16.2 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.493 1.12 . . . . 0.0 109.562 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -128.57 137.71 51.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -94.65 163.38 13.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.572 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 15.4 m-85 -107.48 -179.97 4.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.163 . . . . 0.0 111.027 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.974 ' HB2' HG21 ' A' ' 6' ' ' ILE . 1.1 pp -65.37 -12.31 50.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 109.222 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.62 4.69 63.52 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.462 1.101 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.406 ' C ' ' HB2' ' A' ' 17' ' ' SER . 2.2 mt-10 55.66 45.04 25.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.466 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.7 OUTLIER -144.98 174.18 11.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.941 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.772 HD22 ' O ' ' A' ' 18' ' ' LYS . 1.1 tt -144.61 117.95 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.738 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.1 27.81 7.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.944 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.405 ' HD1' ' CE1' ' A' ' 40' ' ' PHE . 0.2 OUTLIER -107.93 -7.33 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.562 1.164 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.492 ' SG ' ' N ' ' A' ' 43' ' ' CYS . 19.7 p -109.98 -47.07 3.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 108.343 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.492 ' N ' ' SG ' ' A' ' 42' ' ' CYS . 1.5 m -110.03 -60.03 1.85 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.431 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 58.75 14.97 3.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.493 HD13 ' HA ' ' A' ' 45' ' ' ILE . 7.9 mm -104.1 -62.29 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.257 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 21.1 p -95.08 -9.87 32.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.62 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.82 169.92 8.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.738 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.1 65.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.276 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -84.08 133.71 34.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.407 ' O ' ' O ' ' A' ' 52' ' ' ASN . 24.8 t80 -75.0 -17.84 60.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.9 ttp -46.7 -24.9 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.407 ' O ' ' O ' ' A' ' 50' ' ' PHE . 8.0 m120 -93.67 -177.32 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.614 ' SD ' HD21 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -89.04 154.11 20.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -35.24 77.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.58 1.175 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -44.99 -35.11 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.479 ' HA ' HD23 ' A' ' 35' ' ' LEU . 8.5 pt-20 -45.63 -39.52 7.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.572 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -55.05 21.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.519 ' O ' ' N ' ' A' ' 61' ' ' THR . 20.4 m-85 -60.63 -35.0 75.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.52 ' O ' ' NH1' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -46.17 -35.17 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.336 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.457 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -64.3 -34.94 79.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.633 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.565 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 93.1 m -57.24 -34.91 69.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.436 1.085 . . . . 0.0 110.341 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.693 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.08 -57.15 14.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.832 HH21 ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -74.74 10.04 1.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.397 1.061 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.565 ' HB2' ' HA ' ' A' ' 61' ' ' THR . 1.2 t60 -74.98 -63.15 1.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.384 1.053 . . . . 0.0 109.611 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.654 ' ND2' HG13 ' A' ' 66' ' ' VAL . 2.2 p-10 -115.0 -56.77 2.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.654 HG13 ' ND2' ' A' ' 65' ' ' ASN . 10.9 m -94.95 -153.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.466 ' N ' HG23 ' A' ' 66' ' ' VAL . 17.3 m-20 -135.71 130.0 33.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.733 ' C ' HD22 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -145.03 139.95 27.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.287 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.733 HD22 ' C ' ' A' ' 68' ' ' GLU . 2.8 mm? -134.92 132.5 38.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.371 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.602 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 11.7 m-70 -144.32 139.96 28.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.802 HD12 ' O ' ' A' ' 4' ' ' VAL . 1.1 mm -135.04 139.09 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -144.3 140.06 28.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 130.59 5.51 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.507 1.129 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 23.6 m-20 -144.73 139.93 28.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.461 0.742 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 18.7 p90 -66.78 -7.21 19.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.963 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -111.46 -5.0 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.261 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.9 tt -51.06 -45.64 61.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 78' ' ' GLY . . . . . 0.531 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 149.65 -17.89 1.12 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 79' ' ' ARG . . . . . 0.531 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 0.0 OUTLIER 86.39 52.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -115.73 120.05 38.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.98 110.12 30.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.457 ' HB2' HG23 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -125.07 120.0 30.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.97 110.01 18.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.487 ' HE2' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -125.02 120.02 30.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.439 ' ND2' ' HB ' ' A' ' 101' ' ' VAL . 4.0 m120 -114.96 114.25 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.418 ' O ' ' OE1' ' A' ' 12' ' ' GLU . . . -115.01 119.93 4.8 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -124.23 119.66 30.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 0.782 . . . . 0.0 110.304 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 19.9 t0 -133.65 127.42 32.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.404 ' O ' HD22 ' A' ' 90' ' ' LEU . 1.2 ptm180 -147.63 125.9 12.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 89' ' ' ARG . 4.3 mm? -121.96 152.93 39.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 ptt180 -63.46 -30.23 71.39 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -58.2 -29.97 66.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 111.097 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.07 144.88 26.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 110.935 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.0 t -100.56 -19.55 5.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.619 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.22 -42.77 12.07 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.619 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 30.5 p90 34.86 66.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -98.4 109.93 3.91 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.152 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 105.85 2.16 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -75.13 86.97 0.79 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.503 1.127 . . . . 0.0 111.055 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.97 177.49 5.59 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 0.818 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.48 HG23 ' HB3' ' A' ' 5' ' ' ASN . 0.8 OUTLIER -61.42 -37.12 77.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.198 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.542 HG23 ' HD3' ' A' ' 103' ' ' LYS . 14.7 tt -62.44 -37.49 78.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.232 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.542 ' HD3' HG23 ' A' ' 102' ' ' ILE . 4.7 mmtm -65.02 -35.6 81.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.466 ' HG3' ' N ' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -47.08 -37.48 9.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.573 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -48.05 -35.05 10.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 111.055 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 107' ' ' ILE . 1.4 pttp -47.1 -25.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.489 HD12 ' H ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -39.97 -42.05 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 109' ' ' ASP . 23.2 p -136.37 -45.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.454 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.573 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.407 1.067 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.501 0.191 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.81 121.8 14.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.948 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.589 ' H ' HG12 ' A' ' 81' ' ' VAL . 48.8 mt-10 -142.58 138.7 30.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 p -115.02 127.54 72.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.633 ' HB3' HD12 ' A' ' 71' ' ' ILE . 7.4 p30 -144.98 119.11 9.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.685 HD13 ' HB2' ' A' ' 35' ' ' LEU . 1.5 mp -140.98 126.74 19.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 1.7 m -124.99 125.33 69.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.45 HG11 ' NE ' ' A' ' 63' ' ' ARG . 93.3 t -114.97 115.77 50.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.417 1.073 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 20.2 m120 -115.61 109.99 18.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.465 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.32 40.66 7.78 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.465 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.5 OUTLIER 33.06 58.58 0.46 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 0.765 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -101.21 123.2 44.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.16 170.67 14.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 178.93 51.34 0.08 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.425 1.078 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -154.02 -179.94 8.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.951 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 8.45 15.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -46.58 -35.57 5.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.011 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.519 ' O ' HD22 ' A' ' 39' ' ' LEU . 5.1 mttp -51.12 -24.65 4.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.481 ' O ' ' CB ' ' A' ' 39' ' ' LEU . . . -86.98 -138.89 5.6 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.569 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 61.5 m -103.48 171.7 7.22 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.478 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -69.01 -57.17 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.757 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.8 tm? -52.07 -58.63 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.757 ' HB2' HD13 ' A' ' 22' ' ' LEU . 0.5 OUTLIER -137.07 163.59 30.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 108.317 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -129.89 88.79 0.3 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.545 1.153 . . . . 0.0 110.947 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.15 -14.84 14.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 0.797 . . . . 0.0 109.236 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.549 HG21 ' SG ' ' A' ' 42' ' ' CYS . 92.6 m -111.98 172.86 6.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 110.418 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.479 ' N ' HG22 ' A' ' 26' ' ' THR . 0.9 OUTLIER -145.9 141.08 27.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 108.025 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.521 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -135.27 136.99 8.87 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.57 1.168 . . . . 0.0 110.944 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -108.61 -28.78 9.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 0.718 . . . . 0.0 109.274 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.559 ' HE1' ' HE2' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -97.92 0.14 45.98 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 111.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.858 ' HB2' HD21 ' A' ' 39' ' ' LEU . 3.1 m-70 -89.93 168.17 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.396 1.06 . . . . 0.0 109.636 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.755 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -117.74 150.76 38.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.445 ' OD1' ' CD1' ' A' ' 39' ' ' LEU . 0.0 OUTLIER -145.99 141.16 27.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.624 ' CZ ' ' OD1' ' A' ' 38' ' ' ASP . 0.1 OUTLIER -90.56 179.86 5.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.095 . . . . 0.0 110.95 -179.888 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.685 ' HB2' HD13 ' A' ' 6' ' ' ILE . 0.3 OUTLIER -51.1 -20.84 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.571 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -63.21 -8.52 24.54 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.494 1.121 . . . . 0.0 110.946 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 52.3 57.46 6.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.624 ' OD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -150.15 148.9 29.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.858 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.6 tp -107.76 120.03 41.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.997 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 39.1 p90 -104.32 -21.93 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -76.78 -0.58 24.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.034 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.568 ' HB2' HD23 ' A' ' 39' ' ' LEU . 1.4 t -95.04 -58.83 2.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 108.342 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.835 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.8 OUTLIER -106.17 -58.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 108.306 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 2.1 t0 71.36 15.39 6.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.835 HD12 ' SG ' ' A' ' 43' ' ' CYS . 13.2 mt -103.95 -62.56 2.05 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.599 1.187 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.2 p -96.61 -10.53 26.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 108.266 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.569 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.46 169.62 8.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.997 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 70.19 64.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.437 1.085 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -84.19 149.13 26.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.268 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 11.1 t80 -75.0 -1.25 21.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.074 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.93 -30.63 71.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 24.3 m120 -104.57 158.99 16.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.459 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -87.65 163.52 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.94 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -48.07 75.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 0.4 OUTLIER -44.94 -35.11 2.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.526 ' CD ' HD21 ' A' ' 35' ' ' LEU . 3.6 mm-40 -47.42 -51.2 20.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 60' ' ' HIS . . . -64.95 -38.59 91.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 0.8 OUTLIER -45.0 -39.21 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.401 1.063 . . . . 0.0 110.98 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -54.21 -35.01 61.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.379 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.755 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.0 OUTLIER -57.83 -46.47 84.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.411 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 24.9 m -52.89 -43.88 66.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.412 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.743 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -77.7 -33.42 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.45 ' NE ' HG11 ' A' ' 8' ' ' VAL . 0.1 OUTLIER -69.78 0.56 5.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.267 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -78.32 -56.76 4.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.588 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -115.1 -46.57 2.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.457 ' C ' ' O ' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -94.97 -153.05 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.423 1.077 . . . . 0.0 109.36 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.403 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -141.63 139.44 33.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.795 ' C ' HD13 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -136.49 139.97 42.69 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 1.134 . . . . 0.0 110.308 -179.954 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.797 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.01 130.02 35.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.512 ' HA ' HD13 ' A' ' 107' ' ' ILE . 41.0 m-70 -144.98 140.13 27.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.562 179.918 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.684 ' CG2' HD11 ' A' ' 107' ' ' ILE . 2.9 tt -135.1 129.91 51.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.95 130.01 5.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.576 1.172 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -145.0 136.36 25.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 0.783 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.5 m-85 -63.27 -11.72 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -113.02 -4.49 13.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.555 1.159 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -55.28 -28.14 51.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 130.64 -2.37 5.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.448 1.093 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 65.18 52.52 1.46 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 0.725 . . . . 0.0 110.306 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 27.9 p-10 -116.7 120.02 37.3 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 3' ' ' GLU . 27.7 m -114.99 110.0 30.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.339 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.593 ' HB3' HD11 ' A' ' 6' ' ' ILE . 3.2 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.898 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -114.92 113.55 24.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.65 ' N ' HD22 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -123.44 119.7 30.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -115.04 116.7 28.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.54 111.04 2.36 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.504 1.127 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -124.09 119.5 29.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -126.28 113.92 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.426 1.079 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -156.02 153.94 30.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 43.0 mt -126.18 171.51 10.82 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.356 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -33.06 41.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.53 1.144 . . . . 0.0 110.335 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.0 m-30 -53.33 -31.71 45.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 3.2 m-30 -85.52 147.51 26.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 110.985 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.1 t -112.5 -11.94 11.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.592 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -87.51 -34.41 18.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.371 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.592 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 34.6 p90 39.73 54.04 2.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.08 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -177.96 69.02 0.08 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.468 1.105 . . . . 0.0 110.993 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -35.51 3.06 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.508 1.794 . . . . 0.0 110.943 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -156.11 96.89 0.16 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -104.05 165.07 11.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 0.747 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 1.6 p -58.3 -35.16 52.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.585 1.178 . . . . 0.0 109.239 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.688 HG23 ' HE2' ' A' ' 103' ' ' LYS . 4.9 tt -61.76 -35.08 65.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.361 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.688 ' HE2' HG23 ' A' ' 102' ' ' ILE . 0.0 OUTLIER -63.48 -35.25 79.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.51 ' O ' HG12 ' A' ' 107' ' ' ILE . 1.2 tp10 -57.61 -36.85 72.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.624 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -63.53 -34.93 78.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 111.025 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.624 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 35.8 mtmt -58.99 -47.4 85.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.805 HD12 HG23 ' A' ' 108' ' ' THR . 0.8 OUTLIER -37.77 -32.5 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.805 HG23 HD12 ' A' ' 107' ' ' ILE . 2.9 p -154.38 -72.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.411 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.519 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.503 0.192 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.86 112.03 6.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.438 1.086 . . . . 0.0 109.991 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.413 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 0.0 OUTLIER -142.5 137.7 30.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.73 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.8 p -115.75 131.53 67.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.6 132.84 21.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.255 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.425 ' CG1' ' HG2' ' A' ' 84' ' ' LYS . 0.6 OUTLIER -143.8 138.06 24.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.3 p -142.17 122.66 11.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.458 ' HB ' ' NE ' ' A' ' 63' ' ' ARG . 72.3 t -125.65 125.61 68.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.306 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.414 ' ND2' ' O ' ' A' ' 86' ' ' GLY . 4.7 m-80 -115.05 116.6 28.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.468 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 77.06 42.83 18.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.935 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' C ' ' O ' ' A' ' 10' ' ' GLY . 2.5 ptt-85 32.54 50.45 0.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 0.759 . . . . 0.0 110.351 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -122.48 136.87 54.99 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.47 141.25 39.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.384 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -127.2 27.6 4.75 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.518 1.136 . . . . 0.0 111.011 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.9 p -143.16 177.82 8.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.032 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.411 ' C ' ' N ' ' A' ' 18' ' ' LYS . 2.5 mttm -63.99 -13.9 49.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 58.2 p -46.61 -24.11 0.49 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.96 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -50.63 -51.56 47.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -70.51 -112.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.445 1.09 . . . . 0.0 110.963 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.616 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 4.0 m -126.61 171.73 10.88 Favored 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.751 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -71.47 -11.03 60.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 tp -96.98 -59.97 1.68 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.329 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 20' ' ' CYS . 1.8 p -118.26 176.07 5.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.307 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -145.24 57.71 0.52 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.553 1.158 . . . . 0.0 111.043 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -107.17 -9.13 16.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.279 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 m -108.09 160.34 15.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.46 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.1 155.06 39.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 108.044 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.418 ' HA3' ' CD2' ' A' ' 39' ' ' LEU . . . -152.5 64.87 0.36 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.558 1.162 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -58.63 -53.1 62.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -74.42 -0.76 18.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.523 ' CG ' ' HB3' ' A' ' 41' ' ' PHE . 41.7 m170 -90.47 165.7 13.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.113 . . . . 0.0 109.645 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -95.26 151.12 19.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 109.364 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 t70 -93.31 154.0 18.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.579 ' CE2' ' HA3' ' A' ' 36' ' ' GLY . 33.4 t80 -113.75 142.55 45.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.548 HD12 ' HA ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -49.72 -37.43 29.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.579 ' HA3' ' CE2' ' A' ' 34' ' ' PHE . . . -58.57 -14.5 21.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.031 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.487 ' CB ' ' O ' ' A' ' 36' ' ' GLY . 5.0 tt0 84.79 43.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.751 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -149.99 178.02 9.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.384 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' CD2' ' HB2' ' A' ' 31' ' ' HIS . 2.2 mp -119.84 118.71 31.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.888 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 42.2 p90 -104.89 26.43 9.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.523 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -109.49 -0.05 19.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.966 -179.927 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.7 m -98.44 -60.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 108.279 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.745 ' HB3' HG22 ' A' ' 45' ' ' ILE . 72.3 m -110.1 -59.97 1.86 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 23.9 t70 68.92 19.15 8.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.745 HG22 ' HB3' ' A' ' 43' ' ' CYS . 1.3 tt -104.13 -53.3 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.478 ' N ' HG23 ' A' ' 45' ' ' ILE . 31.0 p -99.88 -16.75 17.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.616 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.02 169.46 9.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.238 -179.919 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.888 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 76.55 65.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -83.99 152.1 24.63 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.525 1.141 . . . . 0.0 110.273 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -83.0 2.04 36.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 111.027 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -16.2 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 111.006 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.16 -179.3 4.0 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.503 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 1.1 ttm -96.34 172.81 7.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.72 -35.12 68.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -44.96 -34.95 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.548 ' HA ' HD12 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -45.02 -42.57 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.79 -51.46 62.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -48.62 -35.0 12.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.451 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 26.9 mmmt -44.97 -55.0 5.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.409 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.1 OUTLIER -50.03 -54.96 16.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.638 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.8 m -59.32 -34.93 72.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.586 ' HB2' ' OE2' ' A' ' 68' ' ' GLU . . . -60.79 -52.43 65.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.458 ' NE ' ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -87.79 9.83 20.47 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 110.277 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 11.9 t-160 -75.59 -53.64 8.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.42 1.075 . . . . 0.0 109.568 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -114.62 -64.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.255 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.75 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.7 p -95.15 -152.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.75 ' N ' HG13 ' A' ' 66' ' ' VAL . 4.4 t0 -138.42 130.22 28.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.586 ' OE2' ' HB2' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -142.73 139.96 31.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.614 HD11 ' CG2' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -134.96 131.32 37.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.405 ' N ' HD12 ' A' ' 69' ' ' LEU . 4.8 t60 -143.69 140.06 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.587 1.179 . . . . 0.0 109.609 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.551 HG21 ' CG ' ' A' ' 104' ' ' GLU . 0.1 OUTLIER -134.97 130.23 51.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 37.5 m-20 -144.22 140.03 29.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 129.98 5.3 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 14.8 t30 -144.39 139.48 28.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -58.5 -13.9 6.66 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.555 1.16 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -99.9 -7.34 25.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.308 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.5 ' C ' HD23 ' A' ' 77' ' ' LEU . 5.5 tt -50.32 -47.95 55.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.091 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.06 29.65 0.15 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.428 1.08 . . . . 0.0 110.967 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 48.1 47.69 18.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.329 -179.899 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 47.4 m-20 -124.47 119.68 29.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.49 ' O ' HD23 ' A' ' 82' ' ' LEU . 2.9 p -116.87 110.56 31.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.73 ' HB2' HG23 ' A' ' 4' ' ' VAL . 20.7 mt -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.6 HD11 HG11 ' A' ' 101' ' ' VAL . 5.4 tt -114.98 118.05 32.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.425 ' HG2' ' CG1' ' A' ' 6' ' ' ILE . 5.4 tptm -125.07 119.98 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -114.96 117.43 30.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 86' ' ' GLY . . . . . 0.414 ' O ' ' ND2' ' A' ' 9' ' ' ASN . . . -117.44 120.08 4.66 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.605 1.191 . . . . 0.0 110.945 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -124.86 119.9 30.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.728 . . . . 0.0 110.349 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -114.92 116.27 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.27 154.5 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 110.268 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -151.39 157.08 41.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.27 -33.39 75.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -76.79 1.81 16.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -98.67 150.55 21.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 -179.894 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 16.5 t -109.78 -10.73 11.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 1.8 tppp? -83.1 -54.09 5.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.642 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 27.8 p90 34.46 59.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.43 122.4 6.46 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.58 1.175 . . . . 0.0 111.049 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 134.68 18.16 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.475 1.776 . . . . 0.0 110.983 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -114.8 83.3 0.33 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.401 1.063 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -92.78 147.88 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 0.729 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.6 HG11 HD11 ' A' ' 83' ' ' LEU . 17.3 m -47.74 -34.92 4.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -41.22 91.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.487 ' CD ' ' HD3' ' A' ' 106' ' ' LYS . 0.3 OUTLIER -63.45 -35.03 79.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.232 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.91 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.7 tp10 -45.57 -51.39 12.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.435 ' CD1' ' HB3' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -47.1 -34.98 6.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.56 ' O ' ' C ' ' A' ' 107' ' ' ILE . 3.5 pttm -55.72 -15.43 3.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.91 HG23 ' O ' ' A' ' 104' ' ' GLU . 5.2 pt -26.8 -48.47 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.463 ' N ' ' O ' ' A' ' 106' ' ' LYS . 21.8 p -151.36 -50.9 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.435 ' HB3' ' CD1' ' A' ' 105' ' ' PHE . 22.5 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.3 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.494 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -119.1 130.28 55.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.0 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.809 ' H ' HG22 ' A' ' 81' ' ' VAL . 0.0 OUTLIER -144.89 124.73 13.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.7 p -130.7 122.23 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -143.27 131.25 21.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.486 ' CG1' ' HB2' ' A' ' 84' ' ' LYS . 4.5 mp -142.44 128.62 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.48 HG23 HD12 ' A' ' 69' ' ' LEU . 9.1 p -126.09 139.56 51.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.566 HG22 ' HE3' ' A' ' 59' ' ' LYS . 3.2 m -131.1 110.88 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 13.9 m-20 -128.03 112.57 14.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.02 -0.1 25.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CG ' ' NH1' ' A' ' 63' ' ' ARG . 2.2 ttm-85 46.87 53.54 10.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.55 154.18 38.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -134.59 147.04 50.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.21 53.14 0.3 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.488 1.118 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -156.14 178.65 10.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.453 0.737 . . . . 0.0 110.03 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -3.99 29.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.355 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.4 p -48.49 -34.58 11.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.969 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.58 ' HA ' HD13 ' A' ' 39' ' ' LEU . 4.0 mttt -55.16 -20.16 9.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -81.03 -123.71 0.59 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.703 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 0.0 OUTLIER -138.18 163.72 31.0 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.412 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.53 -18.56 65.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -106.91 -60.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.258 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' CYS . 1.3 m -105.98 170.42 7.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 108.347 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.0 63.75 0.31 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.427 1.079 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.09 -14.87 14.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 t -111.79 157.09 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -156.59 147.64 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.527 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -163.88 148.88 15.51 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -94.52 -18.92 20.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 0.824 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 14.4 t80 -74.21 -0.6 17.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.557 1.16 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.942 ' CB ' HD21 ' A' ' 39' ' ' LEU . 2.8 m-70 -111.67 178.84 4.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.553 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -127.39 170.89 12.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.217 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -117.53 154.66 31.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -113.43 173.7 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.679 HD12 ' OE1' ' A' ' 56' ' ' GLU . 0.1 OUTLIER -53.45 -42.73 67.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.598 1.186 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.417 ' O ' ' HB3' ' A' ' 37' ' ' GLU . . . -58.18 -12.42 11.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.532 1.145 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.417 ' HB3' ' O ' ' A' ' 36' ' ' GLY . 2.5 tt0 69.53 57.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 110.292 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.412 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.5 OUTLIER -150.04 179.92 7.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.942 HD21 ' CB ' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -130.68 117.99 20.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.771 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 1.2 p90 -105.07 22.65 14.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.479 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -109.26 -0.05 19.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -102.37 -55.64 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 108.367 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.502 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 1.4 p -110.14 -59.7 1.9 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.152 . . . . 0.0 108.267 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.618 ' C ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 66.21 14.94 9.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.57 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.01 -62.93 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 46' ' ' CYS . . . . . 0.57 ' N ' HG22 ' A' ' 45' ' ' ILE . 16.3 p -87.26 -16.75 34.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.226 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.703 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.05 170.04 8.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.771 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.92 65.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -84.0 145.68 28.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -75.76 2.0 13.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 20.1 ptm -72.75 -1.05 14.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.039 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.404 ' OD1' ' OE2' ' A' ' 56' ' ' GLU . 2.7 m-80 -110.05 168.87 9.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.488 ' CB ' ' HG3' ' A' ' 56' ' ' GLU . 0.4 OUTLIER -90.26 159.1 16.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -52.98 52.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.71 -35.19 5.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.679 ' OE1' HD12 ' A' ' 35' ' ' LEU . 2.9 mt-10 -48.83 -44.11 39.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.98 -44.73 88.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -44.97 -35.07 2.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.943 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.566 ' HE3' HG22 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -45.0 -46.99 11.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.44 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.66 -49.46 47.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.617 1.198 . . . . 0.0 109.578 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.44 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 5.5 m -64.96 -35.04 79.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.543 1.152 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.786 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -62.85 -57.05 12.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.473 ' NH1' ' CG ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -76.1 10.17 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.456 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 12.9 t-80 -76.38 -64.47 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.603 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.89 -51.28 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.636 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -94.93 -153.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.636 ' H ' HG12 ' A' ' 66' ' ' VAL . 2.2 m-20 -139.78 132.39 28.82 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.931 ' O ' HD13 ' A' ' 69' ' ' LEU . 1.6 tm-20 -145.06 140.01 27.79 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.931 HD13 ' O ' ' A' ' 68' ' ' GLU . 0.3 OUTLIER -135.02 133.09 39.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.103 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.17 . . . . 0.0 109.651 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.764 HG23 HG21 ' A' ' 107' ' ' ILE . 0.2 OUTLIER -134.97 130.07 51.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.551 1.157 . . . . 0.0 109.227 -179.934 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.05 140.05 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.07 130.18 5.36 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.575 1.172 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 19.8 m-20 -145.01 131.59 19.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -73.95 -3.0 26.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -108.28 -5.61 16.72 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -64.96 0.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 165.36 34.55 0.02 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.92 53.02 12.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.762 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 82' ' ' LEU . 10.0 p-10 -122.52 119.79 31.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.809 HG22 ' H ' ' A' ' 3' ' ' GLU . 52.7 t -120.63 109.93 26.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.694 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -123.56 120.0 31.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.482 ' HA ' HD12 ' A' ' 83' ' ' LEU . 1.7 tp -114.94 116.25 28.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.486 ' HB2' ' CG1' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -125.0 119.97 30.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.602 1.188 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.477 ' CG ' HG13 ' A' ' 101' ' ' VAL . 0.6 OUTLIER -114.94 119.98 38.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.2 118.6 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -124.93 119.95 30.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.218 -179.917 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -129.92 115.13 16.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -148.65 153.7 38.66 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 1.092 . . . . 0.0 110.257 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.544 HD12 ' HB3' ' A' ' 92' ' ' PHE . 0.0 OUTLIER -131.54 174.0 10.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -64.69 -31.34 72.52 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 92' ' ' PHE . . . . . 0.544 ' HB3' HD12 ' A' ' 90' ' ' LEU . 7.9 t80 -64.84 -21.99 66.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -87.07 139.76 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.974 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 94' ' ' VAL . 59.1 t -99.99 -2.16 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.348 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.596 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.4 mttt -87.76 -49.33 7.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.596 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 50.6 p90 40.51 39.9 0.8 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.78 148.28 42.41 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.499 1.124 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 98' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 99' ' ' GLY . 18.3 Cg_endo -75.04 5.88 3.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 0.0 110.917 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 99' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 98' ' ' PRO . . . 32.13 62.16 0.3 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -92.43 163.21 13.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 0.777 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.553 ' O ' ' CG ' ' A' ' 104' ' ' GLU . 15.1 m -44.94 -36.41 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.471 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 mt -46.2 -52.07 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -35.81 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.837 ' O ' HG23 ' A' ' 107' ' ' ILE . 4.0 pt-20 -45.07 -36.23 3.46 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.266 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.645 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -45.14 -35.1 2.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.005 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.499 ' HG3' ' CZ ' ' A' ' 105' ' ' PHE . 1.2 mtpp -53.84 -19.35 4.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.837 HG23 ' O ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -37.26 -41.29 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.666 HG23 HD12 ' A' ' 107' ' ' ILE . 32.9 p -137.71 -59.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.455 0.169 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.3 m -144.94 114.92 7.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 110.019 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.553 ' O ' HG23 ' A' ' 81' ' ' VAL . 75.9 mt-10 -141.0 110.02 6.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.2 p -120.99 120.13 61.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -137.56 139.58 40.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.913 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.461 ' CD1' ' HB3' ' A' ' 84' ' ' LYS . 0.4 OUTLIER -144.41 121.91 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.7 p -121.14 126.15 74.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.368 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.417 HG13 ' O ' ' A' ' 12' ' ' GLU . 3.4 t -130.23 112.97 24.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.0 110.06 17.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.365 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.517 ' O ' ' HG2' ' A' ' 11' ' ' ARG . . . 82.0 54.15 3.49 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.002 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.654 ' CB ' HH21 ' A' ' 63' ' ' ARG . 0.2 OUTLIER 29.94 47.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 0.741 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.417 ' O ' HG13 ' A' ' 8' ' ' VAL . 7.3 tp10 -93.4 130.26 39.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.342 179.936 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.49 ' HB3' ' HE2' ' A' ' 18' ' ' LYS . . . -139.47 162.78 34.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.7 43.65 0.28 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.564 1.165 . . . . 0.0 110.97 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -154.03 177.8 10.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 0.707 . . . . 0.0 109.962 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.12 -3.76 41.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 9.1 p -54.43 -33.68 59.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.982 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.49 ' HE2' ' HB3' ' A' ' 13' ' ' ALA . 2.1 mmmt -50.46 -28.47 8.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -74.07 -102.45 0.09 OUTLIER Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 7.7 m -135.16 169.45 17.43 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.457 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -65.63 -45.25 83.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.552 HD13 ' C ' ' A' ' 22' ' ' LEU . 2.9 tm? -96.79 -45.83 6.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.16 177.4 6.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 108.345 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.49 55.18 0.26 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.06 -13.47 14.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 0.741 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' THR . . . . . 0.558 HG21 ' CB ' ' A' ' 42' ' ' CYS . 9.9 m -102.19 173.05 6.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.433 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.527 ' CG ' ' C ' ' A' ' 26' ' ' THR . 0.0 OUTLIER -167.71 139.24 3.02 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.68 147.69 9.63 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -104.77 -39.76 6.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -51.0 -20.77 1.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.971 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.602 ' CB ' HD21 ' A' ' 39' ' ' LEU . 1.1 m-70 -93.24 169.02 10.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.564 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.614 ' HB3' ' CD2' ' A' ' 60' ' ' HIS . . . -119.3 152.51 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -116.46 175.22 5.66 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.574 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 4.2 m-85 -108.56 179.52 4.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 0.0 110.973 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.446 ' CD2' ' HD2' ' A' ' 59' ' ' LYS . 24.2 mt -53.12 -26.83 17.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.495 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -85.5 25.16 6.6 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.495 ' C ' ' O ' ' A' ' 36' ' ' GLY . 3.3 pt-20 30.87 73.64 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 0.791 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.457 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 2.7 p30 -150.06 146.0 26.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.602 HD21 ' CB ' ' A' ' 31' ' ' HIS . 2.1 tm? -113.67 119.81 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.162 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.684 ' CG ' ' HB2' ' A' ' 48' ' ' ALA . 34.7 p90 -105.13 -7.79 18.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.461 ' H ' HD22 ' A' ' 39' ' ' LEU . 37.4 t80 -66.57 -6.62 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.411 1.069 . . . . 0.0 110.983 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' CYS . . . . . 0.558 ' CB ' HG21 ' A' ' 26' ' ' THR . 2.6 p -82.84 -59.57 2.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.384 179.898 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.437 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.8 p -110.12 -53.63 2.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.272 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.483 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 72.49 14.83 5.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.2 mt -104.07 -63.05 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.7 p -90.22 -10.07 45.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.07 169.59 9.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.684 ' HB2' ' CG ' ' A' ' 40' ' ' PHE . . . 64.44 64.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -83.88 145.24 28.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -78.09 -1.99 35.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.4 mtp -65.1 -9.72 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -100.48 -177.88 3.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 21.8 mmt -86.62 150.57 24.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 110.924 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 57' ' ' ALA . 7.0 ptt? -64.85 -43.22 93.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.414 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.4 m-20 -45.47 -36.04 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 41.0 mt-10 -52.85 -37.92 60.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.261 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.574 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.93 -54.76 25.69 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.435 1.084 . . . . 0.0 109.362 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -46.45 -40.03 11.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.994 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.446 ' HD2' ' CD2' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -64.86 -45.34 86.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.614 ' CD2' ' HB3' ' A' ' 32' ' ' ALA . 0.2 OUTLIER -50.38 -44.3 54.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.6 m -64.55 -35.02 79.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.398 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.642 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -76.67 -36.66 57.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.654 HH21 ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -77.78 9.7 3.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 110.27 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -92.02 -48.95 6.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 5.4 p-10 -114.99 -52.88 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.414 1.071 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.442 HG13 ' ND2' ' A' ' 65' ' ' ASN . 13.7 m -94.89 -153.4 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.417 ' N ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER -137.43 137.04 38.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.642 ' HB2' ' HB3' ' A' ' 62' ' ' ALA . 2.4 mm-40 -144.75 140.0 28.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.802 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 129.97 35.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 70' ' ' HIS . . . . . 0.456 ' N ' ' OE2' ' A' ' 104' ' ' GLU . 68.1 m-70 -144.94 140.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.566 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.448 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.02 129.92 51.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.95 140.01 27.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 129.95 5.3 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.431 1.082 . . . . 0.0 111.066 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -144.72 139.97 28.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 0.755 . . . . 0.0 109.346 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 16.6 p90 -59.4 -14.01 10.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.79 -4.69 16.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.351 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 7.6 tt -52.22 -46.13 65.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 0.0 109.258 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 78' ' ' GLY . . . . . 0.44 ' O ' ' HB2' ' A' ' 79' ' ' ARG . . . 145.42 -2.18 1.08 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 79' ' ' ARG . . . . . 0.44 ' HB2' ' O ' ' A' ' 78' ' ' GLY . 7.8 mtp180 65.8 53.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 0.743 . . . . 0.0 110.236 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -122.13 120.0 32.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 3' ' ' GLU . 2.6 p -117.1 110.35 30.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.42 HD12 ' HA2' ' A' ' 36' ' ' GLY . 90.1 mt -125.01 119.96 30.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.548 HD21 HG11 ' A' ' 101' ' ' VAL . 2.5 tt -115.26 110.0 18.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.461 ' HB3' ' CD1' ' A' ' 6' ' ' ILE . 0.8 OUTLIER -125.02 119.96 30.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.502 ' OD1' HG13 ' A' ' 101' ' ' VAL . 76.3 m-20 -114.89 114.24 25.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -122.26 119.9 4.15 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.473 1.108 . . . . 0.0 110.987 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -122.19 120.04 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.276 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 88' ' ' ASP . . . . . 0.609 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 15.7 t0 -116.96 135.65 53.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.452 ' NH1' ' C ' ' A' ' 90' ' ' LEU . 0.7 OUTLIER -146.51 131.03 17.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 110.323 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 90' ' ' LEU . . . . . 0.452 ' C ' ' NH1' ' A' ' 89' ' ' ARG . 28.0 mt -118.26 167.62 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 16.8 ptt85 -75.9 -12.62 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -77.05 -33.95 57.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -123.97 152.55 42.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.061 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 72.1 t -111.21 -41.12 4.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -62.99 -63.62 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.42 179.927 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.609 ' CD1' ' O ' ' A' ' 88' ' ' ASP . 0.3 OUTLIER 36.18 55.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.023 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 97' ' ' GLY . . . . . 0.559 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -23.7 95.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.489 1.118 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 98' ' ' PRO . . . . . 0.44 ' N ' ' O ' ' A' ' 96' ' ' PHE . 18.5 Cg_endo -74.96 83.84 1.75 Allowed 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.568 1.825 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.13 97.88 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.97 154.22 19.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.578 0.811 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.548 HG11 HD21 ' A' ' 83' ' ' LEU . 34.9 m -46.63 -37.4 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 2.7 tp -64.75 -43.05 96.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 42.1 mmtt -65.02 -47.67 76.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 109.349 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.551 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 1.1 tp10 -62.07 -45.98 91.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.631 ' CD2' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -45.04 -35.09 2.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.921 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.519 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 33.2 mtmt -56.79 -48.5 77.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.566 HD13 HD21 ' A' ' 69' ' ' LEU . 0.9 OUTLIER -32.77 -41.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.592 HG23 ' N ' ' A' ' 109' ' ' ASP . 8.9 t -156.3 -58.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 1.076 . . . . 0.0 110.435 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.631 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 1.6 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.483 0.182 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -121.55 122.4 39.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 8.2 mt-10 -143.86 128.46 18.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.6 p -115.04 139.55 40.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.78 ' CG ' HD12 ' A' ' 71' ' ' ILE . 0.1 OUTLIER -143.04 125.4 15.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.707 HD13 ' HA ' ' A' ' 35' ' ' LEU . 4.3 tt -139.37 129.05 30.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.6 p -141.91 134.34 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 5.3 t -143.07 113.21 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -117.59 112.73 20.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.451 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 76.95 40.96 24.09 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.585 ' N ' ' CD ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 35.01 50.52 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.7 134.04 36.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.494 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -114.72 138.55 50.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.59 28.41 0.19 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.499 1.125 . . . . 0.0 111.053 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -133.39 170.35 15.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.55 0.794 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.8 mmtp -82.15 11.65 5.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.464 ' CB ' ' HG2' ' A' ' 37' ' ' GLU . 7.8 p -82.04 -13.48 57.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.415 1.072 . . . . 0.0 109.973 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.542 ' O ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -53.75 -38.5 64.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.46 ' O ' ' HB2' ' A' ' 39' ' ' LEU . . . -76.72 -141.22 1.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.562 1.164 . . . . 0.0 111.027 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -103.84 158.1 16.63 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.347 -0.982 . . . . 0.0 108.347 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.567 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -51.0 -24.6 3.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.492 HD13 ' C ' ' A' ' 22' ' ' LEU . 3.4 tm? -70.01 -59.88 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.48 ' SG ' HD13 ' A' ' 22' ' ' LEU . 6.3 m -142.92 165.91 26.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 108.289 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -113.14 69.73 0.23 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.592 1.183 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.57 -32.8 6.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.321 179.916 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -90.19 157.39 17.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -139.89 144.51 37.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.03 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLY . . . . . 0.517 ' CA ' HD21 ' A' ' 39' ' ' LEU . . . -166.59 117.23 0.73 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.51 1.131 . . . . 0.0 110.986 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.66 -38.63 11.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 0.727 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -50.1 -21.18 1.18 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 111.027 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.627 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 9.9 t60 -91.52 171.07 9.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.614 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.605 ' N ' ' CG ' ' A' ' 31' ' ' HIS . . . -115.93 120.21 38.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -86.07 134.68 33.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 29.4 m-85 -98.0 179.98 4.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.707 ' HA ' HD13 ' A' ' 6' ' ' ILE . 0.4 OUTLIER -49.93 -27.88 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.81 -31.37 58.06 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.971 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.464 ' HG2' ' CB ' ' A' ' 17' ' ' SER . 3.3 tt0 72.46 49.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 0.773 . . . . 0.0 110.352 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.567 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -150.08 173.33 13.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.627 ' HG ' ' CD2' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -109.59 119.54 39.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.799 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -102.31 8.75 40.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.951 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.581 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 3.1 t80 -99.12 -0.71 41.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.8 p -107.46 -55.26 2.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.102 . . . . 0.0 108.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.403 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.3 t -109.76 -60.08 1.83 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 108.242 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.588 ' HB2' ' CD2' ' A' ' 40' ' ' PHE . 0.0 OUTLIER 63.01 14.88 7.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 82.0 mt -104.07 -63.14 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.6 p -93.57 -9.99 36.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 108.275 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.97 168.43 9.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.239 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.799 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 67.68 63.92 0.4 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -84.17 130.04 34.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 50' ' ' PHE . . . . . 0.47 ' CG ' ' O ' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -76.32 0.63 18.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 5.8 ttm -55.22 -18.07 5.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.48 -175.5 5.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.602 1.189 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.45 158.55 20.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.98 -36.04 62.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 111.005 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -44.95 -35.07 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.517 ' CB ' ' HB2' ' A' ' 35' ' ' LEU . 8.1 pt-20 -44.91 -40.16 6.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.68 -52.73 55.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.21 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.749 ' O ' HG22 ' A' ' 61' ' ' THR . 13.8 m-85 -61.91 -35.22 77.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.014 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -44.99 -35.34 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.413 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.0 OUTLIER -64.68 -55.01 22.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.153 . . . . 0.0 109.591 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.749 HG22 ' O ' ' A' ' 58' ' ' PHE . 7.9 t -61.18 -34.93 75.85 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.419 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.972 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -56.81 -55.19 37.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.603 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -86.91 8.33 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 1.9 t60 -75.03 -55.94 5.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.596 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.16 -54.79 2.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.452 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.1 m -94.93 -159.72 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.372 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -134.97 130.01 35.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 109.289 -179.91 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.972 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -145.03 140.03 27.85 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.669 ' H ' HD23 ' A' ' 69' ' ' LEU . 2.2 pt? -135.03 131.01 36.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.584 1.177 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -138.65 140.02 38.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.606 1.192 . . . . 0.0 109.586 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.78 HD12 ' CG ' ' A' ' 5' ' ' ASN . 2.9 tt -135.0 130.0 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -144.99 140.04 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.584 1.177 . . . . 0.0 109.261 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.15 130.11 5.33 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 74' ' ' ASN . . . . . 0.432 ' HB2' HD13 ' A' ' 77' ' ' LEU . 20.2 m-20 -145.01 139.39 27.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.254 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 20.3 p90 -71.08 -3.29 18.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 111.002 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -111.23 -5.35 14.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.432 HD13 ' HB2' ' A' ' 74' ' ' ASN . 4.0 tp -51.36 -64.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.95 33.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 47.97 52.45 12.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.393 0.702 . . . . 0.0 110.3 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -117.24 117.68 30.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.476 ' O ' HD23 ' A' ' 82' ' ' LEU . 6.5 p -122.55 110.12 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.476 HD23 ' O ' ' A' ' 81' ' ' VAL . 27.5 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.84 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.3 OUTLIER -115.71 110.02 18.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.434 ' N ' HD22 ' A' ' 83' ' ' LEU . 3.1 tmmm? -125.02 119.98 30.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.515 ' OD1' HD21 ' A' ' 83' ' ' LEU . 0.9 OUTLIER -115.05 114.23 25.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.51 115.5 3.43 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.46 1.1 . . . . 0.0 110.931 -179.928 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -124.73 119.22 28.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 0.791 . . . . 0.0 110.284 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -115.4 138.68 50.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.3 127.92 38.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -134.69 176.78 8.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -32.07 72.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -62.76 -33.33 74.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.22 125.86 42.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.084 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 94' ' ' VAL . . . . . 0.513 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 0.5 OUTLIER -113.09 -37.69 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -59.71 -29.78 68.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.513 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 15.7 m-85 60.17 55.58 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.94 110.13 2.65 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 123.71 8.09 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.528 1.804 . . . . 0.0 111.053 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -94.51 95.87 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 100' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -116.92 153.21 32.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 0.784 . . . . 0.0 109.352 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.539 HG23 ' OD1' ' A' ' 5' ' ' ASN . 2.5 p -46.62 -37.53 3.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.435 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 6.8 tt -65.09 -41.72 92.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.447 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 43.8 mmtt -65.05 -37.31 87.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 59.5 mm-40 -45.25 -35.14 3.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.582 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.8 OUTLIER -45.62 -35.04 3.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 110.977 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -46.94 -26.02 0.91 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.334 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.0 OUTLIER -39.02 -37.11 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.952 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.602 HG23 ' CD1' ' A' ' 107' ' ' ILE . 2.0 p -139.71 -64.24 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.422 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.103 . . . . 0.0 109.263 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.521 0.2 . . . . 0.0 111.08 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -139.96 134.75 31.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.574 ' O ' HG23 ' A' ' 81' ' ' VAL . 0.3 OUTLIER -145.05 123.43 12.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.5 HG13 ' O ' ' A' ' 4' ' ' VAL . 11.2 p -115.07 110.6 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.449 ' O ' HD12 ' A' ' 6' ' ' ILE . 6.7 p30 -130.15 132.66 46.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.902 ' HB ' HD23 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -142.41 127.63 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.2 p -126.17 123.59 64.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.61 1.194 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.47 HG13 ' H ' ' A' ' 12' ' ' GLU . 74.1 t -117.96 130.6 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ASN . . . . . 0.42 ' O ' ' OD2' ' A' ' 88' ' ' ASP . 3.6 t-20 -119.24 114.67 22.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 64.26 27.37 71.47 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.527 1.142 . . . . 0.0 110.932 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 64.57 59.55 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.271 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.47 ' H ' HG13 ' A' ' 8' ' ' VAL . 45.2 tp10 -104.22 147.61 27.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 110.267 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.65 145.76 32.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -109.22 -25.58 5.51 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.09 -179.84 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 0.766 . . . . 0.0 110.013 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -88.22 15.67 7.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 19' ' ' GLY . 17.9 p -42.95 -27.69 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 16' ' ' LYS . 3.9 mtpp -50.57 -22.48 2.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.407 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -83.34 -106.42 0.51 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.474 1.109 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' CYS . 77.2 m -127.21 163.5 23.76 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.598 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -58.66 -39.74 81.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 20.3 tp -106.51 -44.11 4.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.4 m -90.42 160.3 16.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 108.277 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.37 77.03 0.19 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.477 1.11 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.64 -41.18 4.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 0.806 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -91.05 154.84 19.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.437 1.086 . . . . 0.0 110.335 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' TRP . . . . . 0.447 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -154.77 141.51 19.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 107.971 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 174.5 168.08 34.79 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -106.69 -22.21 12.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 0.729 . . . . 0.0 109.316 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -50.13 -27.68 6.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.839 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -97.41 166.98 11.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 0.0 109.58 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.94 159.53 15.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -111.23 175.26 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.58 1.175 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' PHE . . . . . 0.479 ' HA ' ' CD ' ' A' ' 56' ' ' GLU . 31.0 m-85 -134.5 159.22 41.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.902 HD23 ' HB ' ' A' ' 6' ' ' ILE . 8.5 mt -51.9 -28.98 18.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -73.04 -1.15 55.69 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.401 ' OE2' ' HB2' ' A' ' 84' ' ' LYS . 0.3 OUTLIER 58.6 56.29 4.33 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.546 0.792 . . . . 0.0 110.262 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.598 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.6 OUTLIER -150.12 155.8 40.49 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.839 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.5 OUTLIER -117.57 117.81 30.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.304 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.656 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -104.27 27.92 7.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 110.936 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.488 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.61 -6.08 18.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.976 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.4 p -108.69 -49.57 3.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.444 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -109.98 -59.82 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 108.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.444 ' OD2' ' O ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 59.13 15.32 4.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 10.9 mm -103.95 -62.45 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.26 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.0 p -92.39 -11.51 34.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.11 . . . . 0.0 108.271 -179.918 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.622 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.84 169.65 8.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.656 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.4 64.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 109.327 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -83.69 145.68 28.64 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 39.9 t80 -76.23 2.07 14.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.408 ' HG2' ' ND2' ' A' ' 52' ' ' ASN . 0.2 OUTLIER -54.89 -16.49 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.907 -179.908 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ASN . . . . . 0.408 ' ND2' ' HG2' ' A' ' 51' ' ' MET . 5.1 m120 -107.19 -175.07 2.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -107.24 163.08 13.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 110.936 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 18.1 ptm -61.68 -35.15 77.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 17.1 m-20 -45.05 -34.94 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.479 ' CD ' ' HA ' ' A' ' 34' ' ' PHE . 3.9 tp10 -46.12 -51.71 13.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -44.99 -37.11 3.78 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 7.6 t80 -59.38 -35.01 73.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -45.55 -54.82 7.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -54.89 28.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.634 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 21.5 m -51.55 -35.22 39.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.075 . . . . 0.0 110.353 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.549 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -80.77 -54.08 5.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 79.6 mtm180 -65.6 4.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.343 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.527 ' H ' ' C ' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -75.14 -57.86 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.557 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 14.1 t-20 -114.74 -54.4 2.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.722 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.7 t -95.44 -158.45 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.722 ' H ' HG12 ' A' ' 66' ' ' VAL . 11.6 m-20 -136.74 139.82 42.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.549 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 38.1 mt-10 -140.26 140.01 35.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.497 ' H ' HD12 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -134.97 130.01 35.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 9.6 t60 -141.97 140.02 32.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.628 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ILE . . . . . 0.567 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.2 OUTLIER -135.04 129.94 51.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 72' ' ' ASP . . . . . 0.567 ' N ' HD12 ' A' ' 71' ' ' ILE . 0.5 OUTLIER -144.95 140.02 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 130.06 5.33 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.547 1.154 . . . . 0.0 110.921 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.9 t30 -145.01 139.98 27.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.324 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.477 ' CD1' ' O ' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.72 -7.0 6.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -105.22 -16.86 14.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.06 -48.6 52.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 109.385 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.17 20.2 0.26 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.443 1.089 . . . . 0.0 111.068 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 48.1 52.89 12.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.525 0.78 . . . . 0.0 110.381 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 4.9 m-80 -119.12 118.72 32.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 -179.919 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 3' ' ' GLU . 8.3 p -116.35 110.07 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.554 ' N ' HD12 ' A' ' 82' ' ' LEU . 2.4 mp -124.99 117.85 24.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.657 ' O ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -118.85 110.02 16.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 109.243 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.401 ' HB2' ' OE2' ' A' ' 37' ' ' GLU . 0.1 OUTLIER -124.98 120.01 30.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.267 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.415 ' OD1' ' CG2' ' A' ' 101' ' ' VAL . 0.0 OUTLIER -114.99 116.19 28.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.343 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.43 117.1 3.59 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.513 1.133 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -124.31 119.75 30.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 0.721 . . . . 0.0 110.361 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 88' ' ' ASP . . . . . 0.42 ' OD2' ' O ' ' A' ' 9' ' ' ASN . 24.9 p30 -123.31 154.0 39.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.352 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.9 144.42 20.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.338 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.3 mt -152.43 177.49 10.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.1 ptp180 -57.43 -20.61 31.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 110.275 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -65.04 -15.52 62.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.468 1.105 . . . . 0.0 110.982 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 93' ' ' TYR . . . . . 0.466 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 0.1 OUTLIER -95.96 155.22 16.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.57 -40.59 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.407 ' HG3' ' N ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -94.38 -25.52 16.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CD1' ' HB3' ' A' ' 93' ' ' TYR . 45.6 m-85 52.16 57.06 6.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.023 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -93.51 116.83 5.29 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.576 1.173 . . . . 0.0 110.945 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 171.42 18.36 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.483 1.781 . . . . 0.0 110.983 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -129.31 93.25 0.33 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -90.34 178.3 6.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 101' ' ' VAL . . . . . 0.415 ' CG2' ' OD1' ' A' ' 85' ' ' ASN . 51.1 t -55.35 -40.65 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 102' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.5 OUTLIER -55.94 -39.02 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.266 179.936 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.91 -35.55 81.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.436 ' HG2' ' N ' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -63.4 -39.72 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.441 1.088 . . . . 0.0 110.273 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.436 ' N ' ' HG2' ' A' ' 104' ' ' GLU . 1.1 m-85 -58.0 -35.4 71.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 111.055 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 106' ' ' LYS . . . . . 0.45 ' C ' ' N ' ' A' ' 108' ' ' THR . 28.3 ttpt -44.81 -26.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.233 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.823 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -37.98 -32.0 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.823 HG22 HG23 ' A' ' 107' ' ' ILE . 1.9 t -164.41 -39.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.6 t0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.548 0.214 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.98 134.48 45.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.948 -179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -141.84 121.56 13.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.973 HG22 HD12 ' A' ' 82' ' ' LEU . 13.9 t -117.29 115.87 50.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ASN . . . . . 0.883 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -140.63 117.54 11.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.883 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -138.17 133.99 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.37 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.611 HG11 ' OE1' ' A' ' 104' ' ' GLU . 41.5 t -144.26 139.19 24.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 83.5 t -122.71 117.55 52.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.8 t-20 -115.16 110.54 19.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.252 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.17 16.36 15.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.476 1.11 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.8 mtm180 39.16 50.51 1.88 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.48 0.753 . . . . 0.0 110.229 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -120.91 139.66 52.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.46 ' HB3' ' NZ ' ' A' ' 18' ' ' LYS . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -162.46 38.72 0.36 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 111.057 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.432 ' C ' ' H ' ' A' ' 17' ' ' SER . 8.4 p -127.68 180.0 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 0.722 . . . . 0.0 110.078 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.67 14.66 1.6 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' SER . . . . . 0.436 ' HB2' ' CA ' ' A' ' 37' ' ' GLU . 27.4 p -80.51 7.0 10.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LYS . . . . . 0.543 ' HA ' HD23 ' A' ' 39' ' ' LEU . 40.9 mttm -90.74 -20.51 22.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.441 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -83.19 -149.43 8.71 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.433 1.083 . . . . 0.0 111.02 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.523 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 35.2 m -97.41 161.1 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.53 -48.27 80.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -58.08 -57.74 11.5 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.569 1.168 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 29.4 p -144.07 154.5 43.29 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 108.289 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.69 96.57 0.75 Allowed Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.98 -33.46 6.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -98.57 136.98 37.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.433 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -124.58 149.04 47.44 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 171.99 132.28 1.47 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.542 1.151 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -92.29 -2.79 56.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.421 0.718 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -78.88 -0.32 30.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 111.011 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.813 ' HB3' HD11 ' A' ' 39' ' ' LEU . 15.8 m170 -113.99 169.49 8.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.534 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ALA . . . . . 0.439 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . . . -109.17 129.25 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ASP . . . . . 0.609 ' HA ' HD22 ' A' ' 39' ' ' LEU . 4.5 p-10 -95.83 163.75 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 89.9 m-85 -111.32 178.98 4.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' LEU . . . . . 0.495 ' CB ' ' OE2' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -60.85 -21.83 63.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLY . . . . . 0.513 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.22 32.04 4.54 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' GLU . . . . . 0.513 ' C ' ' O ' ' A' ' 36' ' ' GLY . 6.1 pt-20 30.04 55.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -137.35 166.55 23.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' LEU . . . . . 0.813 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -132.81 117.94 18.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 40' ' ' PHE . . . . . 0.508 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.07 19.14 21.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 41' ' ' PHE . . . . . 0.615 ' H ' HD12 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -101.98 -0.06 34.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.981 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.43 -50.88 2.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 1.149 . . . . 0.0 108.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' CYS . . . . . 0.429 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 23.1 m -109.63 -59.95 1.84 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.518 1.136 . . . . 0.0 108.273 -179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 44' ' ' ASP . . . . . 0.475 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 62.32 14.83 7.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 20.7 mt -104.0 -62.93 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.2 p -90.49 -10.68 42.73 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.517 1.136 . . . . 0.0 108.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ALA . . . . . 0.602 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.12 167.52 10.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 77.59 64.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -83.92 141.77 31.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -74.95 -0.89 20.18 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.448 1.092 . . . . 0.0 110.935 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -4.0 21.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -102.65 174.13 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' MET . . . . . 0.432 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -90.54 155.92 18.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.593 ' HG2' ' N ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -64.5 -34.94 79.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 111.053 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 55' ' ' ASP . . . . . 0.593 ' N ' ' HG2' ' A' ' 54' ' ' MET . 0.4 OUTLIER -59.27 -35.08 73.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.309 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 35' ' ' LEU . 0.7 OUTLIER -45.06 -44.83 10.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.84 -45.18 87.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -50.53 -38.95 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.436 ' NZ ' ' O ' ' A' ' 6' ' ' ILE . 4.6 tppp? -45.0 -53.09 8.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 60' ' ' HIS . . . . . 0.419 ' HA ' ' NH1' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -44.99 -55.0 5.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 109.607 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.402 ' O ' ' HB3' ' A' ' 64' ' ' HIS . 0.5 OUTLIER -64.92 -35.02 79.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 62' ' ' ALA . . . . . 0.681 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.14 -47.8 78.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' ARG . . . . . 0.439 ' NH2' ' HA ' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -87.53 9.88 19.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.295 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 64' ' ' HIS . . . . . 0.405 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 10.1 t-80 -84.7 -48.27 9.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.556 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -114.44 -59.73 1.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 109.288 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 66' ' ' VAL . . . . . 0.627 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.94 -154.81 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.627 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.4 OUTLIER -135.53 133.02 37.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 68' ' ' GLU . . . . . 0.751 ' C ' HD13 ' A' ' 69' ' ' LEU . 1.8 tt0 -144.61 139.99 28.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' LEU . . . . . 0.839 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 130.03 35.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -145.06 139.88 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.632 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.96 130.21 51.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.118 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.77 139.99 28.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.09 130.13 5.34 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -143.61 139.59 29.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 83.3 m-85 -71.8 -3.06 20.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 111.072 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 -107.01 -11.06 15.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.105 . . . . 0.0 110.355 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 77' ' ' LEU . . . . . 0.437 ' C ' HD23 ' A' ' 77' ' ' LEU . 8.6 tt -46.77 -65.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 160.34 33.19 0.02 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 48.14 52.21 13.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 80' ' ' ASN . . . . . 0.572 ' O ' HG23 ' A' ' 4' ' ' VAL . 1.2 t-20 -115.36 119.89 37.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.912 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.448 HG23 ' O ' ' A' ' 81' ' ' VAL . 27.8 m -115.24 109.93 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 109.317 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 82' ' ' LEU . . . . . 0.973 HD12 HG22 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -124.94 120.04 30.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 83' ' ' LEU . . . . . 0.54 ' C ' HD23 ' A' ' 83' ' ' LEU . 6.5 tt -114.99 109.9 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 84' ' ' LYS . . . . . 0.471 ' CB ' HG13 ' A' ' 6' ' ' ILE . 1.2 ttpp -124.87 119.99 30.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 85' ' ' ASN . . . . . 0.496 ' OD1' HD21 ' A' ' 83' ' ' LEU . 3.4 m120 -115.02 112.71 23.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.2 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.12 111.71 2.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -123.34 119.97 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -151.98 154.05 35.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.46 155.06 46.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.9 mt -134.92 175.51 9.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.5 ptm180 -71.66 -23.01 61.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -76.33 -12.64 60.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.545 1.153 . . . . 0.0 111.057 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -105.53 124.51 49.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 9.0 p -106.96 -21.24 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.359 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 95' ' ' LYS . . . . . 0.615 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 3.7 tttp -96.57 -43.52 7.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.615 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 33.5 p90 35.89 39.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 97' ' ' GLY . . . . . 0.584 ' N ' ' CD ' ' A' ' 98' ' ' PRO . . . -82.4 -45.81 6.77 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.46 1.1 . . . . 0.0 111.022 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 98' ' ' PRO . . . . . 0.584 ' CD ' ' N ' ' A' ' 97' ' ' GLY . 18.4 Cg_endo -74.99 79.3 2.69 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 111.041 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -151.17 14.0 0.84 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -124.09 155.57 38.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.307 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -35.02 39.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 96.7 mt -57.1 -51.07 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.449 ' HZ3' ' HB3' ' A' ' 98' ' ' PRO . 7.2 mmmm -57.59 -44.84 85.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 104' ' ' GLU . . . . . 0.611 ' OE1' HG11 ' A' ' 7' ' ' VAL . 63.5 mm-40 -53.5 -41.05 65.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 105' ' ' PHE . . . . . 0.408 ' O ' ' N ' ' A' ' 109' ' ' ASP . 1.1 m-85 -63.7 -35.04 79.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 18.5 ttpt -48.84 -28.49 3.77 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 107' ' ' ILE . . . . . 0.621 HG12 HD23 ' A' ' 69' ' ' LEU . 1.5 mp -59.38 -14.96 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.404 1.065 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 108' ' ' THR . . . . . 0.454 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 0.5 OUTLIER -136.03 -50.9 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.363 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 109' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 108' ' ' THR . 2.3 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.296 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.465 0.174 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m -114.96 112.91 23.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -143.18 113.59 7.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.555 HG12 ' O ' ' A' ' 4' ' ' VAL . 1.2 t -132.38 110.27 16.0 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.553 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.525 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -139.59 122.47 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.206 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.611 HG23 ' NZ ' ' A' ' 84' ' ' LYS . 1.2 mp -128.99 139.93 50.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 p -139.55 122.46 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.349 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.785 HG21 ' NH2' ' A' ' 63' ' ' ARG . 12.5 t -121.75 128.51 75.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -117.88 110.4 17.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.416 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 59.16 52.17 54.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 10' ' ' GLY . 26.5 ptt180 36.48 57.0 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.292 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -85.28 154.73 21.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -121.82 179.25 4.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.1 -16.73 1.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 111.008 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -96.96 -179.94 4.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 0.745 . . . . 0.0 110.039 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 25.2 mtmm -86.37 15.97 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 19.4 p -66.02 -15.1 62.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mmmm -54.18 -55.24 29.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.46 -126.19 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.566 1.166 . . . . 0.0 111.038 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.649 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 57.3 m -119.84 171.42 8.43 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.293 -1.002 . . . . 0.0 108.293 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -70.48 -40.87 73.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.44 HD12 ' HA ' ' A' ' 22' ' ' LEU . 12.2 tp -63.32 -59.97 4.01 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 37.2 m -149.68 152.19 34.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 108.326 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -112.65 91.84 0.61 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.9 -18.56 17.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -120.24 177.83 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.424 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -138.49 163.65 31.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 145.37 123.69 1.62 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.568 1.167 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 54.3 p30 -108.22 -0.87 20.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 0.779 . . . . 0.0 109.339 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 32.2 m-85 -52.51 -31.83 37.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.588 ' CG ' ' CB ' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -90.98 -179.82 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.604 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.16 161.38 13.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.634 ' HB3' HD12 ' A' ' 39' ' ' LEU . 0.4 OUTLIER -138.27 140.75 39.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 30.6 m-85 -89.98 -180.0 5.83 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.085 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.642 HD12 ' N ' ' A' ' 36' ' ' GLY . 1.3 pp -56.46 -14.67 3.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.929 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.642 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -81.61 18.81 10.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.128 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.8 OUTLIER 29.93 61.44 0.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.612 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 1.8 p30 -149.91 150.98 32.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.634 HD12 ' HB3' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -116.23 128.44 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.912 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 37.1 p90 -102.18 23.54 11.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 110.968 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.627 ' CD1' HD23 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -95.7 -8.05 35.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -94.15 -60.02 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 108.265 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.416 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.1 OUTLIER -110.08 -59.9 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.452 1.095 . . . . 0.0 108.322 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.494 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.08 15.02 8.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.7 mm -104.1 -62.75 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.9 p -91.97 -10.55 38.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 108.323 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.649 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -99.99 164.84 11.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.912 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 70.09 60.47 0.25 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -84.22 151.4 24.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -91.76 1.86 56.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 111.089 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.6 tpt -52.46 -19.66 2.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.541 1.151 . . . . 0.0 110.921 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.515 ' HB3' HD11 ' A' ' 35' ' ' LEU . 4.3 m120 -90.05 -174.98 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 109.248 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 2.5 mtt -84.99 152.87 23.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 67.7 mmm -53.24 -35.19 59.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 110.981 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -45.17 -35.01 2.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.442 ' CG ' ' N ' ' A' ' 57' ' ' ALA . 4.3 pt-20 -45.03 -43.09 9.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.442 ' N ' ' CG ' ' A' ' 56' ' ' GLU . . . -65.06 -50.83 64.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' ALA . 4.8 m-85 -54.37 -39.79 67.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.27 -54.59 8.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.425 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.1 OUTLIER -49.48 -54.39 18.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.629 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.405 ' N ' ' CD2' ' A' ' 60' ' ' HIS . 16.4 m -62.29 -35.09 77.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 110.417 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.973 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -64.15 -53.23 52.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.785 ' NH2' HG21 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -80.96 9.64 6.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.425 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 18.8 t-160 -77.78 -47.39 19.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.6 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.09 -61.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.587 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -95.08 -153.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.587 ' H ' HG12 ' A' ' 66' ' ' VAL . 1.8 p30 -134.96 136.67 42.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.973 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -143.73 140.07 29.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -135.06 130.06 35.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.68 ' N ' HD12 ' A' ' 69' ' ' LEU . 8.4 m80 -144.01 139.96 29.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.601 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.795 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.96 129.92 51.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.99 139.65 27.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.23 5.39 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.85 138.62 27.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 0.751 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 48.7 t80 -68.7 -6.67 27.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.146 . . . . 0.0 111.013 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 9.6 mt-30 -99.61 -15.36 18.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.6 tt -45.14 -61.98 1.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 33.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.566 1.166 . . . . 0.0 110.941 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 48.02 52.72 12.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -115.22 119.45 36.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.095 . . . . 0.0 109.343 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 81' ' ' VAL . 24.6 m -117.3 111.56 35.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.29 119.4 30.02 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tt -115.17 110.45 19.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.189 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.611 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -124.34 120.0 30.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.811 ' OD1' HG13 ' A' ' 101' ' ' VAL . 0.2 OUTLIER -115.01 114.88 25.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.241 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.03 119.98 4.82 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.469 1.106 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -118.07 118.27 31.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 31.4 t70 -147.55 142.11 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.401 1.063 . . . . 0.0 109.334 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.1 tpp180 -155.97 155.04 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -155.08 167.91 28.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.88 -28.95 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -57.46 -28.6 63.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -90.22 143.29 26.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 34.4 m -110.84 -24.65 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.643 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 2.2 mmtt -76.32 -24.89 54.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.711 ' CG ' ' O ' ' A' ' 96' ' ' PHE . 18.4 p90 34.07 79.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -91.15 157.21 24.81 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 111.059 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -6.92 18.65 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.461 1.769 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 53.45 71.12 0.75 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . 0.612 ' HB3' HG22 ' A' ' 102' ' ' ILE . . . -123.83 169.37 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.811 HG13 ' OD1' ' A' ' 85' ' ' ASN . 0.3 OUTLIER -45.15 -35.32 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.612 HG22 ' HB3' ' A' ' 100' ' ' ALA . 7.3 tt -45.32 -38.21 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.94 -48.54 70.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.589 ' O ' HG22 ' A' ' 107' ' ' ILE . 1.2 tm-20 -50.42 -48.04 56.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.468 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.6 OUTLIER -56.69 -35.06 68.03 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 0.0 111.045 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.457 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -38.41 -31.34 0.05 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.481 1.113 . . . . 0.0 109.345 -179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.589 HG22 ' O ' ' A' ' 104' ' ' GLU . 3.2 tt -39.61 -30.08 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.474 HG23 HG23 ' A' ' 107' ' ' ILE . 71.4 p -136.05 -45.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 110.445 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.468 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 11.4 t0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.633 1.208 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.542 0.21 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.95 110.03 5.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.968 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -142.42 138.64 31.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.262 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.962 ' CG2' HD23 ' A' ' 35' ' ' LEU . 9.0 p -118.47 110.87 31.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -120.21 126.95 51.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.3 tp -144.49 120.68 4.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.518 ' O ' HG13 ' A' ' 7' ' ' VAL . 8.6 p -138.91 113.13 7.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.427 1.079 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -132.08 117.73 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.17 126.56 54.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.455 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 62.41 49.88 69.94 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.493 1.12 . . . . 0.0 111.055 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.3 OUTLIER 34.09 60.0 0.57 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 0.718 . . . . 0.0 110.261 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.48 128.35 49.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.616 1.197 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -149.52 153.04 36.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.65 44.86 0.44 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -144.06 -179.98 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 110.064 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.438 ' C ' ' N ' ' A' ' 18' ' ' LYS . 4.6 tttp -70.18 -6.87 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 109.244 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.421 ' HA ' ' O ' ' A' ' 37' ' ' GLU . 6.7 m -40.79 -28.32 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 110.073 179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 16' ' ' LYS . 41.3 mttt -50.69 -23.45 2.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -79.11 -167.96 34.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 179.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.727 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -96.52 170.7 9.03 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.89 -33.58 75.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.654 HD12 ' HB2' ' A' ' 46' ' ' CYS . 10.0 mt -81.71 -59.75 2.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -149.15 175.38 11.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.331 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -98.94 118.98 6.34 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.83 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.335 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 90.4 m -116.93 162.87 17.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 110.386 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -139.21 126.67 21.64 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.443 ' O ' HD21 ' A' ' 39' ' ' LEU . . . -164.42 143.63 8.71 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -15.0 33.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 0.761 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.406 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 10.9 t80 -79.82 -0.11 33.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.943 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.434 ' HB2' HD21 ' A' ' 39' ' ' LEU . 1.9 m80 -92.1 176.19 6.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.561 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.654 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -106.59 132.14 52.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.481 ' HB2' HH21 ' A' ' 63' ' ' ARG . 0.7 OUTLIER -104.03 150.83 23.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.584 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 10.0 m-85 -122.29 171.99 8.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.546 1.153 . . . . 0.0 110.968 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -51.32 -22.11 2.63 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 179.959 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 35' ' ' LEU . . . -82.34 13.03 42.27 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.421 ' O ' ' HA ' ' A' ' 17' ' ' SER . 7.2 pt-20 39.49 51.51 2.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 0.0 110.32 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 36' ' ' GLY . 41.7 m-20 -139.43 170.41 15.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.443 HD21 ' O ' ' A' ' 28' ' ' GLY . 0.6 OUTLIER -115.48 117.94 31.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.236 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.712 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.04 20.67 18.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 111.038 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.67 -0.13 18.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -96.93 -55.67 2.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.08 . . . . 0.0 108.253 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.509 ' O ' HD12 ' A' ' 45' ' ' ILE . 4.2 p -110.02 -51.94 2.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.438 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 57.79 15.85 3.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.537 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.1 mp -103.51 -62.22 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.654 ' HB2' HD12 ' A' ' 22' ' ' LEU . 13.8 p -91.46 -10.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.727 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.01 164.88 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.712 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.78 65.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.4 134.23 34.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -77.38 1.07 20.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 111.004 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 17.0 ptm -54.32 -23.78 16.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.658 ' ND2' HD11 ' A' ' 35' ' ' LEU . 4.3 m-80 -92.38 -176.61 4.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.454 1.096 . . . . 0.0 109.261 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.408 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.33 166.55 16.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.5 tmm? -65.0 -48.62 73.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -48.16 -38.17 17.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.619 ' HB3' HD12 ' A' ' 35' ' ' LEU . 5.4 mm-40 -45.16 -53.88 7.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.562 1.164 . . . . 0.0 110.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.584 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -35.03 79.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -62.21 -35.68 79.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.563 1.165 . . . . 0.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.46 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 41.3 tptt -45.99 -38.48 7.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.654 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -59.06 -54.17 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.2 m -61.89 -34.99 77.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.403 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.475 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -63.37 -55.07 27.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.481 HH21 ' HB2' ' A' ' 33' ' ' ASP . 0.4 OUTLIER -77.56 9.39 3.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -78.59 -55.24 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.597 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -114.67 -54.15 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.431 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.8 m -94.92 -160.47 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -135.08 130.04 34.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.475 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 2.5 tm-20 -144.98 140.05 27.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 110.317 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.855 ' O ' HD22 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.04 130.07 35.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.117 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.5 t-80 -144.96 140.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.632 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.453 HG23 ' O ' ' A' ' 4' ' ' VAL . 59.3 mt -135.1 129.99 51.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . 0.706 ' O ' HG12 ' A' ' 4' ' ' VAL . 0.9 OUTLIER -145.02 139.82 27.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 109.335 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.0 129.93 5.29 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -144.92 140.03 28.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -61.76 -14.26 30.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 -97.04 -14.65 21.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.572 HD23 ' O ' ' A' ' 77' ' ' LEU . 5.0 tt -46.16 -45.87 16.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . 0.461 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 138.1 -9.65 3.58 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.051 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 12.6 mmt180 81.35 52.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -114.99 120.01 38.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.593 ' O ' HD23 ' A' ' 82' ' ' LEU . 1.2 t -115.08 109.96 30.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 109.333 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.593 HD23 ' O ' ' A' ' 81' ' ' VAL . 51.0 mt -125.01 120.01 30.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.245 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -115.01 110.18 19.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 7' ' ' VAL . 20.6 tptm -124.93 119.92 30.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.263 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -115.11 119.38 36.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.434 1.084 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.02 119.61 4.7 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -121.22 113.55 20.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 0.751 . . . . 0.0 110.348 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.24 139.55 22.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.663 ' C ' HD22 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -139.05 120.39 14.87 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 110.329 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.663 HD22 ' C ' ' A' ' 89' ' ' ARG . 3.3 mm? -131.92 169.56 16.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -24.56 63.61 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -72.78 -19.72 61.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.157 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 87.1 m-85 -114.59 144.13 43.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.461 ' O ' ' CE1' ' A' ' 96' ' ' PHE . 15.6 m -103.18 -34.16 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.545 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.05 -26.03 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.545 ' CG ' ' O ' ' A' ' 95' ' ' LYS . 15.1 p90 40.37 62.18 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 68.38 172.47 7.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -40.8 0.77 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.553 1.817 . . . . 0.0 110.943 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 127.2 -84.18 0.34 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -119.56 173.15 7.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 0.745 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 94.0 t -61.4 -48.77 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 14.1 pt -46.02 -35.09 2.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 109.221 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 50.8 mmtt -64.88 -54.99 22.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -35.14 2.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.473 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.2 OUTLIER -47.31 -38.45 12.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -39.78 -31.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.795 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -42.65 -28.46 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.412 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.0 OUTLIER -136.51 -57.26 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.379 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.473 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.448 0.166 . . . . 0.0 111.048 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.1 p -140.44 131.26 25.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.453 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 1.5 pm0 -145.0 131.95 20.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 72' ' ' ASP . 8.1 p -115.75 126.06 73.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.592 1.182 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.825 HD21 HD12 ' A' ' 83' ' ' LEU . 6.0 p-10 -140.2 138.32 35.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.351 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.595 ' HB ' HD23 ' A' ' 35' ' ' LEU . 4.2 tp -137.66 135.08 46.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 4.8 p -143.83 119.73 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.6 t -136.98 110.09 8.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.5 111.49 20.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.916 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.18 8.25 33.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 35.3 ttt-85 49.92 59.11 4.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 0.763 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -109.49 154.99 21.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.08 155.38 43.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.03 61.75 0.03 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 52.9 p -147.86 -179.92 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 0.725 . . . . 0.0 110.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -83.49 16.01 2.8 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.1 p -82.24 12.18 4.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.987 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -83.62 -27.88 28.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.386 1.054 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' O ' ' A' ' 39' ' ' LEU . . . -77.8 -148.83 3.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.471 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 1.3 m -88.52 172.09 9.59 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -75.6 -31.62 59.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.459 HD13 ' HA ' ' A' ' 22' ' ' LEU . 2.0 mm? -84.72 -59.75 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.6 p -115.4 172.8 6.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.347 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -140.64 78.71 0.29 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.44 1.088 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -43.12 4.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.582 0.813 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.635 HG22 ' H ' ' A' ' 27' ' ' TRP . 30.5 m -90.11 178.69 6.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.455 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.635 ' H ' HG22 ' A' ' 26' ' ' THR . 7.0 p-90 -145.0 165.63 27.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 108.026 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 167.94 83.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.9 p30 -77.05 -3.23 38.08 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 0.762 . . . . 0.0 109.368 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 94.8 m-85 -58.98 -25.28 63.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.71 ' CG ' ' CG ' ' A' ' 41' ' ' PHE . 0.1 OUTLIER -110.34 -179.86 3.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -103.27 170.3 8.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 44.0 p-10 -117.29 159.71 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.446 ' O ' ' N ' ' A' ' 37' ' ' GLU . 22.8 m-85 -90.9 177.02 6.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.971 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.595 HD23 ' HB ' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -51.36 -23.36 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.217 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -86.14 14.73 52.65 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.537 ' OE1' HD12 ' A' ' 82' ' ' LEU . 10.4 pt-20 40.04 66.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.776 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -144.71 145.6 31.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.44 HD11 ' HB3' ' A' ' 41' ' ' PHE . 1.4 tm? -105.91 121.22 43.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.756 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 14.7 p90 -104.6 -15.72 15.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 111.024 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.71 ' CG ' ' CG ' ' A' ' 31' ' ' HIS . 52.7 t80 -59.6 -14.38 13.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 110.973 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -68.05 -59.67 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 108.328 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.449 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 92.5 m -110.14 -60.1 1.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 108.307 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.515 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 76.37 14.95 2.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.446 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.7 mp -103.68 -62.41 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.446 ' N ' HG22 ' A' ' 45' ' ' ILE . 28.1 p -94.83 -10.59 30.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 108.354 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.471 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.99 169.27 9.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.756 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 68.63 64.19 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.424 1.077 . . . . 0.0 109.324 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.02 145.24 28.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -77.46 -13.86 59.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.33 -21.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.093 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.414 ' HB3' ' CD ' ' A' ' 56' ' ' GLU . 5.7 m120 -87.29 173.66 9.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 2.4 ttm -85.03 158.45 20.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.926 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 55' ' ' ASP . 5.1 ptt? -64.65 -42.55 95.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.421 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.0 OUTLIER -45.29 -35.31 3.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 109.368 179.945 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.453 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 6.3 mt-10 -45.36 -46.88 13.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -65.0 -44.99 87.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.251 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -47.42 -41.13 19.53 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 111.011 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.505 ' HE3' HG21 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.27 -45.28 11.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.371 1.045 . . . . 0.0 109.275 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.465 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 8.2 t60 -54.62 -54.71 37.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.412 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 24.2 m -64.78 -35.4 80.96 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.438 1.086 . . . . 0.0 110.35 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.761 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -61.65 -53.5 55.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -74.88 10.25 1.52 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.436 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.0 t60 -74.91 -61.44 1.88 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.577 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -113.69 -53.94 2.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.743 HG13 ' N ' ' A' ' 67' ' ' ASP . 0.4 OUTLIER -95.27 -161.49 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.743 ' N ' HG13 ' A' ' 66' ' ' VAL . 3.1 p-10 -136.57 137.47 40.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.761 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 52.5 mm-40 -144.83 139.99 28.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.362 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.823 ' O ' HD13 ' A' ' 107' ' ' ILE . 2.1 pt? -134.93 129.95 35.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -145.0 140.08 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.608 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.724 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -135.17 130.38 51.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . 0.68 ' O ' HG12 ' A' ' 4' ' ' VAL . 13.7 m-20 -144.86 139.94 28.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 132.36 6.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.519 1.137 . . . . 0.0 110.985 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.44 ' HB2' HD13 ' A' ' 77' ' ' LEU . 1.7 t30 -143.58 137.96 28.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.743 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.9 p90 -61.4 -12.42 14.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.949 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -107.09 -8.34 16.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.44 HD13 ' HB2' ' A' ' 74' ' ' ASN . 3.1 tp -54.42 -43.39 71.49 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 148.79 -19.16 1.26 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . 0.524 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 2.4 ttt-85 86.56 52.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -120.48 119.98 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.453 ' HA ' ' O ' ' A' ' 3' ' ' GLU . 2.4 p -115.03 110.01 30.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.25 -179.901 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.537 HD12 ' OE1' ' A' ' 37' ' ' GLU . 4.5 mm? -119.19 119.99 35.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.825 HD12 HD21 ' A' ' 5' ' ' ASN . 62.6 tp -115.05 110.12 19.09 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.219 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -124.28 119.98 30.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.503 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -114.98 110.0 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -119.38 119.62 4.35 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.484 1.115 . . . . 0.0 110.949 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -116.78 116.87 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 110.327 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -150.71 117.62 5.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.238 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -139.29 134.78 33.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -119.25 158.62 25.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.244 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.38 -8.54 54.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.355 179.914 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -80.56 4.52 18.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 111.055 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.6 m-30 -110.67 142.84 42.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 111.038 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 80.6 t -93.33 -30.64 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.33 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 58.87 56.54 4.03 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 110.965 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -135.03 117.24 1.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.588 1.18 . . . . 0.0 111.053 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 160.11 40.66 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -125.9 95.99 0.47 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -91.65 175.09 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.758 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.503 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 10.3 m -53.66 -41.17 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.494 ' CG2' ' N ' ' A' ' 103' ' ' LYS . 1.2 tp -64.69 -51.72 63.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.494 ' N ' ' CG2' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -60.35 -45.94 91.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.862 ' O ' HG22 ' A' ' 107' ' ' ILE . 14.2 tt0 -51.51 -37.07 47.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -65.0 -35.04 79.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 110.956 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.444 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -36.85 -35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.862 HG22 ' O ' ' A' ' 104' ' ' GLU . 1.1 tp -39.7 -34.41 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 76.8 p -136.07 -45.25 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.4 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.539 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.0 mtp . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.514 0.197 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . 0.403 ' O ' ' CA ' ' A' ' 73' ' ' GLY . 0.0 OUTLIER -127.31 116.56 20.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.938 -179.948 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.488 ' O ' HG23 ' A' ' 81' ' ' VAL . 4.1 pt-20 -144.87 127.65 16.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.9 p -114.96 123.02 70.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.85 ' OD1' HD13 ' A' ' 71' ' ' ILE . 1.8 m-80 -129.22 119.35 23.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.674 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -133.78 136.77 53.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.447 ' O ' HG13 ' A' ' 7' ' ' VAL . 9.0 p -143.69 118.51 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.637 ' CG2' ' HZ1' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -129.74 123.04 56.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -136.87 118.6 15.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.432 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 100.43 22.1 11.99 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.145 . . . . 0.0 110.989 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.432 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 35.87 59.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 0.74 . . . . 0.0 110.285 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.672 ' N ' HH21 ' A' ' 63' ' ' ARG . 0.0 OUTLIER -123.86 154.37 39.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB2' ' CE ' ' A' ' 18' ' ' LYS . . . -111.04 145.21 38.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.394 1.059 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.13 24.13 0.46 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.102 . . . . 0.0 110.959 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.9 t -151.07 161.88 41.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.004 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -71.88 -4.22 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 95.1 p -47.06 -34.63 6.0 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.584 ' CE ' ' HB2' ' A' ' 13' ' ' ALA . 4.1 mmtt -53.93 -23.8 14.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.613 ' HA2' HG22 ' A' ' 26' ' ' THR . . . -68.28 -116.49 0.02 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.8 m -135.35 162.57 32.23 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.54 -57.19 13.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.435 HD22 ' HA ' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.76 -59.76 4.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 109.394 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -142.58 170.34 15.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.8 96.11 0.19 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.87 -6.19 15.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 0.785 . . . . 0.0 109.354 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.687 HG21 ' SG ' ' A' ' 42' ' ' CYS . 9.2 t -105.94 -179.98 4.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.385 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -151.22 154.17 36.33 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.44 ' O ' ' NZ ' ' A' ' 18' ' ' LYS . . . 173.4 124.69 0.8 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.555 1.159 . . . . 0.0 110.964 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HA ' ' NZ ' ' A' ' 18' ' ' LYS . 18.4 t0 -94.99 -7.78 38.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 0.816 . . . . 0.0 109.366 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 72.6 m-85 -79.31 0.03 30.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.567 ' CB ' HD11 ' A' ' 39' ' ' LEU . 3.0 m-70 -108.85 170.72 7.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.604 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -123.67 127.32 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.413 ' OD1' ' N ' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -99.43 165.23 11.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.14 . . . . 0.0 109.316 179.914 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.481 ' HB3' ' CA ' ' A' ' 56' ' ' GLU . 2.5 m-85 -124.44 179.43 4.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.755 HD23 ' HD3' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -56.1 -17.05 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.043 . . . . 0.0 109.355 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -76.12 4.67 46.2 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.486 1.116 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 44.76 53.76 7.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.548 0.793 . . . . 0.0 110.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -150.03 173.91 13.32 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.654 HD13 ' H ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -137.84 118.81 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.728 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -104.48 19.97 19.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.984 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.654 ' H ' HD13 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -108.39 -0.19 20.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.687 ' SG ' HG21 ' A' ' 26' ' ' THR . 0.0 OUTLIER -103.05 -59.92 1.63 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.412 ' C ' ' CG ' ' A' ' 44' ' ' ASP . 1.2 m -105.81 -53.58 2.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.323 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.412 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 62.53 15.03 7.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 11.1 mm -104.02 -61.27 2.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.47 1.107 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 20.3 p -90.68 -10.7 42.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.1 169.76 8.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.728 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 77.75 64.97 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 21.3 mm-40 -84.03 140.78 31.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 110.254 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -78.09 -8.2 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.597 1.185 . . . . 0.0 110.984 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -71.12 -5.58 32.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.7 m120 -100.45 170.77 8.17 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.492 ' O ' ' HB2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.08 160.01 20.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.074 . . . . 0.0 111.017 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -35.16 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -44.98 -35.76 3.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.492 ' HB2' ' O ' ' A' ' 53' ' ' MET . 1.3 mp0 -44.94 -54.88 6.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.24 -52.65 57.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.41 -47.31 13.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.401 1.063 . . . . 0.0 110.936 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.755 ' HD3' HD23 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -45.25 -48.27 12.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.478 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -47.49 -55.07 9.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.586 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.478 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.7 m -54.59 -35.37 63.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.46 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.537 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -75.38 -47.45 27.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.672 HH21 ' N ' ' A' ' 12' ' ' GLU . 7.0 ttt180 -73.41 8.24 1.87 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.133 . . . . 0.0 110.31 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.441 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.4 t60 -80.02 -54.41 5.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.581 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . 0.658 ' OD1' HG13 ' A' ' 66' ' ' VAL . 1.3 p30 -115.02 -53.94 2.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.658 HG13 ' OD1' ' A' ' 65' ' ' ASN . 20.6 m -94.93 -158.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -135.14 139.94 45.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.771 ' C ' HD13 ' A' ' 69' ' ' LEU . 13.9 mt-10 -138.83 140.01 38.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.808 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.05 130.01 34.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 69' ' ' LEU . 33.0 m170 -144.95 140.03 27.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 109.591 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.85 HD13 ' OD1' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -134.98 129.97 51.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . 0.721 ' N ' HD12 ' A' ' 71' ' ' ILE . 6.0 t70 -144.99 139.97 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . 0.403 ' CA ' ' O ' ' A' ' 2' ' ' SER . . . -134.97 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -145.01 139.85 27.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.638 0.846 . . . . 0.0 109.241 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -73.09 -3.0 23.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -109.64 -15.03 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.371 1.045 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.5 tp -45.02 -64.86 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 150.62 34.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 47.83 53.03 11.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.763 . . . . 0.0 110.371 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -115.56 113.63 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.587 ' C ' HD22 ' A' ' 82' ' ' LEU . 2.7 p -124.92 111.16 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.736 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.4 OUTLIER -125.02 119.86 29.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 22.1 tp -115.49 112.03 21.64 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.449 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.9 OUTLIER -124.56 120.02 30.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -115.05 120.0 38.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.248 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.9 119.56 4.69 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.52 1.138 . . . . 0.0 111.042 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' A' ' 99' ' ' GLY . 7.3 mt-10 -121.89 119.96 33.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.399 0.705 . . . . 0.0 110.306 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -120.11 116.32 25.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.54 ' NH2' ' CD1' ' A' ' 93' ' ' TYR . 3.0 mmp_? -135.96 141.81 44.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.246 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.4 mt -143.01 159.47 42.18 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.408 1.068 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.84 -25.02 2.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -66.72 -29.18 69.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.982 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . 0.54 ' CD1' ' NH2' ' A' ' 89' ' ' ARG . 2.1 m-85 -84.81 126.85 33.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.563 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 30.9 m -103.89 -1.24 9.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.559 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -83.96 -25.5 30.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.563 ' CE2' ' O ' ' A' ' 94' ' ' VAL . 14.1 p90 40.3 46.25 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.117 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . 0.444 ' O ' ' NH1' ' A' ' 89' ' ' ARG . . . -108.33 102.72 1.76 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.454 1.096 . . . . 0.0 111.038 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 104.08 1.84 Allowed 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.531 1.806 . . . . 0.0 111.008 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . 0.491 ' O ' ' CG ' ' A' ' 87' ' ' GLU . . . -43.86 100.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.461 1.1 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.75 167.62 11.0 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.456 0.739 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.48 ' O ' ' HB3' ' A' ' 104' ' ' GLU . 16.2 m -45.28 -36.87 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 1.7 mm -47.19 -39.47 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.324 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.03 -38.06 64.77 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.48 ' HB3' ' O ' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -63.2 -49.76 72.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.621 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -45.42 -35.0 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 111.002 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.536 ' O ' ' C ' ' A' ' 107' ' ' ILE . 5.9 mttt -57.35 -14.99 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.672 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -30.12 -39.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.291 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 106' ' ' LYS . 13.6 t -175.86 -35.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 110.399 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.565 0.221 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.9 m -115.72 127.41 55.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.026 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.81 ' HG2' HG23 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -144.96 131.08 19.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 82' ' ' LEU . 0.8 OUTLIER -128.8 114.45 33.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.9 p30 -143.05 123.18 13.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.615 ' CG1' HD23 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -145.08 123.97 5.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 1.032 HG23 HD22 ' A' ' 69' ' ' LEU . 9.8 p -115.34 133.05 62.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.835 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 58.5 t -123.93 111.02 27.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 10.2 m-80 -114.96 110.14 19.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.498 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 86.92 53.6 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.446 1.091 . . . . 0.0 111.042 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 29.91 52.89 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 0.776 . . . . 0.0 110.328 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -84.01 124.67 31.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.37 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -144.48 138.48 27.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -171.64 35.05 0.15 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.565 1.166 . . . . 0.0 111.019 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.2 p -124.89 179.89 4.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.757 . . . . 0.0 110.008 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -75.23 -2.7 29.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.1 p -47.65 -29.82 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.584 ' HD3' ' CD1' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -56.86 -17.46 9.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.409 ' HA3' ' HA2' ' A' ' 24' ' ' GLY . . . -101.13 -164.28 27.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.46 1.1 . . . . 0.0 111.024 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.552 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -90.86 171.44 9.31 Favored 'General case' 0 C--N 1.324 -0.521 0 N-CA-C 108.361 -0.978 . . . . 0.0 108.361 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.576 ' HB2' ' OD1' ' A' ' 38' ' ' ASP . . . -68.28 -43.81 76.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.456 1.097 . . . . 0.0 109.27 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.9 mp -69.91 -59.89 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 74.0 m -134.82 157.24 47.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.241 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . 0.409 ' HA2' ' HA3' ' A' ' 19' ' ' GLY . . . -129.37 84.43 0.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.459 1.099 . . . . 0.0 110.965 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -21.46 12.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 0.0 109.297 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.446 HG22 ' N ' ' A' ' 27' ' ' TRP . 88.0 m -92.74 169.05 10.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.584 ' CD1' ' HD3' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -146.18 113.75 6.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 0.0 107.958 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.402 ' HA3' ' ND1' ' A' ' 31' ' ' HIS . . . -130.69 123.18 3.8 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.045 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -97.99 -35.36 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -74.05 -1.06 18.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.503 ' HB2' HD21 ' A' ' 39' ' ' LEU . 27.6 m170 -90.01 172.34 8.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 109.587 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.586 ' HA ' ' CE1' ' A' ' 60' ' ' HIS . . . -95.67 150.24 20.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.473 ' H ' ' CD2' ' A' ' 60' ' ' HIS . 0.7 OUTLIER -102.15 162.28 13.03 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.871 ' CE1' ' HB2' ' A' ' 57' ' ' ALA . 1.1 t80 -123.37 147.52 46.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.615 HD23 ' CG1' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -50.23 -24.42 2.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.464 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.75 36.52 3.44 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.464 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.8 pm0 33.23 57.3 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 0.757 . . . . 0.0 110.274 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.576 ' OD1' ' HB2' ' A' ' 21' ' ' ALA . 11.4 t70 -149.99 158.5 44.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.503 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.0 OUTLIER -109.37 117.9 35.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.74 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -104.92 3.96 31.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 111.04 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -109.86 -0.17 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.418 1.074 . . . . 0.0 111.032 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.5 p -78.97 -58.33 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.297 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.447 ' O ' HD12 ' A' ' 45' ' ' ILE . 30.3 p -110.12 -45.33 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 108.282 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.423 ' N ' ' SG ' ' A' ' 43' ' ' CYS . 22.8 t70 59.35 15.32 4.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.589 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.98 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.589 ' N ' HG22 ' A' ' 45' ' ' ILE . 22.6 p -97.91 -10.2 24.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.31 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.645 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 170.03 8.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.74 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 80.01 64.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.342 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -84.08 150.64 25.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.388 1.055 . . . . 0.0 110.332 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 0.8 15.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 7.3 mtp -52.15 -34.86 46.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.415 1.072 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.429 ' ND2' ' HG3' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -106.81 -177.66 3.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.467 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 3.6 ttm -100.67 170.03 8.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 111.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.0 mpp? -65.01 -43.37 92.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.555 ' HA ' ' CD2' ' A' ' 58' ' ' PHE . 9.9 m-20 -45.15 -40.2 6.84 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.506 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 0.9 OUTLIER -45.0 -51.01 10.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.871 ' HB2' ' CE1' ' A' ' 34' ' ' PHE . . . -64.99 -51.02 64.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.555 ' CD2' ' HA ' ' A' ' 55' ' ' ASP . 10.8 m-30 -45.11 -39.26 5.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.589 ' HZ1' HD11 ' A' ' 6' ' ' ILE . 5.2 tmtt? -45.0 -35.05 2.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.588 ' CE1' ' CD2' ' A' ' 64' ' ' HIS . 37.6 t-80 -64.91 -48.03 75.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.635 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.1 m -45.18 -36.47 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.442 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.706 ' HB3' ' HB3' ' A' ' 68' ' ' GLU . . . -84.27 -47.97 10.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.835 ' CZ ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -65.66 -4.04 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.356 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.588 ' CD2' ' CE1' ' A' ' 60' ' ' HIS . 0.1 OUTLIER -75.09 -55.27 5.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.659 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -115.11 -49.12 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.563 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.3 t -94.92 -153.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.563 ' H ' HG12 ' A' ' 66' ' ' VAL . 35.1 t70 -137.57 134.51 35.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.706 ' HB3' ' HB3' ' A' ' 62' ' ' ALA . 0.7 OUTLIER -144.81 140.0 28.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 1.032 HD22 HG23 ' A' ' 7' ' ' VAL . 0.0 OUTLIER -134.97 130.0 35.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.407 ' ND1' HG12 ' A' ' 107' ' ' ILE . 3.6 t60 -140.83 140.0 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.564 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.418 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.94 130.01 51.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -145.01 139.98 27.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.01 5.31 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.46 1.1 . . . . 0.0 110.955 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -145.02 132.66 20.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 2.8 p90 -69.2 -5.28 21.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -110.56 -11.06 14.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 110.23 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.9 tp -50.0 -65.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 166.15 28.09 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 5.1 mmm-85 47.9 53.09 11.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.589 0.817 . . . . 0.0 110.302 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -116.82 119.08 34.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.81 HG23 ' HG2' ' A' ' 3' ' ' GLU . 11.3 p -118.26 110.06 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.791 HD22 ' C ' ' A' ' 81' ' ' VAL . 2.3 mm? -121.47 120.03 33.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.79 109.93 18.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -124.96 120.03 30.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.409 ' O ' ' CG ' ' A' ' 85' ' ' ASN . 3.9 p30 -115.04 112.03 22.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.85 119.95 4.51 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.0 118.04 26.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 0.788 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -136.41 116.35 13.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.19 152.74 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mp -135.83 157.25 47.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.95 -25.87 65.54 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.127 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.79 -10.27 35.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -98.21 144.52 27.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.967 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 7.7 p -104.68 -16.28 7.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.211 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.523 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -96.63 -41.22 8.63 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.565 1.166 . . . . 0.0 109.289 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.4 p90 36.36 53.2 0.98 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.145 . . . . 0.0 110.961 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -92.23 112.31 4.19 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.485 1.115 . . . . 0.0 111.005 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 108.3 2.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.503 1.791 . . . . 0.0 110.969 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -47.6 96.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.57 1.169 . . . . 0.0 111.008 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -86.66 153.5 21.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 0.728 . . . . 0.0 109.337 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 11.1 m -49.14 -38.48 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.401 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.8 OUTLIER -64.9 -52.06 58.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 109.373 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.496 ' O ' ' CG ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -45.34 -51.37 11.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -46.87 -52.62 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -45.04 -35.1 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.974 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -48.03 -24.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.517 1.136 . . . . 0.0 109.277 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 106' ' ' LYS . 9.1 tp -38.44 -38.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 6.9 t -138.34 -45.89 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.415 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.1 ttm . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.455 0.169 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.9 p -116.77 116.8 28.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -136.0 136.41 40.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.585 HG23 HD23 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.04 121.41 67.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.776 ' C ' HD12 ' A' ' 6' ' ' ILE . 11.4 p30 -144.23 125.61 14.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.961 HD13 HD23 ' A' ' 35' ' ' LEU . 4.6 mp -141.21 118.1 7.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 7.3 p -118.36 129.93 73.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.446 HG23 ' HB3' ' A' ' 63' ' ' ARG . 1.5 m -136.46 110.28 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -123.38 114.56 20.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 71.56 53.03 10.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 110.997 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.796 ' HA ' HH21 ' A' ' 63' ' ' ARG . 17.8 ttp-105 39.46 59.92 1.68 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.46 ' OE2' ' N ' ' A' ' 87' ' ' GLU . 12.6 tt0 -84.02 128.59 34.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.312 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.43 171.24 9.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.47 54.35 0.24 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.387 1.054 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -154.15 179.93 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 0.784 . . . . 0.0 110.007 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -82.49 11.6 5.47 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.693 ' O ' HD13 ' A' ' 39' ' ' LEU . 39.0 p -80.43 -11.41 59.69 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.986 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.651 ' HZ2' ' HA ' ' A' ' 29' ' ' ASP . 8.5 mmmt -69.96 -49.83 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.145 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.44 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -72.84 -152.97 1.96 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 88.0 m -94.88 170.55 9.35 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.434 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -67.93 -49.31 62.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 22' ' ' LEU . 0.3 OUTLIER -51.89 -59.53 4.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 31.7 p -141.07 138.79 33.84 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.7 75.89 1.43 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.92 -25.01 10.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.502 0.766 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.44 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 40.9 m -90.0 166.54 13.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.438 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -150.47 144.17 25.22 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.983 -1.118 . . . . 0.0 107.983 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.877 ' O ' HD21 ' A' ' 39' ' ' LEU . . . 178.32 94.67 0.09 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.611 1.195 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.651 ' HA ' ' HZ2' ' A' ' 18' ' ' LYS . 6.6 p-10 -72.4 -27.29 62.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.767 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 42.8 m-85 -58.97 -16.98 20.65 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.974 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.476 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 0.8 OUTLIER -96.83 176.41 5.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.627 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.497 ' CB ' ' CE1' ' A' ' 60' ' ' HIS . . . -105.05 146.93 28.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.45 140.5 35.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 40' ' ' PHE . 5.8 m-85 -97.59 -179.95 4.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.908 -179.912 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.961 HD23 HD13 ' A' ' 6' ' ' ILE . 8.1 mt -69.09 -10.72 59.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -91.81 12.91 68.19 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.4 ' CG ' ' HB3' ' A' ' 17' ' ' SER . 1.4 tt0 44.71 55.8 5.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 0.716 . . . . 0.0 110.335 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.434 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 2.6 p30 -149.65 173.83 13.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.877 HD21 ' O ' ' A' ' 28' ' ' GLY . 1.1 mp -122.8 119.33 30.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.168 . . . . 0.0 109.256 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 34' ' ' PHE . 0.5 OUTLIER -105.25 21.51 17.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.987 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.476 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 25.6 t80 -109.79 0.06 18.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -107.33 -55.14 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 108.255 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.433 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -106.15 -58.81 1.87 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 108.328 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.444 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 59.07 15.14 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 17.4 mt -103.89 -62.75 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 40.4 t -90.42 -12.82 36.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 108.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.625 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.01 168.51 9.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.48 65.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -85.24 153.69 22.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -75.95 1.68 14.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.1 mtm -72.05 -3.39 22.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.443 ' HB2' ' OE1' ' A' ' 56' ' ' GLU . 27.2 m120 -99.38 163.07 12.68 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.405 ' O ' ' CD ' ' A' ' 56' ' ' GLU . 2.4 tpp -100.86 157.69 16.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 38.9 mmt -51.49 -34.95 38.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.03 -34.91 2.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.695 ' HG2' ' N ' ' A' ' 57' ' ' ALA . 0.2 OUTLIER -45.04 -34.96 2.73 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.505 1.128 . . . . 0.0 110.244 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.695 ' N ' ' HG2' ' A' ' 56' ' ' GLU . . . -65.04 -49.46 70.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.418 ' O ' HG22 ' A' ' 61' ' ' THR . 1.2 m-30 -62.31 -35.15 78.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.498 ' HE3' HG22 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.03 -42.81 8.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.497 ' CE1' ' CB ' ' A' ' 32' ' ' ALA . 13.5 m170 -64.85 -54.96 22.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 109.606 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.494 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER -58.86 -34.99 72.22 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.147 . . . . 0.0 110.426 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.607 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -57.9 -54.61 45.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.796 HH21 ' HA ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -89.15 10.0 23.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 3.7 t60 -75.02 -58.81 3.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.646 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.15 -55.85 2.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.478 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.1 m -94.98 -152.99 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.478 ' N ' HG23 ' A' ' 66' ' ' VAL . 6.6 m-20 -139.37 131.96 28.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.607 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.8 tp10 -144.95 140.03 27.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.946 HD12 HG21 ' A' ' 107' ' ' ILE . 1.3 tm? -135.0 131.52 37.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.636 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -144.7 139.98 28.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.619 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 2.3 tt -134.96 130.17 51.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -144.94 139.83 27.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.16 5.36 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -144.89 135.03 24.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.398 0.705 . . . . 0.0 109.296 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.4 t80 -62.45 -11.44 15.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.02 -6.92 23.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.473 ' CD2' ' HB2' ' A' ' 80' ' ' ASN . 5.8 tt -48.68 -64.09 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 147.56 37.41 0.05 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.585 1.178 . . . . 0.0 111.048 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 48.08 52.95 12.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 110.228 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.527 ' OD1' HD21 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.56 117.04 29.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.419 ' O ' HD13 ' A' ' 82' ' ' LEU . 2.0 p -121.85 110.66 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.585 HD23 HG23 ' A' ' 4' ' ' VAL . 2.8 mm? -123.1 119.93 31.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 109.205 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.471 HD12 HD21 ' A' ' 5' ' ' ASN . 0.2 OUTLIER -115.12 109.98 18.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.928 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.403 ' CD ' HG23 ' A' ' 6' ' ' ILE . 4.4 tttt -124.89 119.83 29.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.617 1.198 . . . . 0.0 109.342 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 39.6 t-20 -115.48 118.4 33.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.77 118.42 4.0 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . 0.513 ' O ' ' OE1' ' A' ' 87' ' ' GLU . 0.5 OUTLIER -124.96 119.97 30.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 0.719 . . . . 0.0 110.334 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -142.17 150.69 41.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.278 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.539 ' C ' HD23 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -134.73 133.96 40.5 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 110.215 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -149.38 157.51 43.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -33.55 75.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 23.1 t80 -57.84 -28.77 64.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -87.2 138.48 31.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -95.28 -10.77 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.485 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.2 mttt -94.59 -62.79 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.6 p90 33.51 57.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.026 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -162.67 -70.34 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.455 1.097 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . 0.407 ' HA ' ' HD3' ' A' ' 103' ' ' LYS . 18.4 Cg_endo -75.03 58.63 4.97 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.584 1.834 . . . . 0.0 111.009 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -110.15 36.98 3.97 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.04 162.62 12.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.1 p -63.77 -35.21 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.416 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -64.62 -41.27 91.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.407 ' HD3' ' HA ' ' A' ' 98' ' ' PRO . 0.0 OUTLIER -65.02 -34.97 79.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 109.301 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -44.96 -35.04 2.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.416 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 3.8 m-85 -45.05 -35.35 2.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 111.031 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 108' ' ' THR . 0.3 OUTLIER -39.54 -41.75 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.581 1.175 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.946 HG21 HD12 ' A' ' 69' ' ' LEU . 1.2 pp -38.24 -31.79 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.219 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 107' ' ' ILE . 4.7 p -155.5 -68.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.369 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 120.44 0.162 . . . . 0.0 111.058 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.01 139.9 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.731 ' H ' HG12 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -135.37 120.92 19.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.29 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.56 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.3 p -130.42 122.03 52.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.368 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.06 110.8 5.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.577 1.173 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.917 HD11 ' HB2' ' A' ' 82' ' ' LEU . 4.3 mp -135.2 114.53 16.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.913 HG11 ' HB3' ' A' ' 69' ' ' LEU . 22.6 t -143.48 139.05 26.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.1 t -116.26 128.24 73.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 35.6 m-20 -118.23 113.66 21.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.084 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.93 32.74 48.37 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.531 1.145 . . . . 0.0 110.963 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.8 mtm180 41.84 58.46 2.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 0.806 . . . . 0.0 110.263 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.93 132.0 56.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.608 1.193 . . . . 0.0 110.296 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.423 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -140.59 149.4 42.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -150.9 49.16 0.55 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.463 1.102 . . . . 0.0 111.062 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 44.7 p -155.88 -179.94 8.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.586 0.815 . . . . 0.0 110.01 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.37 9.89 8.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.7 p -58.43 -15.59 11.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.811 ' HA ' HD11 ' A' ' 39' ' ' LEU . 21.9 mmtm -76.47 -0.7 23.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.433 ' CA ' ' HA2' ' A' ' 24' ' ' GLY . . . -78.47 -120.75 0.26 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.653 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 0.1 OUTLIER -146.32 165.97 27.71 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.422 ' HA ' ' OD1' ' A' ' 38' ' ' ASP . . . -60.54 -42.99 97.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.416 HD23 ' HA ' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -96.01 -55.51 2.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' CYS . 0.5 OUTLIER -100.19 179.98 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 108.35 179.941 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . 0.433 ' HA2' ' CA ' ' A' ' 19' ' ' GLY . . . -172.93 64.3 0.13 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.526 1.141 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.03 -40.28 4.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -92.82 131.43 37.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.445 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -132.38 157.51 44.33 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.496 1.123 . . . . 0.0 108.019 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.607 ' O ' ' CE1' ' A' ' 31' ' ' HIS . . . -176.46 165.64 36.1 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.586 1.179 . . . . 0.0 111.022 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.6 p30 -110.06 -0.07 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 0.775 . . . . 0.0 109.322 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 2.3 p90 -76.11 -18.67 59.05 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.614 ' CE1' ' HG ' ' A' ' 39' ' ' LEU . 0.6 OUTLIER -109.27 160.12 16.4 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.444 1.09 . . . . 0.0 109.54 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.409 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -100.49 135.93 41.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.21 152.87 22.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 109.362 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.599 ' CD2' ' OE2' ' A' ' 56' ' ' GLU . 7.0 m-30 -102.14 179.99 4.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 110.937 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.584 ' O ' HD13 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -61.18 -20.4 62.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' OD1' ' A' ' 38' ' ' ASP . . . -88.36 32.17 4.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.414 ' C ' ' O ' ' A' ' 36' ' ' GLY . 15.3 pt-20 37.41 39.66 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 0.781 . . . . 0.0 110.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.547 ' C ' HD13 ' A' ' 39' ' ' LEU . 51.5 m-20 -149.98 160.19 43.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.845 ' N ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -127.31 138.78 53.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.731 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -105.08 4.99 32.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -78.26 -0.01 27.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 110.958 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.6 p -96.42 -59.97 1.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.512 ' HB3' HG22 ' A' ' 45' ' ' ILE . 78.0 m -110.11 -60.06 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.571 1.169 . . . . 0.0 108.195 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.504 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 74.94 14.92 3.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.526 HG23 ' N ' ' A' ' 46' ' ' CYS . 1.6 tp -104.02 -55.02 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.238 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.526 ' N ' HG23 ' A' ' 45' ' ' ILE . 32.0 p -99.68 -10.04 22.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 108.221 -179.86 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.653 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.82 170.03 8.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.381 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.731 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.41 62.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.233 179.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -89.93 146.67 24.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.35 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 15.1 t80 -74.97 0.19 16.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 28.6 ttp -53.57 -30.15 40.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.387 1.055 . . . . 0.0 110.94 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -98.65 179.05 4.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.544 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.89 152.53 22.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 111.038 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 8.8 tmm? -53.35 -34.92 59.44 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.159 . . . . 0.0 110.967 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -45.09 -34.97 2.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.599 ' OE2' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -44.92 -39.35 5.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 1.171 . . . . 0.0 110.334 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.43 ' N ' ' OE2' ' A' ' 56' ' ' GLU . . . -65.04 -52.84 53.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.246 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' ALA . 0.2 OUTLIER -54.01 -38.81 65.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.452 1.095 . . . . 0.0 110.977 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.427 ' NZ ' HG13 ' A' ' 7' ' ' VAL . 2.1 tppt? -48.51 -52.66 21.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.519 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -48.53 -54.94 12.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 0.0 109.59 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.1 m -64.99 -35.05 79.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 110.425 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.894 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -63.29 -52.45 61.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.1 9.99 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 6.2 t-160 -80.31 -50.47 10.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.59 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -60.99 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.355 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.657 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -95.11 -157.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.657 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.8 OUTLIER -135.1 140.06 45.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.24 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.894 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 3.1 mt-10 -144.37 140.04 28.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.268 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.913 ' HB3' HG11 ' A' ' 7' ' ' VAL . 0.4 OUTLIER -135.01 130.45 35.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.443 ' CE1' ' HB3' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -144.62 140.06 28.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.518 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.461 HG22 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -135.04 130.22 51.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -144.86 140.04 28.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . 0.401 ' C ' ' OD1' ' A' ' 74' ' ' ASN . . . -135.13 130.07 5.32 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 73' ' ' GLY . 0.5 OUTLIER -144.84 139.96 28.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 0.8 . . . . 0.0 109.316 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.441 ' CD1' ' C ' ' A' ' 75' ' ' TYR . 0.1 OUTLIER -70.43 -4.03 20.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . 0.424 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 18.4 tp60 -109.08 -10.74 15.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 0.0 110.282 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.2 tt -45.11 -58.99 2.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 32.63 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.451 1.094 . . . . 0.0 110.907 179.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.83 51.54 14.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 0.747 . . . . 0.0 110.31 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 38.6 m-20 -118.61 119.34 34.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.159 . . . . 0.0 109.305 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.731 HG12 ' H ' ' A' ' 3' ' ' GLU . 30.8 m -120.27 111.31 31.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.917 ' HB2' HD11 ' A' ' 6' ' ' ILE . 51.2 mt -124.61 120.03 30.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.669 HD13 ' C ' ' A' ' 83' ' ' LEU . 1.4 tm? -115.57 113.27 23.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.77 ' HZ2' HG23 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -124.96 120.02 30.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.855 ' OD1' HG12 ' A' ' 101' ' ' VAL . 76.1 m-20 -114.99 120.04 38.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.01 119.99 4.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -121.61 119.63 32.45 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.578 0.811 . . . . 0.0 110.338 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.1 119.56 35.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.8 mmm180 -117.24 116.56 27.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.25 -179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 57.3 mt -151.11 159.78 44.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.36 1.037 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -59.96 -32.25 70.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -56.41 -33.89 66.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.445 1.091 . . . . 0.0 110.982 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -105.36 127.8 53.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.983 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 30.4 m -112.2 -30.55 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 0.0 109.268 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -73.52 -29.26 62.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.244 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 21.4 m-85 59.5 53.77 4.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -41.21 -62.81 1.71 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.499 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 145.5 31.37 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 179.74 -58.8 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.428 1.08 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -122.66 161.88 22.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.855 HG12 ' OD1' ' A' ' 85' ' ' ASN . 1.4 m -64.51 -35.63 75.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -53.16 -35.11 22.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.41 -39.54 76.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.5 ' OE1' ' CA ' ' A' ' 104' ' ' GLU . 1.8 tp10 -64.47 -49.57 70.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.459 ' O ' ' N ' ' A' ' 107' ' ' ILE . 4.3 m-85 -45.0 -35.06 2.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 110.951 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.457 ' O ' ' C ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -37.44 -32.52 0.05 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.62 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.2 OUTLIER -36.22 -40.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.405 HG23 ' N ' ' A' ' 109' ' ' ASP . 9.0 t -140.59 -48.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.137 . . . . 0.0 110.401 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.421 ' CB ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 t70 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.4 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.515 0.198 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . 0.577 ' HA ' HG12 ' A' ' 81' ' ' VAL . 4.2 p -134.71 121.48 20.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.1 . . . . 0.0 109.997 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.648 ' H ' HG12 ' A' ' 81' ' ' VAL . 13.1 pt-20 -145.02 126.38 14.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 1.094 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.433 HG23 ' O ' ' A' ' 80' ' ' ASN . 0.9 OUTLIER -115.21 116.54 52.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 p30 -133.93 123.8 25.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.554 HG21 ' HA ' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -140.27 139.29 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.43 ' N ' HD13 ' A' ' 6' ' ' ILE . 12.9 p -141.36 139.96 32.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.4 m -130.63 118.99 44.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -119.63 109.99 16.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 59.43 54.92 33.72 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.422 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . 18.6 mtt85 38.22 60.03 1.33 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 0.729 . . . . 0.0 110.349 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.07 123.09 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.69 161.09 33.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.69 44.11 0.05 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.12 179.75 8.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -81.45 10.05 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.408 ' HB2' ' O ' ' A' ' 37' ' ' GLU . 1.7 p -85.71 13.86 6.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.112 . . . . 0.0 109.994 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.742 ' HE2' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -90.63 -21.11 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.182 . . . . 0.0 109.343 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.54 -133.75 4.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.452 1.095 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.579 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 6.4 m -99.53 168.15 10.15 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.477 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.81 -43.38 79.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.37 -59.79 4.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.3 m -139.38 175.97 9.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 108.329 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.5 93.58 0.55 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.459 1.1 . . . . 0.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.89 -40.72 4.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.748 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.1 p -89.98 175.54 7.15 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.408 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -165.62 164.76 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.494 ' O ' ' CD ' ' A' ' 18' ' ' LYS . . . 143.25 130.94 2.47 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.57 1.169 . . . . 0.0 111.091 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -4.42 59.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 0.791 . . . . 0.0 109.309 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 22.1 m-85 -82.47 -0.27 45.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.051 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.845 ' HB3' HD11 ' A' ' 39' ' ' LEU . 3.1 m-70 -97.78 179.56 4.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -113.61 125.45 54.18 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.38 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.478 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -89.62 160.26 16.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.561 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 0.1 OUTLIER -121.65 172.62 7.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.569 1.168 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.554 ' HA ' HG21 ' A' ' 6' ' ' ILE . 7.7 mp -63.0 -28.58 70.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -67.03 -10.66 56.89 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.6 OUTLIER 70.28 51.53 0.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 0.777 . . . . 0.0 110.324 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.477 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 4.7 p-10 -150.01 176.78 10.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.845 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.51 119.47 23.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.594 1.184 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.589 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 44.8 p90 -105.05 -21.4 13.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 111.038 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 36.6 t80 -64.66 0.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.455 ' H ' ' C ' ' A' ' 40' ' ' PHE . 6.2 p -99.36 -53.73 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.403 1.064 . . . . 0.0 108.304 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.2 p -110.14 -49.41 3.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.493 1.121 . . . . 0.0 108.223 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.566 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 1.5 t70 55.06 17.58 1.97 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.608 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.3 mp -103.89 -63.0 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.407 1.067 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.608 ' N ' HG22 ' A' ' 45' ' ' ILE . 24.0 p -93.45 -12.01 30.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 108.309 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.642 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.67 169.99 8.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.642 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.58 64.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.449 ' HG3' ' CG ' ' A' ' 51' ' ' MET . 0.6 OUTLIER -83.92 146.83 27.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -93.71 2.14 56.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.449 ' CG ' ' HG3' ' A' ' 49' ' ' GLU . 0.0 OUTLIER -68.1 -3.96 12.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -102.33 -177.33 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.421 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.04 162.0 19.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.79 -36.55 84.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 56.5 m-20 -45.26 -34.93 3.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.463 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 5.2 mt-10 -44.96 -50.52 10.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.561 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.96 -47.9 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.402 ' O ' ' HB ' ' A' ' 61' ' ' THR . 9.1 t80 -50.96 -35.56 34.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 111.084 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.492 ' CB ' ' CD1' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -56.66 -50.44 72.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -45.51 -38.84 6.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 109.656 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.464 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 93.2 m -65.02 -35.43 81.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.598 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.84 -57.06 14.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.422 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.4 OUTLIER -72.14 10.16 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.339 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.471 ' H ' ' C ' ' A' ' 62' ' ' ALA . 3.7 t-160 -74.89 -62.46 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.569 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . 0.555 ' OD1' HG23 ' A' ' 66' ' ' VAL . 0.1 OUTLIER -115.07 -58.93 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.262 -179.915 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.9 -152.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.589 ' H ' HG12 ' A' ' 66' ' ' VAL . 66.7 t0 -135.1 129.97 34.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.598 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -144.91 139.97 27.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 110.365 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.738 HD23 ' OE1' ' A' ' 104' ' ' GLU . 0.0 OUTLIER -134.91 140.0 45.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.35 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.661 ' HA ' HD13 ' A' ' 107' ' ' ILE . 6.6 m-70 -140.28 140.02 35.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.655 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.582 HG23 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -134.98 130.17 51.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.258 -179.906 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 24.8 t0 -145.07 139.98 27.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 129.98 5.3 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.455 1.097 . . . . 0.0 111.012 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -145.02 134.01 22.56 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.567 0.804 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.8 m-85 -57.14 -14.98 4.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -102.75 -13.41 17.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.8 tp -45.54 -64.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 159.63 23.91 0.03 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 35.2 mtm105 47.97 53.01 12.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 0.79 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.433 ' O ' HG23 ' A' ' 4' ' ' VAL . 3.1 m-80 -115.04 119.83 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.648 HG12 ' H ' ' A' ' 3' ' ' GLU . 22.9 m -120.09 110.1 27.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.435 1.084 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 95.7 mt -125.05 120.0 30.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.02 109.98 18.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.92 120.03 30.48 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.384 179.923 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -115.06 113.43 24.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -117.81 116.07 3.36 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -125.06 120.01 30.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.28 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -146.84 150.51 35.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 0.0 109.364 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.29 116.3 27.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -123.58 156.43 35.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.59 -6.46 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -74.96 -33.87 61.98 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -85.98 159.42 19.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 31.9 m -110.32 -35.7 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.906 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -89.01 -33.64 17.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 95' ' ' LYS . 34.8 p90 36.49 51.17 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.962 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -74.04 143.75 32.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.419 1.074 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 76.09 3.51 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.02 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -42.08 103.37 0.04 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.557 1.161 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -110.59 169.74 8.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 3.1 t -62.95 -45.21 99.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 48.1 mm -58.43 -38.1 67.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mmtp -63.93 -47.61 79.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.37 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.738 ' OE1' HD23 ' A' ' 69' ' ' LEU . 1.6 mm-40 -45.03 -45.89 11.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.407 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.2 OUTLIER -49.79 -38.84 36.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -39.97 -32.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.661 HD13 ' HA ' ' A' ' 70' ' ' HIS . 0.6 OUTLIER -41.11 -33.29 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 109.291 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 109' ' ' ASP . 3.7 m -136.33 -50.53 0.69 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.418 ' OD1' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.544 1.152 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.4 ttm . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.495 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . 0.835 ' HA ' HG22 ' A' ' 81' ' ' VAL . 8.9 p -137.6 116.95 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.979 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.794 ' H ' HG13 ' A' ' 81' ' ' VAL . 4.4 mt-10 -139.77 129.52 24.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 80' ' ' ASN . 2.0 t -118.1 113.27 41.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 109.403 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.424 ' CB ' HD13 ' A' ' 71' ' ' ILE . 0.1 OUTLIER -132.23 134.36 45.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.493 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 1.3 mt -144.92 116.98 2.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.8 p -115.6 139.01 44.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.482 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 75.0 t -132.1 112.03 19.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -117.82 112.04 19.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.531 ' HA2' HH21 ' A' ' 11' ' ' ARG . . . 85.14 38.8 8.88 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.517 1.136 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.531 HH21 ' HA2' ' A' ' 10' ' ' GLY . 0.1 OUTLIER 37.15 59.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 0.747 . . . . 0.0 110.233 179.911 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -106.87 133.88 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.43 142.83 38.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 109.338 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -117.73 -17.58 5.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.525 1.14 . . . . 0.0 110.955 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.1 p -129.84 176.11 8.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 0.721 . . . . 0.0 109.979 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 73.0 mmtt -90.23 15.89 9.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 2.0 p -51.79 -19.88 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.05 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.912 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.9 mmmm -53.45 -20.17 4.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.1 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.5 -85.88 1.15 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 51.6 m -146.92 162.12 39.35 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.782 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -61.7 -41.0 97.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.459 ' C ' HD12 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -64.25 -58.8 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 2.9 t -141.59 163.89 31.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 108.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -111.63 104.32 1.66 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.578 1.174 . . . . 0.0 111.066 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.08 -51.48 2.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 47.9 m -92.29 142.16 27.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.402 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.404 ' HA ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -141.26 127.16 19.29 Favored 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.84 153.4 17.14 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.034 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -82.48 -31.49 29.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 0.8 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.19 -16.04 7.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.829 ' HB2' HD11 ' A' ' 39' ' ' LEU . 5.2 m170 -94.99 162.69 13.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.684 ' O ' HD12 ' A' ' 39' ' ' LEU . . . -102.27 146.81 27.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -110.43 166.19 11.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.6 m-30 -119.56 179.97 4.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.905 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.493 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 11.8 mt -80.15 -29.85 38.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.6 5.06 62.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.514 ' OE2' HD13 ' A' ' 82' ' ' LEU . 4.6 mt-10 67.05 62.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.782 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 3.1 p-10 -150.06 154.15 37.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.41 1.069 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.912 HD22 ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -122.02 118.06 27.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.886 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 8.3 p90 -99.81 29.85 3.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.32 -9.42 15.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 111.085 179.922 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -98.44 -57.88 2.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 108.362 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.431 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.0 OUTLIER -109.24 -58.88 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 108.324 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.497 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 64.87 14.99 9.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.51 HG23 ' N ' ' A' ' 46' ' ' CYS . 15.2 tt -103.31 -53.9 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.51 ' N ' HG23 ' A' ' 45' ' ' ILE . 30.0 p -100.05 -13.45 19.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.247 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.609 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.23 170.02 8.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.886 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 77.74 62.63 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -85.22 146.56 27.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -80.51 1.47 29.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.541 1.151 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 6.0 ptm -53.92 -25.03 18.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.424 ' OD1' ' CB ' ' A' ' 35' ' ' LEU . 1.0 OUTLIER -100.19 -179.61 4.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.366 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.67 159.38 18.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.13 . . . . 0.0 111.042 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.76 -40.09 94.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.973 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -45.04 -34.94 2.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.7 pt-20 -44.97 -39.8 5.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.402 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -61.08 -53.68 54.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 23.3 t80 -50.27 -35.22 26.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 111.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.422 ' HG3' ' N ' ' A' ' 60' ' ' HIS . 0.0 OUTLIER -50.64 -35.15 29.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.594 1.184 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.611 ' CD2' ' HA ' ' A' ' 32' ' ' ALA . 19.3 t-80 -63.06 -54.87 31.29 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.591 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 61' ' ' THR . 34.9 p -58.43 -36.43 73.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.627 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -68.5 -56.77 7.25 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.567 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -64.96 -4.37 4.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.27 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.7 t-80 -74.95 -46.96 31.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.624 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.5 m-20 -115.02 -64.17 1.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.44 ' O ' ' O ' ' A' ' 62' ' ' ALA . 14.1 m -94.97 -152.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.411 ' N ' HG23 ' A' ' 66' ' ' VAL . 2.2 p30 -139.91 139.06 36.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.627 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -141.16 139.93 33.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.381 179.916 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.832 ' HG ' HG21 ' A' ' 107' ' ' ILE . 1.0 OUTLIER -134.88 130.26 35.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 27.7 t-80 -142.85 140.08 31.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.608 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.536 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.9 OUTLIER -135.01 130.01 51.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.392 1.058 . . . . 0.0 109.28 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . 0.536 ' N ' HD12 ' A' ' 71' ' ' ILE . 2.3 t70 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . 0.405 ' O ' ' OD1' ' A' ' 74' ' ' ASN . . . -134.97 130.1 5.35 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.492 1.12 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.405 ' OD1' ' O ' ' A' ' 73' ' ' GLY . 11.9 m-20 -143.2 139.96 30.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 0.764 . . . . 0.0 109.246 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -6.09 14.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -107.07 -8.83 16.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.598 1.186 . . . . 0.0 110.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.32 -64.99 0.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.56 31.43 0.03 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.485 1.116 . . . . 0.0 110.955 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.93 51.66 14.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 0.743 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.421 ' O ' HG23 ' A' ' 4' ' ' VAL . 38.2 m-80 -122.55 119.24 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.835 HG22 ' HA ' ' A' ' 2' ' ' SER . 2.1 t -120.83 109.95 26.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 81' ' ' VAL . 42.8 mt -124.98 120.02 30.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.99 110.03 19.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.98 119.96 30.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -115.03 117.17 29.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.07 120.05 4.84 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -123.01 119.68 31.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 0.81 . . . . 0.0 110.307 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 22.6 t70 -133.08 114.44 13.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.524 ' NH1' ' CD2' ' A' ' 93' ' ' TYR . 1.3 mmt180 -145.05 153.72 41.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.439 HD12 ' C ' ' A' ' 89' ' ' ARG . 5.2 mp -143.79 168.11 20.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -62.55 -18.14 61.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -59.24 -33.23 70.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD2' ' NH1' ' A' ' 89' ' ' ARG . 23.5 m-85 -96.15 147.78 23.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 62.1 t -104.17 -34.81 3.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -57.36 -45.71 84.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 57.4 63.98 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 111.062 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.05 112.86 4.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.31 4.87 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -76.14 83.32 0.97 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.465 1.103 . . . . 0.0 111.028 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -117.83 177.89 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.431 ' O ' ' HG2' ' A' ' 104' ' ' GLU . 81.6 t -59.89 -43.13 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.7 pt -51.7 -35.09 17.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.59 1.181 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 2.5 tptt -64.95 -55.03 21.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.765 ' O ' HG23 ' A' ' 107' ' ' ILE . 3.7 pt-20 -64.83 -38.1 89.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.575 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.3 OUTLIER -45.02 -35.01 2.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.17 -35.1 77.78 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.832 HG21 ' HG ' ' A' ' 69' ' ' LEU . 1.4 pp -41.46 -34.93 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 13.5 t -158.48 -53.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.352 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.575 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 1.1 m-20 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.559 ' N ' HH22 ' A' ' 79' ' ' ARG . 1.3 pmm? . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.59 114.19 24.6 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.473 1.108 . . . . 0.0 110.008 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.93 136.15 26.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.519 HG22 HD22 ' A' ' 35' ' ' LEU . 2.4 p -115.3 121.87 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -132.62 128.53 37.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.669 HG23 ' NZ ' ' A' ' 59' ' ' LYS . 4.3 tt -136.57 140.05 43.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.777 HG21 ' NZ ' ' A' ' 103' ' ' LYS . 1.4 p -139.89 134.63 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.541 HG11 ' CG ' ' A' ' 63' ' ' ARG . 2.7 t -129.77 127.24 63.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.12 110.09 19.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 54.12 64.53 4.19 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.421 1.076 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 37.3 59.96 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 0.749 . . . . 0.0 110.301 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -84.01 115.1 22.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.51 ' HB2' ' HD2' ' A' ' 18' ' ' LYS . . . -111.81 179.89 3.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.389 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 145.07 30.38 0.09 OUTLIER Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.8 p -157.05 178.38 10.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 0.731 . . . . 0.0 110.024 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -88.59 7.49 33.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.484 ' CB ' ' HB2' ' A' ' 37' ' ' GLU . 12.3 p -68.88 -19.9 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.03 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.51 ' HD2' ' HB2' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -70.88 -5.35 29.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -99.01 -114.8 3.54 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.439 1.087 . . . . 0.0 111.038 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 47.5 m -126.36 162.22 26.03 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -38.78 92.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 109.253 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -68.08 -59.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.1 p -148.48 152.75 37.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 108.363 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -121.1 99.63 0.71 Allowed Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.589 1.18 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.04 -10.67 14.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 0.73 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 55.2 m -129.43 143.23 50.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -136.64 151.54 49.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 108.035 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -174.99 153.04 14.62 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -94.71 -27.62 15.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 0.729 . . . . 0.0 109.354 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -52.85 -18.61 1.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.849 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -108.44 -179.97 4.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.637 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -125.55 167.98 14.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.405 ' OD2' ' C ' ' A' ' 38' ' ' ASP . 3.1 t0 -114.87 164.76 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.609 1.193 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.549 ' CZ ' ' CE1' ' A' ' 40' ' ' PHE . 3.9 m-30 -115.66 179.84 3.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.61 1.194 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.605 HD12 ' CB ' ' A' ' 56' ' ' GLU . 1.8 mt -56.41 -29.75 61.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.369 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.489 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -86.36 27.26 5.77 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.489 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.7 pt-20 31.72 56.02 0.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 0.76 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.405 ' C ' ' OD2' ' A' ' 33' ' ' ASP . 41.0 p-10 -142.1 150.78 41.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.849 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.51 120.71 42.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.69 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 13.8 p90 -104.95 -21.59 13.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -0.35 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.4 p -103.48 -52.2 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 108.37 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.521 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 63.4 m -109.93 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 108.338 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.612 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.07 14.92 8.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 31.9 mm -104.02 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 14.3 p -92.54 -12.11 32.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 108.296 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.52 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 169.95 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.69 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.03 65.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -87.99 142.13 28.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 23.9 p90 -76.15 1.64 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 110.987 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.2 mtt -61.58 -16.56 49.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.503 1.127 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.519 HD21 HG21 ' A' ' 4' ' ' VAL . 0.8 OUTLIER -105.4 -177.44 3.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.54 ' HE2' ' HA ' ' A' ' 53' ' ' MET . 0.0 OUTLIER -86.2 163.77 17.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 111.046 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.7 mmt -64.94 -45.11 87.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -44.96 -34.97 2.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.605 ' CB ' HD12 ' A' ' 35' ' ' LEU . 6.5 pt-20 -45.01 -39.01 5.24 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.115 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.511 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.97 -53.15 50.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -39.78 61.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.559 1.162 . . . . 0.0 111.032 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.669 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -45.96 -43.45 14.06 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.438 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.12 -50.33 37.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.599 1.187 . . . . 0.0 109.611 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.438 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 3.5 m -58.82 -35.15 72.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.076 . . . . 0.0 110.363 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.482 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -73.97 -52.62 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.541 ' CG ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -64.88 0.46 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.482 ' H ' ' C ' ' A' ' 62' ' ' ALA . 66.5 t-80 -76.6 -59.97 2.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.4 t30 -115.07 -48.28 2.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.467 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.4 m -95.11 -153.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.467 ' N ' HG23 ' A' ' 66' ' ' VAL . 10.2 p-10 -141.64 139.99 33.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 32.0 tt0 -135.36 140.07 44.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.712 HD11 ' HB ' ' A' ' 7' ' ' VAL . 0.5 OUTLIER -135.06 129.97 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -144.97 139.96 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.624 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.948 HG23 HG21 ' A' ' 107' ' ' ILE . 0.6 OUTLIER -134.91 130.02 51.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.01 130.02 5.32 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.479 ' HB2' ' CD2' ' A' ' 77' ' ' LEU . 1.9 m120 -145.02 136.28 25.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.324 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -8.48 41.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -109.9 -14.1 14.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.491 1.119 . . . . 0.0 110.225 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.517 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -45.49 -47.55 14.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . 0.536 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 154.14 -20.82 0.66 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . 0.559 HH22 ' N ' ' A' ' 1' ' ' MET . 1.1 tpt180 87.25 52.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.325 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -123.33 119.83 31.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.384 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.423 ' O ' HD23 ' A' ' 82' ' ' LEU . 0.2 OUTLIER -114.91 110.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.423 HD23 ' O ' ' A' ' 81' ' ' VAL . 3.8 mt -119.17 120.02 35.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.223 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.732 HD22 ' N ' ' A' ' 84' ' ' LYS . 0.1 OUTLIER -114.99 114.97 26.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.355 179.927 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.732 ' N ' HD22 ' A' ' 83' ' ' LEU . 1.8 tptt -123.34 119.97 31.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.484 ' OD1' HD21 ' A' ' 83' ' ' LEU . 78.3 m-20 -114.97 117.49 30.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.347 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.0 119.98 4.82 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.534 1.146 . . . . 0.0 111.002 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -116.47 116.36 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 0.749 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -132.12 114.21 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -149.95 150.31 31.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.5 mt -137.69 145.65 42.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -47.66 -33.63 7.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -57.36 -31.03 65.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.942 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.63 153.97 20.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.575 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 24.9 t -111.88 -19.1 7.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.155 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.548 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 5.2 ttmt -82.33 -28.84 31.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.575 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 18.7 p90 40.36 44.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . 0.407 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -36.66 106.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 172.27 16.69 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.495 1.787 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -132.59 81.47 0.32 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.461 1.1 . . . . 0.0 111.039 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 103' ' ' LYS . . . -124.02 161.49 25.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.512 ' O ' ' HB2' ' A' ' 104' ' ' GLU . 75.8 t -62.44 -34.87 66.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 44.1 mm -45.14 -54.97 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.777 ' NZ ' HG21 ' A' ' 7' ' ' VAL . 0.6 OUTLIER -64.99 -39.51 93.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.512 ' HB2' ' O ' ' A' ' 101' ' ' VAL . 95.6 mt-10 -48.26 -39.57 21.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 107' ' ' ILE . 2.8 m-85 -64.65 -39.54 93.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 103' ' ' LYS . 1.8 tmmm? -38.72 -33.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.948 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -40.64 -29.85 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.445 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.4 p -142.37 -64.35 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 tpt . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.53 0.205 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.0 p -126.71 127.69 45.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -143.38 128.03 18.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -123.13 125.63 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.478 ' HB3' ' CG1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -141.99 121.24 13.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.275 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.627 ' HB ' HD22 ' A' ' 35' ' ' LEU . 1.1 mt -124.47 118.87 54.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.402 HG23 ' HB3' ' A' ' 69' ' ' LEU . 8.0 p -117.48 139.6 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 99.2 t -138.61 110.01 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -123.46 110.54 15.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.49 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 105.9 32.3 3.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.02 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.49 ' C ' ' O ' ' A' ' 10' ' ' GLY . 16.4 ptt85 29.98 58.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.08 123.36 50.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.273 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.29 146.67 28.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.96 68.18 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 p -151.99 -179.94 7.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.947 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 15.59 6.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.488 ' CB ' ' OE2' ' A' ' 37' ' ' GLU . 20.1 p -82.87 7.33 15.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.038 179.915 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.67 -5.54 53.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -85.02 -129.61 2.07 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 77.7 m -119.43 167.85 11.53 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.37 -46.14 77.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.367 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.67 -59.7 3.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.9 p -124.56 135.04 52.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 108.267 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.71 59.94 0.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.548 1.155 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -106.94 -16.46 14.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.233 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 44.5 p -94.09 165.48 12.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.469 1.106 . . . . 0.0 110.399 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -135.66 147.89 48.74 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.49 91.67 0.15 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -67.74 -53.36 28.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.783 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.8 m-85 -59.48 -20.95 59.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.853 ' HB3' HD21 ' A' ' 39' ' ' LEU . 57.5 m-70 -91.16 168.33 11.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.643 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -120.44 156.32 31.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.096 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -127.66 136.35 51.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.575 ' CD2' ' CZ ' ' A' ' 40' ' ' PHE . 4.8 m-30 -90.84 179.97 5.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.627 HD22 ' HB ' ' A' ' 6' ' ' ILE . 11.3 mt -49.85 -23.05 1.69 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.403 ' O ' ' OD2' ' A' ' 38' ' ' ASP . . . -50.67 -23.1 6.32 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.534 1.146 . . . . 0.0 111.043 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.488 ' OE2' ' CB ' ' A' ' 17' ' ' SER . 12.3 tp10 72.44 32.93 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.403 ' OD2' ' O ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -150.05 172.94 14.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.853 HD21 ' HB3' ' A' ' 31' ' ' HIS . 0.8 OUTLIER -125.74 117.98 24.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.575 ' CZ ' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -105.12 -21.86 13.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 110.934 -179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -61.74 -7.97 4.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 8.8 p -87.49 -51.81 5.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 108.354 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.537 ' HB3' HG22 ' A' ' 45' ' ' ILE . 54.1 m -110.02 -60.02 1.85 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 108.28 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 40' ' ' PHE . 28.2 t70 66.39 19.97 10.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 109.26 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.588 HG23 ' N ' ' A' ' 46' ' ' CYS . 7.7 tt -104.02 -58.59 3.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.588 ' N ' HG23 ' A' ' 45' ' ' ILE . 28.0 p -100.09 -10.28 21.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.649 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.02 169.97 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.426 1.079 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.649 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.96 64.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -86.09 140.14 30.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -77.98 2.07 18.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.571 1.17 . . . . 0.0 111.006 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -62.51 -32.98 73.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.61 -176.3 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.7 OUTLIER -90.33 145.12 25.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.996 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 3.9 tpp -63.47 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.404 ' O ' ' HB2' ' A' ' 58' ' ' PHE . 17.4 m-20 -46.47 -35.1 5.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.433 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 7.5 pt-20 -46.71 -35.01 5.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.562 ' HA ' ' CD2' ' A' ' 34' ' ' PHE . . . -65.03 -47.86 75.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.404 ' HB2' ' O ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -45.12 -41.25 7.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.043 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.474 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -45.6 -53.88 8.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.521 ' HB3' ' CE1' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -49.73 -53.92 21.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.643 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 2.0 m -60.37 -34.95 74.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.463 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.527 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -58.97 -56.35 23.35 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.45 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.434 ' HD2' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.56 10.05 0.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 110.274 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 61' ' ' THR . 6.3 t-160 -75.15 -62.86 1.41 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.115 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . 0.618 HD22 HG13 ' A' ' 66' ' ' VAL . 0.3 OUTLIER -114.97 -59.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.618 HG13 HD22 ' A' ' 65' ' ' ASN . 18.7 m -94.86 -152.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.3 p-10 -137.07 130.78 31.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.685 ' C ' HD13 ' A' ' 69' ' ' LEU . 2.8 tp10 -143.11 140.0 30.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.87 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 139.98 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.532 ' CE1' ' HG3' ' A' ' 68' ' ' GLU . 17.9 m80 -138.55 140.06 38.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.617 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.612 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.0 130.03 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.02 140.03 27.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 130.13 5.35 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.47 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.414 ' O ' ' HB2' ' A' ' 77' ' ' LEU . 2.7 t-20 -145.0 140.03 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -66.07 -7.35 16.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -112.55 -5.06 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.783 HD23 ' ND2' ' A' ' 80' ' ' ASN . 2.4 tp -45.99 -64.8 0.66 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 158.32 28.35 0.02 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 9.7 ttm-85 47.99 52.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.783 ' ND2' HD23 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -116.61 118.34 32.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.908 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 81' ' ' VAL . 19.8 m -117.03 110.05 29.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.562 HD13 HD11 ' A' ' 6' ' ' ILE . 11.6 mt -124.99 120.02 30.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.01 110.05 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.456 ' NZ ' ' OE1' ' A' ' 37' ' ' GLU . 3.5 mttp -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 45.1 t-20 -115.07 116.39 28.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.97 119.93 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -124.85 119.95 30.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 110.308 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . 0.471 ' O ' ' NH2' ' A' ' 89' ' ' ARG . 8.8 m-20 -146.18 122.19 10.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.479 ' O ' HD13 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -136.84 127.88 27.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.479 HD13 ' O ' ' A' ' 89' ' ' ARG . 2.9 mm? -127.71 178.19 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.98 -23.01 36.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 110.35 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.459 ' CD2' ' HB2' ' A' ' 90' ' ' LEU . 2.6 p90 -76.16 -2.5 31.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 111.086 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . 0.462 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -89.92 121.25 31.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.545 1.153 . . . . 0.0 111.039 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 2.3 t -103.4 -19.66 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.45 -31.35 26.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.462 ' CE2' ' O ' ' A' ' 93' ' ' TYR . 82.3 m-85 46.25 72.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.982 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . 0.452 ' O ' ' NH2' ' A' ' 89' ' ' ARG . . . -119.09 100.81 0.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.497 1.123 . . . . 0.0 110.958 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . 0.465 ' HA ' ' CZ ' ' A' ' 89' ' ' ARG . 18.2 Cg_endo -75.05 102.54 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 111.002 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -65.21 84.69 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -103.35 164.37 11.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 34.6 m -60.97 -39.06 80.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.528 1.143 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.454 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 9.8 tt -64.88 -42.18 94.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.439 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 1.9 mptp? -64.96 -34.98 79.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.78 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.2 mt-10 -45.01 -37.07 3.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.454 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 10.2 m-85 -60.12 -37.64 80.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.995 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -45.91 -28.35 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 109.278 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.78 HG23 ' O ' ' A' ' 104' ' ' GLU . 2.5 pp -39.02 -41.59 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.479 ' CB ' HD12 ' A' ' 107' ' ' ILE . 1.9 m -142.91 -45.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.422 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 26.8 t70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.367 179.932 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.508 0.194 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -132.26 127.25 35.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.56 1.163 . . . . 0.0 109.993 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -144.63 121.66 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.279 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.455 ' O ' HG23 ' A' ' 71' ' ' ILE . 0.4 OUTLIER -115.49 124.67 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.981 ' HA ' HD12 ' A' ' 71' ' ' ILE . 0.6 OUTLIER -125.73 114.84 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.828 ' H ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -142.27 110.1 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.063 . . . . 0.0 109.24 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.685 HG11 ' CD ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -131.84 124.59 53.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 50.3 t -122.96 110.02 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.33 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . 0.401 ' O ' ' OE1' ' A' ' 12' ' ' GLU . 0.0 OUTLIER -135.04 110.01 8.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 118.04 8.79 10.28 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.507 1.129 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 48.37 59.57 4.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 0.749 . . . . 0.0 110.345 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 9' ' ' ASN . 1.8 pm0 -110.54 155.0 22.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.405 ' HB1' ' NZ ' ' A' ' 18' ' ' LYS . . . -152.36 175.67 12.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.307 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 146.85 52.91 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 p -155.71 168.08 28.32 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.461 0.742 . . . . 0.0 109.985 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.57 6.66 19.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.167 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.464 ' O ' HD23 ' A' ' 39' ' ' LEU . 47.6 p -66.15 -12.16 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.037 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.467 ' HA ' ' CD2' ' A' ' 39' ' ' LEU . 11.5 mtmt -68.82 -10.33 56.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.432 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -80.6 -138.0 2.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.39 1.056 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.584 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 19.9 m -107.37 172.65 6.71 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.702 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -68.96 -46.66 67.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.718 HD23 ' O ' ' A' ' 46' ' ' CYS . 2.6 mm? -70.45 -59.89 2.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.61 136.08 53.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 108.263 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.27 62.45 0.46 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.74 -17.94 13.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 89.6 m -91.1 153.12 20.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.598 1.186 . . . . 0.0 110.397 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.421 ' CD1' ' C ' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -124.86 171.14 10.41 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 1.152 . . . . 0.0 107.973 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 175.73 142.67 4.29 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 110.949 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -109.77 -45.07 3.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 0.773 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -73.5 -0.09 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.758 ' CB ' HD12 ' A' ' 39' ' ' LEU . 6.3 m-70 -89.96 147.8 23.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.644 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.798 ' O ' HD13 ' A' ' 39' ' ' LEU . . . -90.11 128.48 36.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.103 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.619 ' OD1' HD11 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -89.63 152.67 21.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.357 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.588 ' CD2' ' OE1' ' A' ' 56' ' ' GLU . 15.3 m-30 -114.83 179.17 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.583 HD13 HD13 ' A' ' 6' ' ' ILE . 4.3 mt -66.7 -30.67 70.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.4 1.063 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.578 ' N ' HD21 ' A' ' 52' ' ' ASN . . . -68.81 -8.7 57.89 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.413 1.071 . . . . 0.0 111.005 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.7 OUTLIER 71.02 49.66 0.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 0.0 110.293 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.702 ' OD2' ' HB2' ' A' ' 21' ' ' ALA . 2.3 p30 -150.08 159.37 44.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.798 HD13 ' O ' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -110.86 125.13 53.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.874 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -102.63 18.31 21.62 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.105 . . . . 0.0 110.921 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 12.3 t80 -109.83 -0.01 18.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.072 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 4.0 p -97.69 -53.29 3.47 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.442 1.089 . . . . 0.0 108.271 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 82.0 m -110.0 -53.1 2.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.462 ' OD2' ' O ' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 56.86 15.04 2.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.329 -179.935 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.595 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.3 OUTLIER -103.88 -59.84 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.718 ' O ' HD23 ' A' ' 22' ' ' LEU . 18.1 t -96.43 -10.06 28.42 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.526 1.141 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.624 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.16 169.93 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.874 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 79.44 64.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . 0.412 ' HG2' ' CE ' ' A' ' 51' ' ' MET . 4.9 tt0 -86.57 147.17 26.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.251 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 82.5 m-85 -75.71 0.07 19.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.412 ' CE ' ' HG2' ' A' ' 49' ' ' GLU . 0.1 OUTLIER -68.72 -23.36 64.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.984 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.578 HD21 ' N ' ' A' ' 36' ' ' GLY . 1.7 m120 -87.98 168.92 12.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.588 1.18 . . . . 0.0 109.292 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.448 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -93.29 145.08 24.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.5 mmt -49.67 -35.01 20.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.531 1.144 . . . . 0.0 111.013 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -34.99 2.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.588 ' OE1' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -45.25 -35.31 3.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.092 . . . . 0.0 110.26 -179.964 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -65.0 -54.85 24.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.1 -35.02 75.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.49 ' C ' ' CD ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -45.06 -46.96 11.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.608 1.192 . . . . 0.0 109.323 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.424 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 3.7 t60 -64.64 -55.09 22.4 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.616 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 93.2 m -54.38 -35.19 62.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.154 . . . . 0.0 110.376 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.663 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.4 -56.72 12.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.077 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.525 HH21 ' H ' ' A' ' 33' ' ' ASP . 18.0 ptt85 -73.13 8.15 1.78 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.434 ' H ' ' C ' ' A' ' 62' ' ' ALA . 15.9 t-160 -75.14 -64.69 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.618 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -115.08 -45.63 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.656 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.4 p -95.11 -159.21 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.656 ' N ' HG13 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -138.4 132.63 31.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.663 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.5 tp10 -143.81 140.06 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.712 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 130.33 35.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.579 ' O ' HD13 ' A' ' 71' ' ' ILE . 4.7 t-80 -144.69 140.02 28.34 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.981 HD12 ' HA ' ' A' ' 5' ' ' ASN . 50.1 mm -134.95 130.01 51.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.06 139.91 27.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.598 1.186 . . . . 0.0 109.355 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.99 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.455 1.097 . . . . 0.0 110.922 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.0 t30 -144.98 139.93 27.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.542 0.79 . . . . 0.0 109.232 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.442 ' O ' ' CG ' ' A' ' 75' ' ' TYR . 2.1 t80 -66.29 -6.69 14.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.8 tm0? -107.65 -4.35 18.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.332 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.91 -65.17 0.56 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . 0.522 ' O ' ' HG3' ' A' ' 79' ' ' ARG . . . 156.6 33.07 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . 0.522 ' HG3' ' O ' ' A' ' 78' ' ' GLY . 0.1 OUTLIER 48.07 39.17 10.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 0.0 110.238 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -115.05 119.91 38.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.81 ' C ' HD22 ' A' ' 82' ' ' LEU . 30.6 t -117.92 110.02 29.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.81 HD22 ' C ' ' A' ' 81' ' ' VAL . 1.5 mm? -124.88 119.88 30.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.14 113.48 24.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.41 ' CG ' ' OE1' ' A' ' 37' ' ' GLU . 1.9 mmtp -124.59 120.01 30.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -115.05 119.12 35.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.05 120.02 4.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.144 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -124.07 119.9 30.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 110.279 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -135.08 119.07 17.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.574 ' O ' HD22 ' A' ' 90' ' ' LEU . 22.1 ptt85 -133.87 140.97 47.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.331 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.574 HD22 ' O ' ' A' ' 89' ' ' ARG . 0.5 OUTLIER -138.46 143.17 39.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 109.359 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -13.97 25.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -72.27 -8.18 53.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . 0.421 ' O ' ' CZ ' ' A' ' 96' ' ' PHE . 14.5 m-85 -104.12 136.35 43.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.478 ' HA ' ' CE2' ' A' ' 96' ' ' PHE . 7.8 p -102.36 -7.94 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 43.1 tttp -90.94 -46.16 8.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.478 ' CE2' ' HA ' ' A' ' 94' ' ' VAL . 31.9 m-85 61.54 76.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 110.973 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -99.73 108.76 3.59 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.484 1.115 . . . . 0.0 110.919 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 145.17 31.32 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.603 1.844 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -113.16 71.99 0.22 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -99.63 170.66 8.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 0.73 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.4 p -64.26 -40.26 88.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.314 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.412 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -64.94 -39.21 84.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.424 ' O ' ' HB3' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -65.04 -54.94 22.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.685 ' CD ' HG11 ' A' ' 7' ' ' VAL . 1.6 pt-20 -57.29 -35.85 70.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.58 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -51.56 -35.13 39.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.507 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -53.75 -22.77 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.488 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -34.61 -39.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.488 HG22 HG23 ' A' ' 107' ' ' ILE . 9.0 t -163.92 -42.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.58 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 90.6 m-20 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 8.9 mtm . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.512 0.196 . . . . 0.0 110.963 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -123.3 139.99 53.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -140.86 133.4 28.58 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.802 ' O ' HD12 ' A' ' 71' ' ' ILE . 7.2 p -114.91 139.53 40.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 101' ' ' VAL . 21.2 m-80 -127.8 115.04 18.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.974 HG21 ' HB2' ' A' ' 35' ' ' LEU . 0.5 OUTLIER -136.65 116.62 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.238 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.403 ' HA ' HD12 ' A' ' 69' ' ' LEU . 2.7 p -143.86 124.69 9.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.347 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.832 ' HB ' HH21 ' A' ' 63' ' ' ARG . 28.1 t -129.59 118.6 45.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.81 111.47 18.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.469 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 78.28 59.01 3.0 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 111.04 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 29' ' ' ASP . 45.4 ttp85 33.44 59.82 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.783 . . . . 0.0 110.327 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.529 ' H ' HG13 ' A' ' 8' ' ' VAL . 20.1 pt-20 -111.84 140.73 46.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -133.4 141.01 47.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -112.75 -5.11 24.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.537 1.148 . . . . 0.0 111.02 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 p -130.31 179.99 5.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 0.726 . . . . 0.0 110.045 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -86.09 9.95 15.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.406 ' HB2' ' C ' ' A' ' 37' ' ' GLU . 47.5 p -44.24 -27.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.977 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.772 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.5 mttt -51.25 -34.11 31.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.402 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -88.99 -99.38 1.01 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.488 1.117 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.526 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 2.3 m -123.16 168.63 12.17 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.466 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -65.66 -50.78 63.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.653 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.7 tm? -65.03 -56.26 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.653 ' HB2' HD13 ' A' ' 22' ' ' LEU . 3.2 t -134.49 171.58 14.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.281 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.13 89.34 0.1 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -90.95 -21.18 21.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.743 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -91.81 144.95 24.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 110.459 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 32.8 p-90 -141.86 130.04 22.18 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.507 ' N ' ' NE2' ' A' ' 31' ' ' HIS . . . -153.85 172.8 32.56 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.582 1.176 . . . . 0.0 110.939 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.473 ' HB3' ' CZ ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -110.11 -26.0 9.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -58.91 -22.37 59.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.507 ' NE2' ' N ' ' A' ' 28' ' ' GLY . 0.8 OUTLIER -103.67 158.7 16.2 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.493 1.12 . . . . 0.0 109.562 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -128.57 137.71 51.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -94.65 163.38 13.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.572 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 15.4 m-85 -107.48 -179.97 4.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.163 . . . . 0.0 111.027 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.974 ' HB2' HG21 ' A' ' 6' ' ' ILE . 1.1 pp -65.37 -12.31 50.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 109.222 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.62 4.69 63.52 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.462 1.101 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.406 ' C ' ' HB2' ' A' ' 17' ' ' SER . 2.2 mt-10 55.66 45.04 25.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.466 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.7 OUTLIER -144.98 174.18 11.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.941 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.772 HD22 ' O ' ' A' ' 18' ' ' LYS . 1.1 tt -144.61 117.95 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.738 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.1 27.81 7.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.944 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.405 ' HD1' ' CE1' ' A' ' 40' ' ' PHE . 0.2 OUTLIER -107.93 -7.33 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.562 1.164 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.492 ' SG ' ' N ' ' A' ' 43' ' ' CYS . 19.7 p -109.98 -47.07 3.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 108.343 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.492 ' N ' ' SG ' ' A' ' 42' ' ' CYS . 1.5 m -110.03 -60.03 1.85 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.431 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 58.75 14.97 3.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.493 HD13 ' HA ' ' A' ' 45' ' ' ILE . 7.9 mm -104.1 -62.29 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.257 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 21.1 p -95.08 -9.87 32.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.62 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.82 169.92 8.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.738 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.1 65.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.276 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -84.08 133.71 34.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.407 ' O ' ' O ' ' A' ' 52' ' ' ASN . 24.8 t80 -75.0 -17.84 60.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.9 ttp -46.7 -24.9 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.407 ' O ' ' O ' ' A' ' 50' ' ' PHE . 8.0 m120 -93.67 -177.32 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.614 ' SD ' HD21 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -89.04 154.11 20.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -35.24 77.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.58 1.175 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -44.99 -35.11 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.479 ' HA ' HD23 ' A' ' 35' ' ' LEU . 8.5 pt-20 -45.63 -39.52 7.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.572 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -55.05 21.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.519 ' O ' ' N ' ' A' ' 61' ' ' THR . 20.4 m-85 -60.63 -35.0 75.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.52 ' O ' ' NH1' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -46.17 -35.17 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.336 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.457 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -64.3 -34.94 79.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.633 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.565 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 93.1 m -57.24 -34.91 69.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.436 1.085 . . . . 0.0 110.341 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.693 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.08 -57.15 14.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.832 HH21 ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -74.74 10.04 1.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.397 1.061 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.565 ' HB2' ' HA ' ' A' ' 61' ' ' THR . 1.2 t60 -74.98 -63.15 1.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.384 1.053 . . . . 0.0 109.611 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . 0.654 ' ND2' HG13 ' A' ' 66' ' ' VAL . 2.2 p-10 -115.0 -56.77 2.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.654 HG13 ' ND2' ' A' ' 65' ' ' ASN . 10.9 m -94.95 -153.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.466 ' N ' HG23 ' A' ' 66' ' ' VAL . 17.3 m-20 -135.71 130.0 33.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.733 ' C ' HD22 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -145.03 139.95 27.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.287 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.733 HD22 ' C ' ' A' ' 68' ' ' GLU . 2.8 mm? -134.92 132.5 38.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.371 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.602 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 11.7 m-70 -144.32 139.96 28.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.802 HD12 ' O ' ' A' ' 4' ' ' VAL . 1.1 mm -135.04 139.09 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -144.3 140.06 28.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 130.59 5.51 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.507 1.129 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 23.6 m-20 -144.73 139.93 28.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.461 0.742 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 18.7 p90 -66.78 -7.21 19.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.963 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -111.46 -5.0 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.261 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.9 tt -51.06 -45.64 61.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . 0.531 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 149.65 -17.89 1.12 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . 0.531 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 0.0 OUTLIER 86.39 52.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -115.73 120.05 38.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.98 110.12 30.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.457 ' HB2' HG23 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -125.07 120.0 30.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.97 110.01 18.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.487 ' HE2' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -125.02 120.02 30.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.439 ' ND2' ' HB ' ' A' ' 101' ' ' VAL . 4.0 m120 -114.96 114.25 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . 0.418 ' O ' ' OE1' ' A' ' 12' ' ' GLU . . . -115.01 119.93 4.8 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -124.23 119.66 30.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 0.782 . . . . 0.0 110.304 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 19.9 t0 -133.65 127.42 32.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.404 ' O ' HD22 ' A' ' 90' ' ' LEU . 1.2 ptm180 -147.63 125.9 12.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 89' ' ' ARG . 4.3 mm? -121.96 152.93 39.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 ptt180 -63.46 -30.23 71.39 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -58.2 -29.97 66.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 111.097 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.07 144.88 26.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 110.935 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.0 t -100.56 -19.55 5.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.619 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.22 -42.77 12.07 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.619 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 30.5 p90 34.86 66.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -98.4 109.93 3.91 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.152 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 105.85 2.16 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -75.13 86.97 0.79 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.503 1.127 . . . . 0.0 111.055 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.97 177.49 5.59 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 0.818 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.48 HG23 ' HB3' ' A' ' 5' ' ' ASN . 0.8 OUTLIER -61.42 -37.12 77.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.198 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.542 HG23 ' HD3' ' A' ' 103' ' ' LYS . 14.7 tt -62.44 -37.49 78.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.232 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.542 ' HD3' HG23 ' A' ' 102' ' ' ILE . 4.7 mmtm -65.02 -35.6 81.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.466 ' HG3' ' N ' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -47.08 -37.48 9.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.573 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -48.05 -35.05 10.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 111.055 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 107' ' ' ILE . 1.4 pttp -47.1 -25.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.489 HD12 ' H ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -39.97 -42.05 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 109' ' ' ASP . 23.2 p -136.37 -45.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.454 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.573 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.407 1.067 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.501 0.191 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.81 121.8 14.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.948 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.589 ' H ' HG12 ' A' ' 81' ' ' VAL . 48.8 mt-10 -142.58 138.7 30.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 p -115.02 127.54 72.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.633 ' HB3' HD12 ' A' ' 71' ' ' ILE . 7.4 p30 -144.98 119.11 9.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.685 HD13 ' HB2' ' A' ' 35' ' ' LEU . 1.5 mp -140.98 126.74 19.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 1.7 m -124.99 125.33 69.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.45 HG11 ' NE ' ' A' ' 63' ' ' ARG . 93.3 t -114.97 115.77 50.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.417 1.073 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 54.2 m-80 -115.61 109.99 18.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.465 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.32 40.66 7.78 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.465 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.5 OUTLIER 33.06 58.58 0.46 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 0.765 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -101.21 123.2 44.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.16 170.67 14.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 178.93 51.34 0.08 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.425 1.078 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -154.02 -179.94 8.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.951 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 8.45 15.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -46.58 -35.57 5.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.011 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.519 ' O ' HD22 ' A' ' 39' ' ' LEU . 5.1 mttp -51.12 -24.65 4.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.481 ' O ' ' CB ' ' A' ' 39' ' ' LEU . . . -86.98 -138.89 5.6 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.569 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 61.5 m -103.48 171.7 7.22 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.478 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -69.01 -57.17 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.757 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.8 tm? -52.07 -58.63 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.757 ' HB2' HD13 ' A' ' 22' ' ' LEU . 0.5 OUTLIER -137.07 163.59 30.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 108.317 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -129.89 88.79 0.3 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.545 1.153 . . . . 0.0 110.947 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.15 -14.84 14.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 0.797 . . . . 0.0 109.236 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.549 HG21 ' SG ' ' A' ' 42' ' ' CYS . 92.6 m -111.98 172.86 6.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 110.418 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.479 ' N ' HG22 ' A' ' 26' ' ' THR . 0.9 OUTLIER -145.9 141.08 27.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 108.025 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.521 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -135.27 136.99 8.87 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.57 1.168 . . . . 0.0 110.944 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -108.61 -28.78 9.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 0.718 . . . . 0.0 109.274 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . 0.559 ' HE1' ' HE2' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -97.92 0.14 45.98 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 111.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.858 ' HB2' HD21 ' A' ' 39' ' ' LEU . 3.1 m-70 -89.93 168.17 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.396 1.06 . . . . 0.0 109.636 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.755 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -117.74 150.76 38.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.445 ' OD1' ' CD1' ' A' ' 39' ' ' LEU . 0.0 OUTLIER -145.99 141.16 27.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.624 ' CZ ' ' OD1' ' A' ' 38' ' ' ASP . 0.1 OUTLIER -90.56 179.86 5.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.095 . . . . 0.0 110.95 -179.888 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.685 ' HB2' HD13 ' A' ' 6' ' ' ILE . 0.3 OUTLIER -51.1 -20.84 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.571 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -63.21 -8.52 24.54 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.494 1.121 . . . . 0.0 110.946 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 52.3 57.46 6.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.624 ' OD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -150.15 148.9 29.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.858 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.6 tp -107.76 120.03 41.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.997 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 39.1 p90 -104.32 -21.93 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -76.78 -0.58 24.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.034 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.568 ' HB2' HD23 ' A' ' 39' ' ' LEU . 1.4 t -95.04 -58.83 2.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 108.342 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.835 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.8 OUTLIER -106.17 -58.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 108.306 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 2.1 t0 71.36 15.39 6.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.835 HD12 ' SG ' ' A' ' 43' ' ' CYS . 13.2 mt -103.95 -62.56 2.05 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.599 1.187 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.2 p -96.61 -10.53 26.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 108.266 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.569 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.46 169.62 8.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.997 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 70.19 64.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.437 1.085 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -84.19 149.13 26.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.268 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 11.1 t80 -75.0 -1.25 21.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.074 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.93 -30.63 71.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 24.3 m120 -104.57 158.99 16.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.459 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -87.65 163.52 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.94 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -48.07 75.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 0.4 OUTLIER -44.94 -35.11 2.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.526 ' CD ' HD21 ' A' ' 35' ' ' LEU . 3.6 mm-40 -47.42 -51.2 20.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 60' ' ' HIS . . . -64.95 -38.59 91.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 0.8 OUTLIER -45.0 -39.21 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.401 1.063 . . . . 0.0 110.98 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -54.21 -35.01 61.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.379 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.755 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.0 OUTLIER -57.83 -46.47 84.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.411 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 24.9 m -52.89 -43.88 66.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.412 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.743 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -77.7 -33.42 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.45 ' NE ' HG11 ' A' ' 8' ' ' VAL . 0.1 OUTLIER -69.78 0.56 5.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.267 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -78.32 -56.76 4.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.588 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -115.1 -46.57 2.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.457 ' C ' ' O ' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -94.97 -153.05 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.423 1.077 . . . . 0.0 109.36 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.403 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -141.63 139.44 33.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.795 ' C ' HD13 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -136.49 139.97 42.69 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 1.134 . . . . 0.0 110.308 -179.954 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.797 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.01 130.02 35.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.512 ' HA ' HD13 ' A' ' 107' ' ' ILE . 41.0 m-70 -144.98 140.13 27.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.562 179.918 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.684 ' CG2' HD11 ' A' ' 107' ' ' ILE . 2.9 tt -135.1 129.91 51.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.95 130.01 5.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.576 1.172 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -145.0 136.36 25.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 0.783 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.5 m-85 -63.27 -11.72 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -113.02 -4.49 13.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.555 1.159 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -55.28 -28.14 51.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 130.64 -2.37 5.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.448 1.093 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 65.18 52.52 1.46 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 0.725 . . . . 0.0 110.306 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 27.9 p-10 -116.7 120.02 37.3 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 3' ' ' GLU . 27.7 m -114.99 110.0 30.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.339 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.593 ' HB3' HD11 ' A' ' 6' ' ' ILE . 3.2 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.898 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -114.92 113.55 24.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.65 ' N ' HD22 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -123.44 119.7 30.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -115.04 116.7 28.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.54 111.04 2.36 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.504 1.127 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -124.09 119.5 29.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -126.28 113.92 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.426 1.079 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -156.02 153.94 30.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 43.0 mt -126.18 171.51 10.82 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.356 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -33.06 41.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.53 1.144 . . . . 0.0 110.335 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.0 m-30 -53.33 -31.71 45.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 3.2 m-30 -85.52 147.51 26.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 110.985 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.1 t -112.5 -11.94 11.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.592 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -87.51 -34.41 18.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.371 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.592 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 34.6 p90 39.73 54.04 2.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.08 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -177.96 69.02 0.08 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.468 1.105 . . . . 0.0 110.993 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -35.51 3.06 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.508 1.794 . . . . 0.0 110.943 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -156.11 96.89 0.16 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -104.05 165.07 11.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 0.747 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 1.6 p -58.3 -35.16 52.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.585 1.178 . . . . 0.0 109.239 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.688 HG23 ' HE2' ' A' ' 103' ' ' LYS . 4.9 tt -61.76 -35.08 65.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.361 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.688 ' HE2' HG23 ' A' ' 102' ' ' ILE . 0.0 OUTLIER -63.48 -35.25 79.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.51 ' O ' HG12 ' A' ' 107' ' ' ILE . 1.2 tp10 -57.61 -36.85 72.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.624 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -63.53 -34.93 78.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 111.025 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.624 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 35.8 mtmt -58.99 -47.4 85.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.805 HD12 HG23 ' A' ' 108' ' ' THR . 0.8 OUTLIER -37.77 -32.5 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.805 HG23 HD12 ' A' ' 107' ' ' ILE . 2.9 p -154.38 -72.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.411 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.519 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.503 0.192 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.86 112.03 6.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.438 1.086 . . . . 0.0 109.991 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.413 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 0.0 OUTLIER -142.5 137.7 30.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.73 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.8 p -115.75 131.53 67.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.6 132.84 21.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.255 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.425 ' CG1' ' HG2' ' A' ' 84' ' ' LYS . 0.6 OUTLIER -143.8 138.06 24.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.3 p -142.17 122.66 11.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.458 ' HB ' ' NE ' ' A' ' 63' ' ' ARG . 72.3 t -125.65 125.61 68.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.306 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . 0.414 ' ND2' ' O ' ' A' ' 86' ' ' GLY . 4.7 m-80 -115.05 116.6 28.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.468 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 77.06 42.83 18.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.935 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.468 ' C ' ' O ' ' A' ' 10' ' ' GLY . 2.5 ptt-85 32.54 50.45 0.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 0.759 . . . . 0.0 110.351 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -122.48 136.87 54.99 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.47 141.25 39.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.384 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -127.2 27.6 4.75 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.518 1.136 . . . . 0.0 111.011 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.9 p -143.16 177.82 8.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.032 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.411 ' C ' ' N ' ' A' ' 18' ' ' LYS . 2.5 mttm -63.99 -13.9 49.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 58.2 p -46.61 -24.11 0.49 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.96 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -50.63 -51.56 47.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -70.51 -112.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.445 1.09 . . . . 0.0 110.963 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.616 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 4.0 m -126.61 171.73 10.88 Favored 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.751 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -71.47 -11.03 60.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 tp -96.98 -59.97 1.68 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.329 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 20' ' ' CYS . 1.8 p -118.26 176.07 5.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.307 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -145.24 57.71 0.52 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.553 1.158 . . . . 0.0 111.043 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -107.17 -9.13 16.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.279 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 m -108.09 160.34 15.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.46 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.1 155.06 39.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 108.044 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.418 ' HA3' ' CD2' ' A' ' 39' ' ' LEU . . . -152.5 64.87 0.36 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.558 1.162 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -58.63 -53.1 62.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -74.42 -0.76 18.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.523 ' CG ' ' HB3' ' A' ' 41' ' ' PHE . 41.7 m170 -90.47 165.7 13.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.113 . . . . 0.0 109.645 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -95.26 151.12 19.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 109.364 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 t70 -93.31 154.0 18.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.579 ' CE2' ' HA3' ' A' ' 36' ' ' GLY . 33.4 t80 -113.75 142.55 45.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.548 HD12 ' HA ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -49.72 -37.43 29.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.579 ' HA3' ' CE2' ' A' ' 34' ' ' PHE . . . -58.57 -14.5 21.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.031 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.487 ' CB ' ' O ' ' A' ' 36' ' ' GLY . 5.0 tt0 84.79 43.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.751 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -149.99 178.02 9.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.384 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.427 ' CD2' ' HB2' ' A' ' 31' ' ' HIS . 2.2 mp -119.84 118.71 31.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.888 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 42.2 p90 -104.89 26.43 9.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.523 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -109.49 -0.05 19.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.966 -179.927 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.7 m -98.44 -60.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 108.279 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.745 ' HB3' HG22 ' A' ' 45' ' ' ILE . 72.3 m -110.1 -59.97 1.86 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 23.9 t70 68.92 19.15 8.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.745 HG22 ' HB3' ' A' ' 43' ' ' CYS . 1.3 tt -104.13 -53.3 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.478 ' N ' HG23 ' A' ' 45' ' ' ILE . 31.0 p -99.88 -16.75 17.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.616 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.02 169.46 9.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.238 -179.919 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.888 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 76.55 65.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -83.99 152.1 24.63 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.525 1.141 . . . . 0.0 110.273 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -83.0 2.04 36.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 111.027 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -16.2 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 111.006 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.16 -179.3 4.0 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.503 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 1.1 ttm -96.34 172.81 7.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.72 -35.12 68.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -44.96 -34.95 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.548 ' HA ' HD12 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -45.02 -42.57 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.79 -51.46 62.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -48.62 -35.0 12.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.451 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 26.9 mmmt -44.97 -55.0 5.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.409 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.1 OUTLIER -50.03 -54.96 16.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.638 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.8 m -59.32 -34.93 72.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.586 ' HB2' ' OE2' ' A' ' 68' ' ' GLU . . . -60.79 -52.43 65.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.458 ' NE ' ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -87.79 9.83 20.47 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 110.277 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 11.7 t60 -75.59 -53.64 8.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.42 1.075 . . . . 0.0 109.568 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -114.62 -64.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.255 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.75 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.7 p -95.15 -152.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.75 ' N ' HG13 ' A' ' 66' ' ' VAL . 4.4 t0 -138.42 130.22 28.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.586 ' OE2' ' HB2' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -142.73 139.96 31.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.614 HD11 ' CG2' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -134.96 131.32 37.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.405 ' N ' HD12 ' A' ' 69' ' ' LEU . 4.8 t60 -143.69 140.06 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.587 1.179 . . . . 0.0 109.609 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.551 HG21 ' CG ' ' A' ' 104' ' ' GLU . 0.1 OUTLIER -134.97 130.23 51.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 37.5 m-20 -144.22 140.03 29.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 129.98 5.3 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 14.8 t30 -144.39 139.48 28.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -58.5 -13.9 6.66 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.555 1.16 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -99.9 -7.34 25.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.308 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.5 ' C ' HD23 ' A' ' 77' ' ' LEU . 5.5 tt -50.32 -47.95 55.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.091 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.06 29.65 0.15 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.428 1.08 . . . . 0.0 110.967 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 48.1 47.69 18.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.329 -179.899 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 47.4 m-20 -124.47 119.68 29.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.49 ' O ' HD23 ' A' ' 82' ' ' LEU . 2.9 p -116.87 110.56 31.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.73 ' HB2' HG23 ' A' ' 4' ' ' VAL . 20.7 mt -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.6 HD11 HG11 ' A' ' 101' ' ' VAL . 5.4 tt -114.98 118.05 32.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.425 ' HG2' ' CG1' ' A' ' 6' ' ' ILE . 5.4 tptm -125.07 119.98 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -114.96 117.43 30.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . 0.414 ' O ' ' ND2' ' A' ' 9' ' ' ASN . . . -117.44 120.08 4.66 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.605 1.191 . . . . 0.0 110.945 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -124.86 119.9 30.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.728 . . . . 0.0 110.349 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -114.92 116.27 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.27 154.5 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 110.268 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -151.39 157.08 41.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.27 -33.39 75.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -76.79 1.81 16.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -98.67 150.55 21.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 -179.894 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 16.5 t -109.78 -10.73 11.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 1.8 tppp? -83.1 -54.09 5.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.642 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 27.8 p90 34.46 59.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.43 122.4 6.46 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.58 1.175 . . . . 0.0 111.049 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 134.68 18.16 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.475 1.776 . . . . 0.0 110.983 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -114.8 83.3 0.33 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.401 1.063 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -92.78 147.88 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 0.729 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.6 HG11 HD11 ' A' ' 83' ' ' LEU . 17.3 m -47.74 -34.92 4.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -41.22 91.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.487 ' CD ' ' HD3' ' A' ' 106' ' ' LYS . 0.3 OUTLIER -63.45 -35.03 79.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.232 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.91 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.7 tp10 -45.57 -51.39 12.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.435 ' CD1' ' HB3' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -47.1 -34.98 6.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.56 ' O ' ' C ' ' A' ' 107' ' ' ILE . 3.5 pttm -55.72 -15.43 3.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.91 HG23 ' O ' ' A' ' 104' ' ' GLU . 5.2 pt -26.8 -48.47 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.463 ' N ' ' O ' ' A' ' 106' ' ' LYS . 21.8 p -151.36 -50.9 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.435 ' HB3' ' CD1' ' A' ' 105' ' ' PHE . 22.5 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.3 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.494 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -119.1 130.28 55.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.0 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.809 ' H ' HG22 ' A' ' 81' ' ' VAL . 0.0 OUTLIER -144.89 124.73 13.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.7 p -130.7 122.23 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -143.27 131.25 21.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.486 ' CG1' ' HB2' ' A' ' 84' ' ' LYS . 4.5 mp -142.44 128.62 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.48 HG23 HD12 ' A' ' 69' ' ' LEU . 9.1 p -126.09 139.56 51.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.566 HG22 ' HE3' ' A' ' 59' ' ' LYS . 3.2 m -131.1 110.88 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 13.9 m-20 -128.03 112.57 14.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.02 -0.1 25.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CG ' ' NH1' ' A' ' 63' ' ' ARG . 2.2 ttm-85 46.87 53.54 10.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.55 154.18 38.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -134.59 147.04 50.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.21 53.14 0.3 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.488 1.118 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -156.14 178.65 10.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.453 0.737 . . . . 0.0 110.03 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -3.99 29.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.355 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.4 p -48.49 -34.58 11.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.969 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.58 ' HA ' HD13 ' A' ' 39' ' ' LEU . 4.0 mttt -55.16 -20.16 9.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -81.03 -123.71 0.59 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.703 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 0.0 OUTLIER -138.18 163.72 31.0 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.412 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.53 -18.56 65.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -106.91 -60.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.258 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' CYS . 1.3 m -105.98 170.42 7.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 108.347 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.0 63.75 0.31 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.427 1.079 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.09 -14.87 14.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 t -111.79 157.09 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -156.59 147.64 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.527 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -163.88 148.88 15.51 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -94.52 -18.92 20.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 0.824 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 14.4 t80 -74.21 -0.6 17.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.557 1.16 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.942 ' CB ' HD21 ' A' ' 39' ' ' LEU . 2.8 m-70 -111.67 178.84 4.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.553 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -127.39 170.89 12.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.217 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -117.53 154.66 31.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -113.43 173.7 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.679 HD12 ' OE1' ' A' ' 56' ' ' GLU . 0.1 OUTLIER -53.45 -42.73 67.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.598 1.186 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.417 ' O ' ' HB3' ' A' ' 37' ' ' GLU . . . -58.18 -12.42 11.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.532 1.145 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.417 ' HB3' ' O ' ' A' ' 36' ' ' GLY . 2.5 tt0 69.53 57.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 110.292 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.412 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.5 OUTLIER -150.04 179.92 7.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.942 HD21 ' CB ' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -130.68 117.99 20.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.771 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 1.2 p90 -105.07 22.65 14.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.479 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -109.26 -0.05 19.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -102.37 -55.64 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 108.367 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.502 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 1.4 p -110.14 -59.7 1.9 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.152 . . . . 0.0 108.267 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.618 ' C ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 66.21 14.94 9.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.57 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.01 -62.93 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . 0.57 ' N ' HG22 ' A' ' 45' ' ' ILE . 16.3 p -87.26 -16.75 34.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.226 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.703 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.05 170.04 8.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.771 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.92 65.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -84.0 145.68 28.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -75.76 2.0 13.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 20.1 ptm -72.75 -1.05 14.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.039 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.404 ' OD1' ' OE2' ' A' ' 56' ' ' GLU . 2.7 m-80 -110.05 168.87 9.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.488 ' CB ' ' HG3' ' A' ' 56' ' ' GLU . 0.4 OUTLIER -90.26 159.1 16.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -52.98 52.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.71 -35.19 5.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.679 ' OE1' HD12 ' A' ' 35' ' ' LEU . 2.9 mt-10 -48.83 -44.11 39.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.98 -44.73 88.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -44.97 -35.07 2.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.943 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.566 ' HE3' HG22 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -45.0 -46.99 11.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.44 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.66 -49.46 47.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.617 1.198 . . . . 0.0 109.578 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.44 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 5.5 m -64.96 -35.04 79.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.543 1.152 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.786 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -62.85 -57.05 12.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.473 ' NH1' ' CG ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -76.1 10.17 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.456 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 12.9 t-80 -76.38 -64.47 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.603 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.89 -51.28 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.636 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -94.93 -153.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.636 ' H ' HG12 ' A' ' 66' ' ' VAL . 2.2 m-20 -139.78 132.39 28.82 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.931 ' O ' HD13 ' A' ' 69' ' ' LEU . 1.6 tm-20 -145.06 140.01 27.79 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.931 HD13 ' O ' ' A' ' 68' ' ' GLU . 0.3 OUTLIER -135.02 133.09 39.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.103 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.17 . . . . 0.0 109.651 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.764 HG23 HG21 ' A' ' 107' ' ' ILE . 0.2 OUTLIER -134.97 130.07 51.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.551 1.157 . . . . 0.0 109.227 -179.934 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.05 140.05 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.07 130.18 5.36 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.575 1.172 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 19.8 m-20 -145.01 131.59 19.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -73.95 -3.0 26.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -108.28 -5.61 16.72 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -64.96 0.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 165.36 34.55 0.02 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.92 53.02 12.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.762 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 82' ' ' LEU . 10.0 p-10 -122.52 119.79 31.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.809 HG22 ' H ' ' A' ' 3' ' ' GLU . 52.7 t -120.63 109.93 26.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.694 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -123.56 120.0 31.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.482 ' HA ' HD12 ' A' ' 83' ' ' LEU . 1.7 tp -114.94 116.25 28.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.486 ' HB2' ' CG1' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -125.0 119.97 30.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.602 1.188 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.477 ' CG ' HG13 ' A' ' 101' ' ' VAL . 0.6 OUTLIER -114.94 119.98 38.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.2 118.6 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -124.93 119.95 30.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.218 -179.917 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -129.92 115.13 16.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -148.65 153.7 38.66 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 1.092 . . . . 0.0 110.257 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.544 HD12 ' HB3' ' A' ' 92' ' ' PHE . 0.0 OUTLIER -131.54 174.0 10.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -64.69 -31.34 72.52 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . 0.544 ' HB3' HD12 ' A' ' 90' ' ' LEU . 7.9 t80 -64.84 -21.99 66.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -87.07 139.76 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.974 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 94' ' ' VAL . 59.1 t -99.99 -2.16 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.348 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.596 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.4 mttt -87.76 -49.33 7.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.596 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 50.6 p90 40.51 39.9 0.8 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.78 148.28 42.41 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.499 1.124 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 99' ' ' GLY . 18.3 Cg_endo -75.04 5.88 3.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 0.0 110.917 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 98' ' ' PRO . . . 32.13 62.16 0.3 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -92.43 163.21 13.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 0.777 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.553 ' O ' ' CG ' ' A' ' 104' ' ' GLU . 15.1 m -44.94 -36.41 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.471 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 mt -46.2 -52.07 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -35.81 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.837 ' O ' HG23 ' A' ' 107' ' ' ILE . 4.0 pt-20 -45.07 -36.23 3.46 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.266 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.645 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -45.14 -35.1 2.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.005 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.499 ' HG3' ' CZ ' ' A' ' 105' ' ' PHE . 1.2 mtpp -53.84 -19.35 4.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.837 HG23 ' O ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -37.26 -41.29 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.666 HG23 HD12 ' A' ' 107' ' ' ILE . 32.9 p -137.71 -59.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.455 0.169 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.3 m -144.94 114.92 7.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 110.019 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.553 ' O ' HG23 ' A' ' 81' ' ' VAL . 75.9 mt-10 -141.0 110.02 6.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.2 p -120.99 120.13 61.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -137.56 139.58 40.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.913 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.461 ' CD1' ' HB3' ' A' ' 84' ' ' LYS . 0.4 OUTLIER -144.41 121.91 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.7 p -121.14 126.15 74.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.368 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.417 HG13 ' O ' ' A' ' 12' ' ' GLU . 3.4 t -130.23 112.97 24.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.0 110.06 17.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.365 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.517 ' O ' ' HG2' ' A' ' 11' ' ' ARG . . . 82.0 54.15 3.49 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.002 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.654 ' CB ' HH21 ' A' ' 63' ' ' ARG . 0.2 OUTLIER 29.94 47.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 0.741 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.417 ' O ' HG13 ' A' ' 8' ' ' VAL . 7.3 tp10 -93.4 130.26 39.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.342 179.936 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.49 ' HB3' ' HE2' ' A' ' 18' ' ' LYS . . . -139.47 162.78 34.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.7 43.65 0.28 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.564 1.165 . . . . 0.0 110.97 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -154.03 177.8 10.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 0.707 . . . . 0.0 109.962 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.12 -3.76 41.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 9.1 p -54.43 -33.68 59.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.982 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.49 ' HE2' ' HB3' ' A' ' 13' ' ' ALA . 2.1 mmmt -50.46 -28.47 8.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -74.07 -102.45 0.09 OUTLIER Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 7.7 m -135.16 169.45 17.43 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.457 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -65.63 -45.25 83.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.552 HD13 ' C ' ' A' ' 22' ' ' LEU . 2.9 tm? -96.79 -45.83 6.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.16 177.4 6.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 108.345 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.49 55.18 0.26 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.06 -13.47 14.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 0.741 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . 0.558 HG21 ' CB ' ' A' ' 42' ' ' CYS . 9.9 m -102.19 173.05 6.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.433 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.527 ' CG ' ' C ' ' A' ' 26' ' ' THR . 0.0 OUTLIER -167.71 139.24 3.02 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.54 ' HA3' ' CE1' ' A' ' 31' ' ' HIS . . . -173.68 147.69 9.63 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -104.77 -39.76 6.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -51.0 -20.77 1.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.971 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.617 ' CD2' ' CD2' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -93.24 169.02 10.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.564 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.602 ' HB3' ' CE1' ' A' ' 60' ' ' HIS . . . -119.3 152.51 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -116.46 175.22 5.66 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.574 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 4.2 m-85 -108.56 179.52 4.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 0.0 110.973 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.446 ' CD2' ' HD2' ' A' ' 59' ' ' LYS . 24.2 mt -53.12 -26.83 17.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.495 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -85.5 25.16 6.6 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.495 ' C ' ' O ' ' A' ' 36' ' ' GLY . 3.3 pt-20 30.87 73.64 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 0.791 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.457 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 2.7 p30 -150.06 146.0 26.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.602 HD21 ' CB ' ' A' ' 31' ' ' HIS . 2.1 tm? -113.67 119.81 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.162 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.684 ' CG ' ' HB2' ' A' ' 48' ' ' ALA . 34.7 p90 -105.13 -7.79 18.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.617 ' CD2' ' CD2' ' A' ' 31' ' ' HIS . 37.4 t80 -66.57 -6.62 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.411 1.069 . . . . 0.0 110.983 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . 0.558 ' CB ' HG21 ' A' ' 26' ' ' THR . 2.6 p -82.84 -59.57 2.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.384 179.898 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.437 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.8 p -110.12 -53.63 2.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.272 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.483 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 72.49 14.83 5.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.2 mt -104.07 -63.05 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.7 p -90.22 -10.07 45.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.07 169.59 9.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.684 ' HB2' ' CG ' ' A' ' 40' ' ' PHE . . . 64.44 64.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -83.88 145.24 28.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -78.09 -1.99 35.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.4 mtp -65.1 -9.72 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -100.48 -177.88 3.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 21.8 mmt -86.62 150.57 24.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 110.924 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 57' ' ' ALA . 7.0 ptt? -64.85 -43.22 93.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.414 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.4 m-20 -45.47 -36.04 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 41.0 mt-10 -52.85 -37.92 60.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.261 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . 0.574 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.93 -54.76 25.69 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.435 1.084 . . . . 0.0 109.362 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -46.45 -40.03 11.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.994 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.446 ' HD2' ' CD2' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -64.86 -45.34 86.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.602 ' CE1' ' HB3' ' A' ' 32' ' ' ALA . 0.2 OUTLIER -50.38 -44.3 54.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.6 m -64.55 -35.02 79.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.398 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.642 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -76.67 -36.66 57.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.654 HH21 ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -77.78 9.7 3.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 110.27 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -92.02 -48.95 6.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 5.4 p-10 -114.99 -52.88 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.414 1.071 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.442 HG13 ' ND2' ' A' ' 65' ' ' ASN . 13.7 m -94.89 -153.4 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.417 ' N ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER -137.43 137.04 38.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.642 ' HB2' ' HB3' ' A' ' 62' ' ' ALA . 2.4 mm-40 -144.75 140.0 28.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.802 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 129.97 35.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . 0.456 ' N ' ' OE2' ' A' ' 104' ' ' GLU . 68.1 m-70 -144.94 140.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.566 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.448 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.02 129.92 51.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.95 140.01 27.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 129.95 5.3 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.431 1.082 . . . . 0.0 111.066 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -144.72 139.97 28.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 0.755 . . . . 0.0 109.346 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 16.6 p90 -59.4 -14.01 10.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.79 -4.69 16.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.351 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 7.6 tt -52.22 -46.13 65.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 0.0 109.258 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . 0.44 ' O ' ' HB2' ' A' ' 79' ' ' ARG . . . 145.42 -2.18 1.08 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . 0.44 ' HB2' ' O ' ' A' ' 78' ' ' GLY . 7.8 mtp180 65.8 53.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 0.743 . . . . 0.0 110.236 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -122.13 120.0 32.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 3' ' ' GLU . 2.6 p -117.1 110.35 30.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.42 HD12 ' HA2' ' A' ' 36' ' ' GLY . 90.1 mt -125.01 119.96 30.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.548 HD21 HG11 ' A' ' 101' ' ' VAL . 2.5 tt -115.26 110.0 18.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.461 ' HB3' ' CD1' ' A' ' 6' ' ' ILE . 0.8 OUTLIER -125.02 119.96 30.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.502 ' OD1' HG13 ' A' ' 101' ' ' VAL . 76.3 m-20 -114.89 114.24 25.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -122.26 119.9 4.15 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.473 1.108 . . . . 0.0 110.987 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -122.19 120.04 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.276 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . 0.609 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 15.7 t0 -116.96 135.65 53.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . 0.452 ' NH1' ' C ' ' A' ' 90' ' ' LEU . 0.7 OUTLIER -146.51 131.03 17.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 110.323 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . 0.452 ' C ' ' NH1' ' A' ' 89' ' ' ARG . 28.0 mt -118.26 167.62 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 16.8 ptt85 -75.9 -12.62 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -77.05 -33.95 57.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -123.97 152.55 42.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.061 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 72.1 t -111.21 -41.12 4.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -62.99 -63.62 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.42 179.927 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.609 ' CD1' ' O ' ' A' ' 88' ' ' ASP . 0.3 OUTLIER 36.18 55.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.023 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . 0.559 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -23.7 95.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.489 1.118 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . 0.44 ' N ' ' O ' ' A' ' 96' ' ' PHE . 18.5 Cg_endo -74.96 83.84 1.75 Allowed 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.568 1.825 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.13 97.88 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.97 154.22 19.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.578 0.811 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.548 HG11 HD21 ' A' ' 83' ' ' LEU . 34.9 m -46.63 -37.4 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 2.7 tp -64.75 -43.05 96.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 42.1 mmtt -65.02 -47.67 76.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 109.349 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.551 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 1.1 tp10 -62.07 -45.98 91.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.631 ' CD2' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -45.04 -35.09 2.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.921 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.519 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 33.2 mtmt -56.79 -48.5 77.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.566 HD13 HD21 ' A' ' 69' ' ' LEU . 0.9 OUTLIER -32.77 -41.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.592 HG23 ' N ' ' A' ' 109' ' ' ASP . 8.9 t -156.3 -58.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 1.076 . . . . 0.0 110.435 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.631 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 1.6 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.483 0.182 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -121.55 122.4 39.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 8.2 mt-10 -143.86 128.46 18.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.6 p -115.04 139.55 40.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.9 ' ND2' HD12 ' A' ' 71' ' ' ILE . 3.0 t-20 -143.04 125.4 15.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.707 HD13 ' HA ' ' A' ' 35' ' ' LEU . 4.3 tt -139.37 129.05 30.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.6 p -141.91 134.34 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 5.3 t -143.07 113.21 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -117.59 112.73 20.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . 0.451 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 76.95 40.96 24.09 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.585 ' N ' ' CD ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 35.01 50.52 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.7 134.04 36.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.494 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -114.72 138.55 50.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.59 28.41 0.19 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.499 1.125 . . . . 0.0 111.053 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -133.39 170.35 15.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.55 0.794 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.8 mmtp -82.15 11.65 5.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.464 ' CB ' ' HG2' ' A' ' 37' ' ' GLU . 7.8 p -82.04 -13.48 57.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.415 1.072 . . . . 0.0 109.973 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.542 ' O ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -53.75 -38.5 64.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.46 ' O ' ' HB2' ' A' ' 39' ' ' LEU . . . -76.72 -141.22 1.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.562 1.164 . . . . 0.0 111.027 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -103.84 158.1 16.63 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.347 -0.982 . . . . 0.0 108.347 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.567 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -51.0 -24.6 3.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . 0.492 HD13 ' C ' ' A' ' 22' ' ' LEU . 3.4 tm? -70.01 -59.88 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.48 ' SG ' HD13 ' A' ' 22' ' ' LEU . 6.3 m -142.92 165.91 26.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 108.289 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -113.14 69.73 0.23 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.592 1.183 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.57 -32.8 6.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.321 179.916 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -90.19 157.39 17.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -139.89 144.51 37.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.03 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . 0.517 ' CA ' HD21 ' A' ' 39' ' ' LEU . . . -166.59 117.23 0.73 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.51 1.131 . . . . 0.0 110.986 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.66 -38.63 11.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 0.727 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -50.1 -21.18 1.18 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 111.027 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.627 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 9.9 t60 -91.52 171.07 9.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.614 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.605 ' N ' ' CG ' ' A' ' 31' ' ' HIS . . . -115.93 120.21 38.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -86.07 134.68 33.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 29.4 m-85 -98.0 179.98 4.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.707 ' HA ' HD13 ' A' ' 6' ' ' ILE . 0.4 OUTLIER -49.93 -27.88 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.81 -31.37 58.06 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.971 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.464 ' HG2' ' CB ' ' A' ' 17' ' ' SER . 3.3 tt0 72.46 49.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 0.773 . . . . 0.0 110.352 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.567 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -150.08 173.33 13.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.627 ' HG ' ' CD2' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -109.59 119.54 39.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.799 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -102.31 8.75 40.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.951 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.581 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 3.1 t80 -99.12 -0.71 41.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.8 p -107.46 -55.26 2.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.102 . . . . 0.0 108.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.403 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.3 t -109.76 -60.08 1.83 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 108.242 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.588 ' HB2' ' CD2' ' A' ' 40' ' ' PHE . 0.0 OUTLIER 63.01 14.88 7.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 82.0 mt -104.07 -63.14 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.6 p -93.57 -9.99 36.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 108.275 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.97 168.43 9.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.239 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.799 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 67.68 63.92 0.4 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -84.17 130.04 34.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . 0.47 ' CG ' ' O ' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -76.32 0.63 18.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 5.8 ttm -55.22 -18.07 5.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.48 -175.5 5.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.602 1.189 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.45 158.55 20.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.98 -36.04 62.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 111.005 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -44.95 -35.07 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.517 ' CB ' ' HB2' ' A' ' 35' ' ' LEU . 8.1 pt-20 -44.91 -40.16 6.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.68 -52.73 55.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.21 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.749 ' O ' HG22 ' A' ' 61' ' ' THR . 13.8 m-85 -61.91 -35.22 77.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.014 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -44.99 -35.34 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.413 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.0 OUTLIER -64.68 -55.01 22.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.153 . . . . 0.0 109.591 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.749 HG22 ' O ' ' A' ' 58' ' ' PHE . 7.9 t -61.18 -34.93 75.85 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.419 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.972 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -56.81 -55.19 37.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.603 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -86.91 8.33 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 1.9 t60 -75.03 -55.94 5.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.596 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.16 -54.79 2.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.452 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.1 m -94.93 -159.72 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.372 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -134.97 130.01 35.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 109.289 -179.91 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.972 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -145.03 140.03 27.85 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.669 ' H ' HD23 ' A' ' 69' ' ' LEU . 2.2 pt? -135.03 131.01 36.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.584 1.177 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -138.65 140.02 38.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.606 1.192 . . . . 0.0 109.586 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.9 HD12 ' ND2' ' A' ' 5' ' ' ASN . 2.9 tt -135.0 130.0 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -144.99 140.04 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.584 1.177 . . . . 0.0 109.261 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.15 130.11 5.33 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . 0.432 ' HB2' HD13 ' A' ' 77' ' ' LEU . 20.2 m-20 -145.01 139.39 27.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.254 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 20.3 p90 -71.08 -3.29 18.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 111.002 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -111.23 -5.35 14.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.432 HD13 ' HB2' ' A' ' 74' ' ' ASN . 4.0 tp -51.36 -64.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.95 33.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 47.97 52.45 12.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.393 0.702 . . . . 0.0 110.3 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -117.24 117.68 30.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.476 ' O ' HD23 ' A' ' 82' ' ' LEU . 6.5 p -122.55 110.12 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.476 HD23 ' O ' ' A' ' 81' ' ' VAL . 27.5 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.84 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.3 OUTLIER -115.71 110.02 18.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.434 ' N ' HD22 ' A' ' 83' ' ' LEU . 3.1 tmmm? -125.02 119.98 30.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.515 ' OD1' HD21 ' A' ' 83' ' ' LEU . 0.9 OUTLIER -115.05 114.23 25.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.51 115.5 3.43 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.46 1.1 . . . . 0.0 110.931 -179.928 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -124.73 119.22 28.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 0.791 . . . . 0.0 110.284 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -115.4 138.68 50.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.3 127.92 38.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -134.69 176.78 8.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -32.07 72.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -62.76 -33.33 74.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.22 125.86 42.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.084 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . 0.513 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 0.5 OUTLIER -113.09 -37.69 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -59.71 -29.78 68.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.513 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 15.7 m-85 60.17 55.58 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.94 110.13 2.65 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 123.71 8.09 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.528 1.804 . . . . 0.0 111.053 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -94.51 95.87 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -116.92 153.21 32.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 0.784 . . . . 0.0 109.352 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.79 HG23 HD22 ' A' ' 5' ' ' ASN . 2.5 p -46.62 -37.53 3.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.435 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 6.8 tt -65.09 -41.72 92.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.447 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 43.8 mmtt -65.05 -37.31 87.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 59.5 mm-40 -45.25 -35.14 3.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.582 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.8 OUTLIER -45.62 -35.04 3.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 110.977 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -46.94 -26.02 0.91 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.334 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.0 OUTLIER -39.02 -37.11 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.952 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.602 HG23 ' CD1' ' A' ' 107' ' ' ILE . 2.0 p -139.71 -64.24 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.422 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.103 . . . . 0.0 109.263 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.521 0.2 . . . . 0.0 111.08 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -139.96 134.75 31.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.574 ' O ' HG23 ' A' ' 81' ' ' VAL . 0.3 OUTLIER -145.05 123.43 12.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.5 HG13 ' O ' ' A' ' 4' ' ' VAL . 11.2 p -115.07 110.6 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.45 ' ND2' ' OE1' ' A' ' 104' ' ' GLU . 1.9 p-10 -130.15 132.66 46.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.902 ' HB ' HD23 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -142.41 127.63 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.2 p -126.17 123.59 64.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.61 1.194 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.47 HG13 ' H ' ' A' ' 12' ' ' GLU . 74.1 t -117.96 130.6 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . 0.42 ' O ' ' OD2' ' A' ' 88' ' ' ASP . 41.8 t30 -119.24 114.67 22.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 64.26 27.37 71.47 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.527 1.142 . . . . 0.0 110.932 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 64.57 59.55 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.271 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.47 ' H ' HG13 ' A' ' 8' ' ' VAL . 45.2 tp10 -104.22 147.61 27.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 110.267 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.65 145.76 32.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -109.22 -25.58 5.51 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.09 -179.84 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 0.766 . . . . 0.0 110.013 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -88.22 15.67 7.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 19' ' ' GLY . 17.9 p -42.95 -27.69 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 16' ' ' LYS . 3.9 mtpp -50.57 -22.48 2.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.407 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -83.34 -106.42 0.51 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.474 1.109 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' CYS . 77.2 m -127.21 163.5 23.76 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.598 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -58.66 -39.74 81.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 20.3 tp -106.51 -44.11 4.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.4 m -90.42 160.3 16.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 108.277 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.37 77.03 0.19 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.477 1.11 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.64 -41.18 4.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 0.806 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -91.05 154.84 19.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.437 1.086 . . . . 0.0 110.335 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . 0.447 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -154.77 141.51 19.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 107.971 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 174.5 168.08 34.79 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -106.69 -22.21 12.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 0.729 . . . . 0.0 109.316 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -50.13 -27.68 6.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.839 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -97.41 166.98 11.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 0.0 109.58 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.94 159.53 15.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -111.23 175.26 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.58 1.175 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . 0.479 ' HA ' ' CD ' ' A' ' 56' ' ' GLU . 31.0 m-85 -134.5 159.22 41.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.902 HD23 ' HB ' ' A' ' 6' ' ' ILE . 8.5 mt -51.9 -28.98 18.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -73.04 -1.15 55.69 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.401 ' OE2' ' HB2' ' A' ' 84' ' ' LYS . 0.3 OUTLIER 58.6 56.29 4.33 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.546 0.792 . . . . 0.0 110.262 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.598 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.6 OUTLIER -150.12 155.8 40.49 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.839 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.5 OUTLIER -117.57 117.81 30.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.304 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.656 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -104.27 27.92 7.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 110.936 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.488 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.61 -6.08 18.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.976 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.4 p -108.69 -49.57 3.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.444 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -109.98 -59.82 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 108.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.444 ' OD2' ' O ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 59.13 15.32 4.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 10.9 mm -103.95 -62.45 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.26 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.0 p -92.39 -11.51 34.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.11 . . . . 0.0 108.271 -179.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.622 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.84 169.65 8.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.656 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.4 64.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 109.327 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -83.69 145.68 28.64 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 39.9 t80 -76.23 2.07 14.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.408 ' HG2' ' ND2' ' A' ' 52' ' ' ASN . 0.2 OUTLIER -54.89 -16.49 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.907 -179.908 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . 0.408 ' ND2' ' HG2' ' A' ' 51' ' ' MET . 5.1 m120 -107.19 -175.07 2.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -107.24 163.08 13.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 110.936 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 18.1 ptm -61.68 -35.15 77.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 17.1 m-20 -45.05 -34.94 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.479 ' CD ' ' HA ' ' A' ' 34' ' ' PHE . 3.9 tp10 -46.12 -51.71 13.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -44.99 -37.11 3.78 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 7.6 t80 -59.38 -35.01 73.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -45.55 -54.82 7.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -54.89 28.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.634 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 21.5 m -51.55 -35.22 39.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.075 . . . . 0.0 110.353 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.549 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -80.77 -54.08 5.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 79.6 mtm180 -65.6 4.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.343 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.527 ' H ' ' C ' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -75.14 -57.86 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.557 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -114.74 -54.4 2.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.722 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.7 t -95.44 -158.45 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.722 ' H ' HG12 ' A' ' 66' ' ' VAL . 11.6 m-20 -136.74 139.82 42.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.549 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 38.1 mt-10 -140.26 140.01 35.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.497 ' H ' HD12 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -134.97 130.01 35.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 -141.97 140.02 32.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.628 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . 0.567 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.2 OUTLIER -135.04 129.94 51.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . 0.567 ' N ' HD12 ' A' ' 71' ' ' ILE . 0.5 OUTLIER -144.95 140.02 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 130.06 5.33 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.547 1.154 . . . . 0.0 110.921 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.9 t30 -145.01 139.98 27.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.324 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . 0.477 ' CD1' ' O ' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.72 -7.0 6.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -105.22 -16.86 14.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.06 -48.6 52.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 109.385 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.17 20.2 0.26 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.443 1.089 . . . . 0.0 111.068 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 48.1 52.89 12.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.525 0.78 . . . . 0.0 110.381 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -119.12 118.72 32.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 -179.919 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 3' ' ' GLU . 8.3 p -116.35 110.07 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.554 ' N ' HD12 ' A' ' 82' ' ' LEU . 2.4 mp -124.99 117.85 24.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.657 ' O ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -118.85 110.02 16.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 109.243 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.401 ' HB2' ' OE2' ' A' ' 37' ' ' GLU . 0.1 OUTLIER -124.98 120.01 30.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.267 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.415 ' OD1' ' CG2' ' A' ' 101' ' ' VAL . 0.0 OUTLIER -114.99 116.19 28.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.343 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.43 117.1 3.59 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.513 1.133 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -124.31 119.75 30.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 0.721 . . . . 0.0 110.361 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . 0.42 ' OD2' ' O ' ' A' ' 9' ' ' ASN . 24.9 p30 -123.31 154.0 39.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.352 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.9 144.42 20.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.338 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.3 mt -152.43 177.49 10.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.1 ptp180 -57.43 -20.61 31.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 110.275 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -65.04 -15.52 62.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.468 1.105 . . . . 0.0 110.982 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . 0.466 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 0.1 OUTLIER -95.96 155.22 16.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.57 -40.59 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.407 ' HG3' ' N ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -94.38 -25.52 16.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CD1' ' HB3' ' A' ' 93' ' ' TYR . 45.6 m-85 52.16 57.06 6.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.023 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -93.51 116.83 5.29 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.576 1.173 . . . . 0.0 110.945 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 171.42 18.36 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.483 1.781 . . . . 0.0 110.983 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -129.31 93.25 0.33 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -90.34 178.3 6.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . 0.415 ' CG2' ' OD1' ' A' ' 85' ' ' ASN . 51.1 t -55.35 -40.65 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.5 OUTLIER -55.94 -39.02 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.266 179.936 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.91 -35.55 81.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.45 ' OE1' ' ND2' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -63.4 -39.72 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.441 1.088 . . . . 0.0 110.273 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.436 ' N ' ' HG2' ' A' ' 104' ' ' GLU . 1.1 m-85 -58.0 -35.4 71.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 111.055 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . 0.45 ' C ' ' N ' ' A' ' 108' ' ' THR . 28.3 ttpt -44.81 -26.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.233 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.823 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -37.98 -32.0 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.823 HG22 HG23 ' A' ' 107' ' ' ILE . 1.9 t -164.41 -39.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.6 t0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.548 0.214 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.98 134.48 45.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.948 -179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -141.84 121.56 13.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.973 HG22 HD12 ' A' ' 82' ' ' LEU . 13.9 t -117.29 115.87 50.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ASN . . . . . 0.883 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -140.63 117.54 11.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . 0.883 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -138.17 133.99 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.37 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.611 HG11 ' OE1' ' A' ' 104' ' ' GLU . 41.5 t -144.26 139.19 24.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 83.5 t -122.71 117.55 52.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.8 t-20 -115.16 110.54 19.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.252 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.17 16.36 15.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.476 1.11 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.8 mtm180 39.16 50.51 1.88 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.48 0.753 . . . . 0.0 110.229 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -120.91 139.66 52.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.46 ' HB3' ' NZ ' ' A' ' 18' ' ' LYS . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -162.46 38.72 0.36 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 111.057 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.432 ' C ' ' H ' ' A' ' 17' ' ' SER . 8.4 p -127.68 180.0 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 0.722 . . . . 0.0 110.078 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.67 14.66 1.6 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' SER . . . . . 0.436 ' HB2' ' CA ' ' A' ' 37' ' ' GLU . 27.4 p -80.51 7.0 10.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LYS . . . . . 0.543 ' HA ' HD23 ' A' ' 39' ' ' LEU . 40.9 mttm -90.74 -20.51 22.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' GLY . . . . . 0.441 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -83.19 -149.43 8.71 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.433 1.083 . . . . 0.0 111.02 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.523 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 35.2 m -97.41 161.1 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.53 -48.27 80.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -58.08 -57.74 11.5 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.569 1.168 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 29.4 p -144.07 154.5 43.29 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 108.289 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.69 96.57 0.75 Allowed Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.98 -33.46 6.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -98.57 136.98 37.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.433 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -124.58 149.04 47.44 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 171.99 132.28 1.47 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.542 1.151 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -92.29 -2.79 56.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.421 0.718 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -78.88 -0.32 30.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 111.011 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.813 ' HB3' HD11 ' A' ' 39' ' ' LEU . 15.8 m170 -113.99 169.49 8.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.534 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' ALA . . . . . 0.439 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . . . -109.17 129.25 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ASP . . . . . 0.609 ' HA ' HD22 ' A' ' 39' ' ' LEU . 4.5 p-10 -95.83 163.75 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 89.9 m-85 -111.32 178.98 4.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' LEU . . . . . 0.495 ' CB ' ' OE2' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -60.85 -21.83 63.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' GLY . . . . . 0.513 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.22 32.04 4.54 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' GLU . . . . . 0.513 ' C ' ' O ' ' A' ' 36' ' ' GLY . 6.1 pt-20 30.04 55.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -137.35 166.55 23.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' LEU . . . . . 0.813 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -132.81 117.94 18.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' PHE . . . . . 0.508 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.07 19.14 21.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' PHE . . . . . 0.615 ' H ' HD12 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -101.98 -0.06 34.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.981 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.43 -50.88 2.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 1.149 . . . . 0.0 108.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' CYS . . . . . 0.429 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 23.1 m -109.63 -59.95 1.84 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.518 1.136 . . . . 0.0 108.273 -179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' ASP . . . . . 0.475 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 62.32 14.83 7.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 20.7 mt -104.0 -62.93 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.2 p -90.49 -10.68 42.73 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.517 1.136 . . . . 0.0 108.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ALA . . . . . 0.602 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.12 167.52 10.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 77.59 64.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -83.92 141.77 31.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -74.95 -0.89 20.18 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.448 1.092 . . . . 0.0 110.935 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -4.0 21.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -102.65 174.13 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' MET . . . . . 0.432 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -90.54 155.92 18.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.593 ' HG2' ' N ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -64.5 -34.94 79.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 111.053 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' ASP . . . . . 0.593 ' N ' ' HG2' ' A' ' 54' ' ' MET . 0.4 OUTLIER -59.27 -35.08 73.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.309 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 35' ' ' LEU . 0.7 OUTLIER -45.06 -44.83 10.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.84 -45.18 87.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -50.53 -38.95 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.436 ' NZ ' ' O ' ' A' ' 6' ' ' ILE . 4.6 tppp? -45.0 -53.09 8.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' HIS . . . . . 0.419 ' HA ' ' NH1' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -44.99 -55.0 5.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 109.607 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.402 ' O ' ' HB3' ' A' ' 64' ' ' HIS . 0.5 OUTLIER -64.92 -35.02 79.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' ALA . . . . . 0.681 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.14 -47.8 78.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' ARG . . . . . 0.439 ' NH2' ' HA ' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -87.53 9.88 19.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.295 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' HIS . . . . . 0.405 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 10.1 t-80 -84.7 -48.27 9.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.556 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -114.44 -59.73 1.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 109.288 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' VAL . . . . . 0.627 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.94 -154.81 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' ASP . . . . . 0.627 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.4 OUTLIER -135.53 133.02 37.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' GLU . . . . . 0.751 ' C ' HD13 ' A' ' 69' ' ' LEU . 1.8 tt0 -144.61 139.99 28.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 69' ' ' LEU . . . . . 0.839 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 130.03 35.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -145.06 139.88 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.632 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.96 130.21 51.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.118 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.77 139.99 28.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.09 130.13 5.34 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -143.61 139.59 29.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 83.3 m-85 -71.8 -3.06 20.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 111.072 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 -107.01 -11.06 15.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.105 . . . . 0.0 110.355 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 77' ' ' LEU . . . . . 0.437 ' C ' HD23 ' A' ' 77' ' ' LEU . 8.6 tt -46.77 -65.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 160.34 33.19 0.02 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 48.14 52.21 13.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 80' ' ' ASN . . . . . 0.572 ' O ' HG23 ' A' ' 4' ' ' VAL . 1.2 t-20 -115.36 119.89 37.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.912 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 81' ' ' VAL . . . . . 0.448 HG23 ' O ' ' A' ' 81' ' ' VAL . 27.8 m -115.24 109.93 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 109.317 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 82' ' ' LEU . . . . . 0.973 HD12 HG22 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -124.94 120.04 30.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 83' ' ' LEU . . . . . 0.54 ' C ' HD23 ' A' ' 83' ' ' LEU . 6.5 tt -114.99 109.9 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 84' ' ' LYS . . . . . 0.471 ' CB ' HG13 ' A' ' 6' ' ' ILE . 1.2 ttpp -124.87 119.99 30.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 85' ' ' ASN . . . . . 0.496 ' OD1' HD21 ' A' ' 83' ' ' LEU . 3.4 m120 -115.02 112.71 23.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.2 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.12 111.71 2.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -123.34 119.97 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -151.98 154.05 35.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.46 155.06 46.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.9 mt -134.92 175.51 9.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.5 ptm180 -71.66 -23.01 61.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -76.33 -12.64 60.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.545 1.153 . . . . 0.0 111.057 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -105.53 124.51 49.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 9.0 p -106.96 -21.24 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.359 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 95' ' ' LYS . . . . . 0.615 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 3.7 tttp -96.57 -43.52 7.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 96' ' ' PHE . . . . . 0.615 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 33.5 p90 35.89 39.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 97' ' ' GLY . . . . . 0.584 ' N ' ' CD ' ' A' ' 98' ' ' PRO . . . -82.4 -45.81 6.77 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.46 1.1 . . . . 0.0 111.022 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 98' ' ' PRO . . . . . 0.584 ' CD ' ' N ' ' A' ' 97' ' ' GLY . 18.4 Cg_endo -74.99 79.3 2.69 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 111.041 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -151.17 14.0 0.84 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -124.09 155.57 38.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.307 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -35.02 39.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 96.7 mt -57.1 -51.07 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 103' ' ' LYS . . . . . 0.449 ' HZ3' ' HB3' ' A' ' 98' ' ' PRO . 7.2 mmmm -57.59 -44.84 85.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 104' ' ' GLU . . . . . 0.611 ' OE1' HG11 ' A' ' 7' ' ' VAL . 63.5 mm-40 -53.5 -41.05 65.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 105' ' ' PHE . . . . . 0.408 ' O ' ' N ' ' A' ' 109' ' ' ASP . 1.1 m-85 -63.7 -35.04 79.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 18.5 ttpt -48.84 -28.49 3.77 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 107' ' ' ILE . . . . . 0.621 HG12 HD23 ' A' ' 69' ' ' LEU . 1.5 mp -59.38 -14.96 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.404 1.065 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 108' ' ' THR . . . . . 0.454 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 0.5 OUTLIER -136.03 -50.9 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.363 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 109' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 108' ' ' THR . 2.3 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.296 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.465 0.174 . . . . 0.0 111.029 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.2 m -114.96 112.91 23.42 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.01 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -143.18 113.59 7.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.477 1.111 . . . . 0.0 110.312 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.555 HG12 ' O ' ' A' ' 4' ' ' VAL . 1.2 t -132.38 110.27 16.0 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.553 0 O-C-N 124.536 1.147 . . . . 0.0 109.327 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.525 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -139.59 122.47 16.59 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.529 1.143 . . . . 0.0 109.206 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.611 HG23 ' NZ ' ' A' ' 84' ' ' LYS . 1.2 mp -128.99 139.93 50.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.542 1.151 . . . . 0.0 109.296 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 p -139.55 122.46 17.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.349 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.785 HG21 ' NH2' ' A' ' 63' ' ' ARG . 12.5 t -121.75 128.51 75.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 21.5 t-20 -117.88 110.4 17.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.42 1.075 . . . . 0.0 109.287 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.416 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 59.16 52.17 54.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.497 1.123 . . . . 0.0 110.953 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 10' ' ' GLY . 26.5 ptt180 36.48 57.0 1.11 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.292 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 pp20? -85.28 154.73 21.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.14 . . . . 0.0 110.351 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -121.82 179.25 4.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.1 -16.73 1.35 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.493 1.12 . . . . 0.0 111.008 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -96.96 -179.94 4.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 0.745 . . . . 0.0 110.039 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 25.2 mtmm -86.37 15.97 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.428 1.08 . . . . 0.0 109.274 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 19.4 p -66.02 -15.1 62.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 109.984 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 1.5 mmmm -54.18 -55.24 29.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 0.0 109.303 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -68.46 -126.19 0.03 OUTLIER Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.566 1.166 . . . . 0.0 111.038 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.649 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 57.3 m -119.84 171.42 8.43 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.293 -1.002 . . . . 0.0 108.293 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.612 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -70.48 -40.87 73.38 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.276 179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.44 HD12 ' HA ' ' A' ' 22' ' ' LEU . 12.2 tp -63.32 -59.97 4.01 Favored 'General case' 0 C--N 1.323 -0.554 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 37.2 m -149.68 152.19 34.95 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 108.326 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -112.65 91.84 0.61 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.518 1.136 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -99.9 -18.56 17.05 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 0.784 . . . . 0.0 109.276 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -120.24 177.83 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.424 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -138.49 163.65 31.41 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.503 1.127 . . . . 0.0 108.009 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 145.37 123.69 1.62 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.568 1.167 . . . . 0.0 110.955 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 54.3 p30 -108.22 -0.87 20.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.524 0.779 . . . . 0.0 109.339 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 32.2 m-85 -52.51 -31.83 37.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.422 1.076 . . . . 0.0 110.95 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.588 ' CG ' ' CB ' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -90.98 -179.82 5.56 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.446 1.091 . . . . 0.0 109.604 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -99.16 161.38 13.65 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 1.115 . . . . 0.0 109.27 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.634 ' HB3' HD12 ' A' ' 39' ' ' LEU . 0.4 OUTLIER -138.27 140.75 39.77 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 109.264 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 30.6 m-85 -89.98 -180.0 5.83 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.435 1.085 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.642 HD12 ' N ' ' A' ' 36' ' ' GLY . 1.3 pp -56.46 -14.67 3.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.514 1.134 . . . . 0.0 109.326 179.929 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.642 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -81.61 18.81 10.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.504 1.128 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.509 ' C ' ' O ' ' A' ' 36' ' ' GLY . 0.8 OUTLIER 29.93 61.44 0.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 110.282 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.612 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 1.8 p30 -149.91 150.98 32.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.499 1.124 . . . . 0.0 109.242 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.634 HD12 ' HB3' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -116.23 128.44 55.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.332 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.912 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 37.1 p90 -102.18 23.54 11.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 110.968 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.627 ' CD1' HD23 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -95.7 -8.05 35.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 110.998 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -94.15 -60.02 1.83 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.495 1.122 . . . . 0.0 108.265 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.416 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.1 OUTLIER -110.08 -59.9 1.87 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.452 1.095 . . . . 0.0 108.322 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.494 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.08 15.02 8.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.7 mm -104.1 -62.75 1.99 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 28.9 p -91.97 -10.55 38.93 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 108.323 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.649 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -99.99 164.84 11.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.912 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 70.09 60.47 0.25 Allowed 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 0.0 109.349 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 4.8 mt-10 -84.22 151.4 24.85 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 17.5 m-85 -91.76 1.86 56.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.481 1.113 . . . . 0.0 111.089 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.6 tpt -52.46 -19.66 2.36 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.541 1.151 . . . . 0.0 110.921 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.515 ' HB3' HD11 ' A' ' 35' ' ' LEU . 4.3 m120 -90.05 -174.98 4.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.453 1.095 . . . . 0.0 109.248 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 2.5 mtt -84.99 152.87 23.14 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.454 1.097 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 67.7 mmm -53.24 -35.19 59.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.556 1.16 . . . . 0.0 110.981 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -45.17 -35.01 2.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.442 ' CG ' ' N ' ' A' ' 57' ' ' ALA . 4.3 pt-20 -45.03 -43.09 9.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 110.315 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.442 ' N ' ' CG ' ' A' ' 56' ' ' GLU . . . -65.06 -50.83 64.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.544 1.152 . . . . 0.0 109.274 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.424 ' O ' ' N ' ' A' ' 62' ' ' ALA . 4.8 m-85 -54.37 -39.79 67.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.476 1.11 . . . . 0.0 111.007 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.27 -54.59 8.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.425 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.1 OUTLIER -49.48 -54.39 18.07 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.149 . . . . 0.0 109.629 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.405 ' N ' ' CD2' ' A' ' 60' ' ' HIS . 16.4 m -62.29 -35.09 77.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.445 1.091 . . . . 0.0 110.417 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.973 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -64.15 -53.23 52.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.544 1.152 . . . . 0.0 109.362 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.785 ' NH2' HG21 ' A' ' 8' ' ' VAL . 0.5 OUTLIER -80.96 9.64 6.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.425 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 18.8 t-160 -77.78 -47.39 19.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 109.6 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.09 -61.89 1.68 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.587 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -95.08 -153.1 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.141 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.587 ' H ' HG12 ' A' ' 66' ' ' VAL . 1.8 p30 -134.96 136.67 42.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.578 1.174 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.973 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -143.73 140.07 29.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.784 ' C ' HD12 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -135.06 130.06 35.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.28 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.68 ' N ' HD12 ' A' ' 69' ' ' LEU . 8.4 m80 -144.01 139.96 29.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.601 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.795 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.96 129.92 51.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.345 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -144.99 139.65 27.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.53 1.144 . . . . 0.0 109.358 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.23 5.39 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.85 138.62 27.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 0.751 . . . . 0.0 109.312 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 48.7 t80 -68.7 -6.67 27.58 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.533 1.146 . . . . 0.0 111.013 179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 9.6 mt-30 -99.61 -15.36 18.61 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.325 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 5.6 tt -45.14 -61.98 1.43 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.09 . . . . 0.0 109.264 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 33.17 0.05 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.566 1.166 . . . . 0.0 110.941 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER 48.02 52.72 12.65 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.495 0.762 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -115.22 119.45 36.4 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.453 1.095 . . . . 0.0 109.343 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.507 HG23 ' O ' ' A' ' 81' ' ' VAL . 24.6 m -117.3 111.56 35.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.522 1.139 . . . . 0.0 109.308 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -123.29 119.4 30.02 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 3.2 tt -115.17 110.45 19.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 109.189 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.611 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -124.34 120.0 30.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.265 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.811 ' OD1' HG13 ' A' ' 101' ' ' VAL . 0.2 OUTLIER -115.01 114.88 25.98 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 109.241 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.03 119.98 4.82 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.469 1.106 . . . . 0.0 110.95 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.1 pm0 -118.07 118.27 31.45 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 0.795 . . . . 0.0 110.289 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 31.4 t70 -147.55 142.11 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.401 1.063 . . . . 0.0 109.334 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 9.1 tpp180 -155.97 155.04 32.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 110.286 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -155.08 167.91 28.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 0.0 109.268 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.88 -28.95 17.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.325 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -57.46 -28.6 63.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 111.035 179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -90.22 143.29 26.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 34.4 m -110.84 -24.65 3.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.477 1.11 . . . . 0.0 109.315 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.643 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 2.2 mmtt -76.32 -24.89 54.34 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.711 ' CG ' ' O ' ' A' ' 96' ' ' PHE . 18.4 p90 34.07 79.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.518 1.137 . . . . 0.0 111.021 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -91.15 157.21 24.81 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.55 1.156 . . . . 0.0 111.059 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -6.92 18.65 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.461 1.769 . . . . 0.0 110.958 -179.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 53.45 71.12 0.75 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.612 ' HB3' HG22 ' A' ' 102' ' ' ILE . . . -123.83 169.37 11.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.526 0.78 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.811 HG13 ' OD1' ' A' ' 85' ' ' ASN . 0.3 OUTLIER -45.15 -35.32 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.125 . . . . 0.0 109.299 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.612 HG22 ' HB3' ' A' ' 100' ' ' ALA . 7.3 tt -45.32 -38.21 2.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -53.94 -48.54 70.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.589 ' O ' HG22 ' A' ' 107' ' ' ILE . 1.2 tm-20 -50.42 -48.04 56.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.322 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.468 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.6 OUTLIER -56.69 -35.06 68.03 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.461 1.101 . . . . 0.0 111.045 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.457 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -38.41 -31.34 0.05 Allowed 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.481 1.113 . . . . 0.0 109.345 -179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.589 HG22 ' O ' ' A' ' 104' ' ' GLU . 3.2 tt -39.61 -30.08 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 109.311 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.474 HG23 HG23 ' A' ' 107' ' ' ILE . 71.4 p -136.05 -45.27 0.64 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 0.0 110.445 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.468 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 11.4 t0 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.633 1.208 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 CA-C-O 120.542 0.21 . . . . 0.0 111.013 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.95 110.03 5.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.483 1.114 . . . . 0.0 109.968 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 mm-40 -142.42 138.64 31.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.262 -179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.962 ' CG2' HD23 ' A' ' 35' ' ' LEU . 9.0 p -118.47 110.87 31.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.513 1.133 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 10.9 t30 -120.21 126.95 51.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 109.299 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 4.3 tp -144.49 120.68 4.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.499 1.124 . . . . 0.0 109.29 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.518 ' O ' HG13 ' A' ' 7' ' ' VAL . 8.6 p -138.91 113.13 7.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.427 1.079 . . . . 0.0 109.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -132.08 117.73 34.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.547 1.154 . . . . 0.0 109.283 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.17 126.56 54.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 109.263 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.455 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 62.41 49.88 69.94 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.493 1.12 . . . . 0.0 111.055 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.455 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.3 OUTLIER 34.09 60.0 0.57 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.42 0.718 . . . . 0.0 110.261 -179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.48 128.35 49.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.616 1.197 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -149.52 153.04 36.58 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.495 1.122 . . . . 0.0 109.269 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.65 44.86 0.44 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.555 1.159 . . . . 0.0 110.99 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -144.06 -179.98 6.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.429 0.723 . . . . 0.0 110.064 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.438 ' C ' ' N ' ' A' ' 18' ' ' LYS . 4.6 tttp -70.18 -6.87 37.41 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.559 1.162 . . . . 0.0 109.244 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.421 ' HA ' ' O ' ' A' ' 37' ' ' GLU . 6.7 m -40.79 -28.32 0.07 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 110.073 179.94 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.438 ' N ' ' C ' ' A' ' 16' ' ' LYS . 41.3 mttt -50.69 -23.45 2.66 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 109.348 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -79.11 -167.96 34.37 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.038 179.916 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.727 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -96.52 170.7 9.03 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.304 -0.999 . . . . 0.0 108.304 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.89 -33.58 75.6 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.654 HD12 ' HB2' ' A' ' 46' ' ' CYS . 10.0 mt -81.71 -59.75 2.49 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -149.15 175.38 11.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.531 1.144 . . . . 0.0 108.331 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -98.94 118.98 6.34 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.954 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.83 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 0.755 . . . . 0.0 109.335 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 90.4 m -116.93 162.87 17.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.505 1.128 . . . . 0.0 110.386 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -139.21 126.67 21.64 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.443 ' O ' HD21 ' A' ' 39' ' ' LEU . . . -164.42 143.63 8.71 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.519 1.137 . . . . 0.0 111.023 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -89.75 -15.0 33.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 0.761 . . . . 0.0 109.371 179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.406 ' O ' ' CG ' ' A' ' 30' ' ' TYR . 10.9 t80 -79.82 -0.11 33.25 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 0.0 110.943 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.434 ' HB2' HD21 ' A' ' 39' ' ' LEU . 1.9 m80 -92.1 176.19 6.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 0.0 109.561 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.654 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -106.59 132.14 52.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.324 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.481 ' HB2' HH21 ' A' ' 63' ' ' ARG . 0.7 OUTLIER -104.03 150.83 23.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.488 1.118 . . . . 0.0 109.323 -179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.584 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 10.0 m-85 -122.29 171.99 8.63 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.546 1.153 . . . . 0.0 110.968 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 1.029 HD13 ' N ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -51.32 -22.11 2.63 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 109.337 179.959 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 1.029 ' N ' HD13 ' A' ' 35' ' ' LEU . . . -82.34 13.03 42.27 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.493 1.121 . . . . 0.0 111.031 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.421 ' O ' ' HA ' ' A' ' 17' ' ' SER . 7.2 pt-20 39.49 51.51 2.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 0.772 . . . . 0.0 110.32 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.414 ' CG ' ' O ' ' A' ' 36' ' ' GLY . 41.7 m-20 -139.43 170.41 15.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 109.333 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.443 HD21 ' O ' ' A' ' 28' ' ' GLY . 0.6 OUTLIER -115.48 117.94 31.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 1.083 . . . . 0.0 109.236 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.712 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.04 20.67 18.44 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 111.038 179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -109.67 -0.13 18.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.464 1.102 . . . . 0.0 110.996 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -96.93 -55.67 2.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.427 1.08 . . . . 0.0 108.253 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.509 ' O ' HD12 ' A' ' 45' ' ' ILE . 4.2 p -110.02 -51.94 2.82 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.282 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.438 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 57.79 15.85 3.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.438 1.086 . . . . 0.0 109.263 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.537 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.1 mp -103.51 -62.22 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.313 179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.654 ' HB2' HD12 ' A' ' 22' ' ' LEU . 13.8 p -91.46 -10.83 39.45 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.458 1.099 . . . . 0.0 108.344 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.727 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.01 164.88 11.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.355 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.712 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.78 65.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 -179.913 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.4 134.23 34.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -77.38 1.07 20.11 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.445 1.091 . . . . 0.0 111.004 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 17.0 ptm -54.32 -23.78 16.6 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 110.979 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.658 ' ND2' HD11 ' A' ' 35' ' ' LEU . 4.3 m-80 -92.38 -176.61 4.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.454 1.096 . . . . 0.0 109.261 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.408 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.33 166.55 16.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.5 tmm? -65.0 -48.62 73.3 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.457 1.098 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -48.16 -38.17 17.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.619 ' HB3' HD12 ' A' ' 35' ' ' LEU . 5.4 mm-40 -45.16 -53.88 7.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.562 1.164 . . . . 0.0 110.304 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.584 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -35.03 79.87 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.292 -179.929 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -62.21 -35.68 79.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.563 1.165 . . . . 0.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.46 ' HB3' ' O ' ' A' ' 56' ' ' GLU . 41.3 tptt -45.99 -38.48 7.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 1.147 . . . . 0.0 109.328 -179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.654 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -59.06 -54.17 50.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 109.569 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.2 m -61.89 -34.99 77.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.403 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.475 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -63.37 -55.07 27.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.429 1.08 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.481 HH21 ' HB2' ' A' ' 33' ' ' ASP . 0.4 OUTLIER -77.56 9.39 3.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.314 -179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 4.4 t60 -78.59 -55.24 5.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 0.0 109.597 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.4 p30 -114.67 -54.15 2.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.446 1.091 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.431 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.8 m -94.92 -160.47 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -135.08 130.04 34.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 0.0 109.317 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.475 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 2.5 tm-20 -144.98 140.05 27.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.15 . . . . 0.0 110.317 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.855 ' O ' HD22 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.04 130.07 35.06 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 1.117 . . . . 0.0 109.277 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 6.5 t-80 -144.96 140.01 27.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.632 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.453 HG23 ' O ' ' A' ' 4' ' ' VAL . 59.3 mt -135.1 129.99 51.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 109.329 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.706 ' O ' HG12 ' A' ' 4' ' ' VAL . 0.9 OUTLIER -145.02 139.82 27.72 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.543 1.152 . . . . 0.0 109.335 179.972 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.0 129.93 5.29 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -144.92 140.03 28.0 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.54 0.788 . . . . 0.0 109.297 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.9 m-85 -61.76 -14.26 30.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.998 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 37.3 mm-40 -97.04 -14.65 21.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.572 HD23 ' O ' ' A' ' 77' ' ' LEU . 5.0 tt -46.16 -45.87 16.96 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.34 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . 0.461 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 138.1 -9.65 3.58 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.483 1.114 . . . . 0.0 111.051 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . 0.461 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 12.6 mmt180 81.35 52.74 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 0.766 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 11.0 t30 -114.99 120.01 38.42 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.466 1.104 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.593 ' O ' HD23 ' A' ' 82' ' ' LEU . 1.2 t -115.08 109.96 30.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.531 1.145 . . . . 0.0 109.333 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.593 HD23 ' O ' ' A' ' 81' ' ' VAL . 51.0 mt -125.01 120.01 30.32 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.519 1.137 . . . . 0.0 109.245 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 6.5 tt -115.01 110.18 19.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.495 ' O ' HG12 ' A' ' 7' ' ' VAL . 20.6 tptm -124.93 119.92 30.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 109.263 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 2.1 p30 -115.11 119.38 36.23 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.434 1.084 . . . . 0.0 109.264 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.02 119.61 4.7 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.525 1.14 . . . . 0.0 111.025 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -121.22 113.55 20.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.477 0.751 . . . . 0.0 110.348 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.24 139.55 22.32 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 109.329 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.663 ' C ' HD22 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -139.05 120.39 14.87 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.134 . . . . 0.0 110.329 179.925 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.663 HD22 ' C ' ' A' ' 89' ' ' ARG . 3.3 mm? -131.92 169.56 16.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.545 1.153 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -69.68 -24.56 63.61 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -72.78 -19.72 61.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 1.157 . . . . 0.0 111.006 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 87.1 m-85 -114.59 144.13 43.88 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.572 1.17 . . . . 0.0 111.026 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.461 ' O ' ' CE1' ' A' ' 96' ' ' PHE . 15.6 m -103.18 -34.16 3.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.294 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.545 ' O ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.05 -26.03 22.77 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.988 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.545 ' CG ' ' O ' ' A' ' 95' ' ' LYS . 15.1 p90 40.37 62.18 1.39 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 111.005 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 68.38 172.47 7.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -40.8 0.77 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.553 1.817 . . . . 0.0 110.943 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 127.2 -84.18 0.34 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.519 1.137 . . . . 0.0 110.964 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -119.56 173.15 7.17 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 0.745 . . . . 0.0 109.306 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 94.0 t -61.4 -48.77 87.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.578 1.174 . . . . 0.0 109.332 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 14.1 pt -46.02 -35.09 2.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 109.221 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 50.8 mmtt -64.88 -54.99 22.15 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.495 1.122 . . . . 0.0 109.308 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -35.14 2.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.473 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.2 OUTLIER -47.31 -38.45 12.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.484 1.115 . . . . 0.0 110.948 -179.948 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.412 ' C ' ' N ' ' A' ' 108' ' ' THR . 0.0 OUTLIER -39.78 -31.29 0.1 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 109.29 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.795 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -42.65 -28.46 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.412 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.0 OUTLIER -136.51 -57.26 0.74 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.453 1.096 . . . . 0.0 110.379 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.473 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.448 0.166 . . . . 0.0 111.048 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 33.1 p -140.44 131.26 25.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.453 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 1.5 pm0 -145.0 131.95 20.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 110.319 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.68 HG12 ' O ' ' A' ' 72' ' ' ASP . 8.1 p -115.75 126.06 73.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.592 1.182 . . . . 0.0 109.294 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.825 HD21 HD12 ' A' ' 83' ' ' LEU . 6.0 p-10 -140.2 138.32 35.04 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.475 1.11 . . . . 0.0 109.351 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.595 ' HB ' HD23 ' A' ' 35' ' ' LEU . 4.2 tp -137.66 135.08 46.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 4.8 p -143.83 119.73 4.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.3 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 69.6 t -136.98 110.09 8.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -116.5 111.49 20.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.28 -179.916 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.18 8.25 33.94 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.542 1.151 . . . . 0.0 110.992 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 35.3 ttt-85 49.92 59.11 4.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 0.763 . . . . 0.0 110.33 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 8.3 pt-20 -109.49 154.99 21.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.455 1.097 . . . . 0.0 110.301 -179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -145.08 155.38 43.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.417 1.073 . . . . 0.0 109.324 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.03 61.75 0.03 OUTLIER Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 52.9 p -147.86 -179.92 7.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.432 0.725 . . . . 0.0 110.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -83.49 16.01 2.8 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.435 1.084 . . . . 0.0 109.332 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.1 p -82.24 12.18 4.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.987 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -83.62 -27.88 28.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.386 1.054 . . . . 0.0 109.29 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.438 ' O ' ' O ' ' A' ' 39' ' ' LEU . . . -77.8 -148.83 3.58 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.471 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 1.3 m -88.52 172.09 9.59 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 108.303 -0.999 . . . . 0.0 108.303 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -75.6 -31.62 59.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.459 HD13 ' HA ' ' A' ' 22' ' ' LEU . 2.0 mm? -84.72 -59.75 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 109.286 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.6 p -115.4 172.8 6.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 108.347 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -140.64 78.71 0.29 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.44 1.088 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -43.12 4.04 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.582 0.813 . . . . 0.0 109.297 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.635 HG22 ' H ' ' A' ' 27' ' ' TRP . 30.5 m -90.11 178.69 6.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.455 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.635 ' H ' HG22 ' A' ' 26' ' ' THR . 7.0 p-90 -145.0 165.63 27.63 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.523 1.139 . . . . 0.0 108.026 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 167.94 83.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.506 1.129 . . . . 0.0 110.981 179.906 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 9.9 p30 -77.05 -3.23 38.08 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.495 0.762 . . . . 0.0 109.368 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 94.8 m-85 -58.98 -25.28 63.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.71 ' CG ' ' CG ' ' A' ' 41' ' ' PHE . 0.1 OUTLIER -110.34 -179.86 3.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 109.601 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -103.27 170.3 8.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 109.307 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 44.0 p-10 -117.29 159.71 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.335 -179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.446 ' O ' ' N ' ' A' ' 37' ' ' GLU . 22.8 m-85 -90.9 177.02 6.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 110.971 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.595 HD23 ' HB ' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -51.36 -23.36 3.64 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 109.217 -179.945 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -86.14 14.73 52.65 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.434 1.084 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.537 ' OE1' HD12 ' A' ' 82' ' ' LEU . 10.4 pt-20 40.04 66.27 0.62 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 0.776 . . . . 0.0 110.304 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -144.71 145.6 31.79 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 0.0 109.227 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.44 HD11 ' HB3' ' A' ' 41' ' ' PHE . 1.4 tm? -105.91 121.22 43.63 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.481 1.113 . . . . 0.0 109.326 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.756 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 14.7 p90 -104.6 -15.72 15.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.527 1.142 . . . . 0.0 111.024 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.71 ' CG ' ' CG ' ' A' ' 31' ' ' HIS . 52.7 t80 -59.6 -14.38 13.23 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.476 1.11 . . . . 0.0 110.973 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -68.05 -59.67 3.08 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.109 . . . . 0.0 108.328 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.449 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 92.5 m -110.14 -60.1 1.84 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 108.307 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.515 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 76.37 14.95 2.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.446 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.7 mp -103.68 -62.41 2.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.453 1.096 . . . . 0.0 109.302 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.446 ' N ' HG22 ' A' ' 45' ' ' ILE . 28.1 p -94.83 -10.59 30.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 108.354 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.471 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.99 169.27 9.31 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.333 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.756 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 68.63 64.19 0.33 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.424 1.077 . . . . 0.0 109.324 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -84.02 145.24 28.61 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.535 1.147 . . . . 0.0 110.307 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -77.46 -13.86 59.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 111.026 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -49.33 -21.27 0.82 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.093 . . . . 0.0 110.984 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.414 ' HB3' ' CD ' ' A' ' 56' ' ' GLU . 5.7 m120 -87.29 173.66 9.05 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 2.4 ttm -85.03 158.45 20.45 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.437 1.086 . . . . 0.0 110.926 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.421 ' HG3' ' N ' ' A' ' 55' ' ' ASP . 5.1 ptt? -64.65 -42.55 95.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 111.017 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.421 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.0 OUTLIER -45.29 -35.31 3.37 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.567 1.167 . . . . 0.0 109.368 179.945 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.453 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 6.3 mt-10 -45.36 -46.88 13.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 110.255 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.438 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -65.0 -44.99 87.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.11 . . . . 0.0 109.251 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -47.42 -41.13 19.53 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.516 1.135 . . . . 0.0 111.011 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.505 ' HE3' HG21 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.27 -45.28 11.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.371 1.045 . . . . 0.0 109.275 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.465 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 8.2 t60 -54.62 -54.71 37.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 109.633 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.412 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 24.2 m -64.78 -35.4 80.96 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.438 1.086 . . . . 0.0 110.35 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.761 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -61.65 -53.5 55.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 2.0 ptm180 -74.88 10.25 1.52 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.518 1.136 . . . . 0.0 110.315 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.436 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.0 t60 -74.91 -61.44 1.88 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 0.0 109.577 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -113.69 -53.94 2.64 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 0.0 109.337 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.743 HG13 ' N ' ' A' ' 67' ' ' ASP . 0.4 OUTLIER -95.27 -161.49 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 179.947 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.743 ' N ' HG13 ' A' ' 66' ' ' VAL . 3.1 p-10 -136.57 137.47 40.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.316 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.761 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 52.5 mm-40 -144.83 139.99 28.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 110.362 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.823 ' O ' HD13 ' A' ' 107' ' ' ILE . 2.1 pt? -134.93 129.95 35.1 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 109.321 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -145.0 140.08 27.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.545 1.153 . . . . 0.0 109.608 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.724 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -135.17 130.38 51.36 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.526 1.141 . . . . 0.0 109.244 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.68 ' O ' HG12 ' A' ' 4' ' ' VAL . 13.7 m-20 -144.86 139.94 28.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.303 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 132.36 6.23 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.519 1.137 . . . . 0.0 110.985 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.44 ' HB2' HD13 ' A' ' 77' ' ' LEU . 1.7 t30 -143.58 137.96 28.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 0.743 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 1.9 p90 -61.4 -12.42 14.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.133 . . . . 0.0 110.949 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -107.09 -8.34 16.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.298 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.44 HD13 ' HB2' ' A' ' 74' ' ' ASN . 3.1 tp -54.42 -43.39 71.49 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.482 1.114 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . 0.524 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 148.79 -19.16 1.26 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.497 1.123 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . 0.524 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 2.4 ttt-85 86.56 52.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.478 0.752 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -120.48 119.98 34.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.277 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.453 ' HA ' ' O ' ' A' ' 3' ' ' GLU . 2.4 p -115.03 110.01 30.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.25 -179.901 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.537 HD12 ' OE1' ' A' ' 37' ' ' GLU . 4.5 mm? -119.19 119.99 35.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.825 HD12 HD21 ' A' ' 5' ' ' ASN . 62.6 tp -115.05 110.12 19.09 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 0.0 109.219 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -124.28 119.98 30.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.5 1.125 . . . . 0.0 109.28 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.503 ' OD1' ' CG1' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -114.98 110.0 18.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 109.302 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -119.38 119.62 4.35 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.484 1.115 . . . . 0.0 110.949 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -116.78 116.87 28.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 0.766 . . . . 0.0 110.327 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -150.71 117.62 5.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.102 . . . . 0.0 109.238 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -139.29 134.78 33.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 0.0 110.322 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 1.9 mt -119.25 158.62 25.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 109.244 -179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.38 -8.54 54.45 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.454 1.096 . . . . 0.0 110.355 179.914 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -80.56 4.52 18.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.123 . . . . 0.0 111.055 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 1.6 m-30 -110.67 142.84 42.02 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.489 1.118 . . . . 0.0 111.038 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 80.6 t -93.33 -30.64 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.468 1.105 . . . . 0.0 109.273 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.33 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 109.336 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER 58.87 56.54 4.03 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 110.965 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -135.03 117.24 1.7 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.588 1.18 . . . . 0.0 111.053 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 160.11 40.66 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 111.017 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -125.9 95.99 0.47 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -91.65 175.09 7.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 0.758 . . . . 0.0 109.297 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.503 ' CG1' ' OD1' ' A' ' 85' ' ' ASN . 10.3 m -53.66 -41.17 45.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 109.337 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.494 ' CG2' ' N ' ' A' ' 103' ' ' LYS . 1.2 tp -64.69 -51.72 63.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 109.285 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.494 ' N ' ' CG2' ' A' ' 102' ' ' ILE . 0.4 OUTLIER -60.35 -45.94 91.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.862 ' O ' HG22 ' A' ' 107' ' ' ILE . 14.2 tt0 -51.51 -37.07 47.48 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 0.0 110.321 179.911 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.539 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -65.0 -35.04 79.92 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.511 1.132 . . . . 0.0 110.956 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.444 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.7 OUTLIER -36.85 -35.26 0.09 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.862 HG22 ' O ' ' A' ' 104' ' ' GLU . 1.1 tp -39.7 -34.41 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 76.8 p -136.07 -45.25 0.64 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.4 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.539 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.0 mtp . . . . . 0 N--CA 1.452 -0.345 0 CA-C-O 120.514 0.197 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.403 ' O ' ' CA ' ' A' ' 73' ' ' GLY . 0.0 OUTLIER -127.31 116.56 20.72 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 109.938 -179.948 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.488 ' O ' HG23 ' A' ' 81' ' ' VAL . 4.1 pt-20 -144.87 127.65 16.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 110.32 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.9 p -114.96 123.02 70.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.85 ' OD1' HD13 ' A' ' 71' ' ' ILE . 1.8 m-80 -129.22 119.35 23.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.482 1.113 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.674 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -133.78 136.77 53.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.447 ' O ' HG13 ' A' ' 7' ' ' VAL . 9.0 p -143.69 118.51 4.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.637 ' CG2' ' HZ1' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -129.74 123.04 56.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.446 1.091 . . . . 0.0 109.284 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -136.87 118.6 15.04 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.105 . . . . 0.0 109.334 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.432 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 100.43 22.1 11.99 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.533 1.145 . . . . 0.0 110.989 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.432 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.2 OUTLIER 35.87 59.43 0.87 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 0.74 . . . . 0.0 110.285 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.672 ' N ' HH21 ' A' ' 63' ' ' ARG . 0.0 OUTLIER -123.86 154.37 39.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.283 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB2' ' CE ' ' A' ' 18' ' ' LYS . . . -111.04 145.21 38.9 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.394 1.059 . . . . 0.0 109.28 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.13 24.13 0.46 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.464 1.102 . . . . 0.0 110.959 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.9 t -151.07 161.88 41.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.474 0.749 . . . . 0.0 110.004 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 ptpt -71.88 -4.22 26.87 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.496 1.122 . . . . 0.0 109.306 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 95.1 p -47.06 -34.63 6.0 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.476 1.11 . . . . 0.0 110.011 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.584 ' CE ' ' HB2' ' A' ' 13' ' ' ALA . 4.1 mmtt -53.93 -23.8 14.18 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 1.134 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.613 ' HA2' HG22 ' A' ' 26' ' ' THR . . . -68.28 -116.49 0.02 OUTLIER Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.484 1.115 . . . . 0.0 110.968 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.8 m -135.35 162.57 32.23 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -57.54 -57.19 13.78 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.504 1.127 . . . . 0.0 109.332 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.435 HD22 ' HA ' ' A' ' 22' ' ' LEU . 0.1 OUTLIER -54.76 -59.76 4.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 109.394 179.959 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.4 OUTLIER -142.58 170.34 15.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.551 1.157 . . . . 0.0 108.296 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -143.8 96.11 0.19 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.514 1.134 . . . . 0.0 111.042 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.87 -6.19 15.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.534 0.785 . . . . 0.0 109.354 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.687 HG21 ' SG ' ' A' ' 42' ' ' CYS . 9.2 t -105.94 -179.98 4.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.385 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -151.22 154.17 36.33 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.44 ' O ' ' NZ ' ' A' ' 18' ' ' LYS . . . 173.4 124.69 0.8 Allowed Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.555 1.159 . . . . 0.0 110.964 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HA ' ' NZ ' ' A' ' 18' ' ' LYS . 18.4 t0 -94.99 -7.78 38.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.587 0.816 . . . . 0.0 109.366 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 72.6 m-85 -79.31 0.03 30.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 111.007 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.567 ' CB ' HD11 ' A' ' 39' ' ' LEU . 3.0 m-70 -108.85 170.72 7.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 109.604 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -123.67 127.32 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.143 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.413 ' OD1' ' N ' ' A' ' 33' ' ' ASP . 0.0 OUTLIER -99.43 165.23 11.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.523 1.14 . . . . 0.0 109.316 179.914 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.481 ' HB3' ' CA ' ' A' ' 56' ' ' GLU . 2.5 m-85 -124.44 179.43 4.93 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.755 HD23 ' HD3' ' A' ' 59' ' ' LYS . 0.2 OUTLIER -56.1 -17.05 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.043 . . . . 0.0 109.355 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -76.12 4.67 46.2 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.486 1.116 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 7.6 tt0 44.76 53.76 7.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.548 0.793 . . . . 0.0 110.293 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -150.03 173.91 13.32 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.654 HD13 ' H ' ' A' ' 41' ' ' PHE . 0.7 OUTLIER -137.84 118.81 14.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.53 1.144 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.728 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.3 OUTLIER -104.48 19.97 19.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.542 1.151 . . . . 0.0 110.984 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.654 ' H ' HD13 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -108.39 -0.19 20.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.502 1.126 . . . . 0.0 111.027 179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.687 ' SG ' HG21 ' A' ' 26' ' ' THR . 0.0 OUTLIER -103.05 -59.92 1.63 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.52 1.137 . . . . 0.0 108.271 179.964 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.412 ' C ' ' CG ' ' A' ' 44' ' ' ASP . 1.2 m -105.81 -53.58 2.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 108.323 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.412 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 62.53 15.03 7.53 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.312 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 11.1 mm -104.02 -61.27 2.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.47 1.107 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 20.3 p -90.68 -10.7 42.17 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.501 1.125 . . . . 0.0 108.321 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.613 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.1 169.76 8.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.454 1.096 . . . . 0.0 109.287 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.728 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 77.75 64.97 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 21.3 mm-40 -84.03 140.78 31.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 110.254 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -78.09 -8.2 57.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.597 1.185 . . . . 0.0 110.984 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER -71.12 -5.58 32.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.959 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.7 m120 -100.45 170.77 8.17 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.535 1.147 . . . . 0.0 109.35 179.932 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.492 ' O ' ' HB2' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.08 160.01 20.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.419 1.074 . . . . 0.0 111.017 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -35.16 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.537 1.148 . . . . 0.0 111.018 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 -44.98 -35.76 3.06 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.492 ' HB2' ' O ' ' A' ' 53' ' ' MET . 1.3 mp0 -44.94 -54.88 6.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.925 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.24 -52.65 57.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -45.41 -47.31 13.67 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.401 1.063 . . . . 0.0 110.936 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.755 ' HD3' HD23 ' A' ' 35' ' ' LEU . 0.2 OUTLIER -45.25 -48.27 12.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.478 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -47.49 -55.07 9.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.503 1.127 . . . . 0.0 109.586 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.478 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.7 m -54.59 -35.37 63.27 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 110.46 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.537 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -75.38 -47.45 27.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.506 1.129 . . . . 0.0 109.327 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.672 HH21 ' N ' ' A' ' 12' ' ' GLU . 7.0 ttt180 -73.41 8.24 1.87 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.133 . . . . 0.0 110.31 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.441 ' H ' ' C ' ' A' ' 62' ' ' ALA . 2.4 t60 -80.02 -54.41 5.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 109.581 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.658 ' OD1' HG13 ' A' ' 66' ' ' VAL . 1.3 p30 -115.02 -53.94 2.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.658 HG13 ' OD1' ' A' ' 65' ' ' ASN . 20.6 m -94.93 -158.88 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 3.2 p-10 -135.14 139.94 45.03 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.771 ' C ' HD13 ' A' ' 69' ' ' LEU . 13.9 mt-10 -138.83 140.01 38.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.353 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.808 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.05 130.01 34.95 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.55 1.156 . . . . 0.0 109.272 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' A' ' 69' ' ' LEU . 33.0 m170 -144.95 140.03 27.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.424 1.077 . . . . 0.0 109.591 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.85 HD13 ' OD1' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -134.98 129.97 51.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.721 ' N ' HD12 ' A' ' 71' ' ' ILE . 6.0 t70 -144.99 139.97 27.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.487 1.117 . . . . 0.0 109.272 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . 0.403 ' CA ' ' O ' ' A' ' 2' ' ' SER . . . -134.97 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 3.8 m120 -145.01 139.85 27.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.638 0.846 . . . . 0.0 109.241 -179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 29.3 m-85 -73.09 -3.0 23.62 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 0.0 111.013 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -109.64 -15.03 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.371 1.045 . . . . 0.0 110.272 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 3.5 tp -45.02 -64.86 0.62 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 150.62 34.03 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.532 1.145 . . . . 0.0 110.973 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 47.83 53.03 11.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.498 0.763 . . . . 0.0 110.371 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -115.56 113.63 23.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.542 1.151 . . . . 0.0 109.294 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.587 ' C ' HD22 ' A' ' 82' ' ' LEU . 2.7 p -124.92 111.16 26.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 0.0 109.348 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.736 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.4 OUTLIER -125.02 119.86 29.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.311 -179.946 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 22.1 tp -115.49 112.03 21.64 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.509 1.131 . . . . 0.0 109.255 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.449 ' CB ' HG13 ' A' ' 6' ' ' ILE . 0.9 OUTLIER -124.56 120.02 30.76 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.43 1.081 . . . . 0.0 109.305 179.94 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 5.2 p30 -115.05 120.0 38.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 109.248 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.9 119.56 4.69 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.52 1.138 . . . . 0.0 111.042 179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.491 ' CG ' ' O ' ' A' ' 99' ' ' GLY . 7.3 mt-10 -121.89 119.96 33.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.399 0.705 . . . . 0.0 110.306 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -120.11 116.32 25.44 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 0.0 109.306 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.54 ' NH2' ' CD1' ' A' ' 93' ' ' TYR . 3.0 mmp_? -135.96 141.81 44.5 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 110.246 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.4 mt -143.01 159.47 42.18 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.408 1.068 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -49.84 -25.02 2.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.32 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -66.72 -29.18 69.11 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 110.982 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.54 ' CD1' ' NH2' ' A' ' 89' ' ' ARG . 2.1 m-85 -84.81 126.85 33.8 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.476 1.11 . . . . 0.0 110.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.563 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 30.9 m -103.89 -1.24 9.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 179.939 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.559 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -83.96 -25.5 30.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 109.353 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.563 ' CE2' ' O ' ' A' ' 94' ' ' VAL . 14.1 p90 40.3 46.25 1.94 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 1.117 . . . . 0.0 111.03 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . 0.444 ' O ' ' NH1' ' A' ' 89' ' ' ARG . . . -108.33 102.72 1.76 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.454 1.096 . . . . 0.0 111.038 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 104.08 1.84 Allowed 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.531 1.806 . . . . 0.0 111.008 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . 0.491 ' O ' ' CG ' ' A' ' 87' ' ' GLU . . . -43.86 100.1 0.02 OUTLIER Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.461 1.1 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.75 167.62 11.0 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.456 0.739 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.48 ' O ' ' HB3' ' A' ' 104' ' ' GLU . 16.2 m -45.28 -36.87 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 1.7 mm -47.19 -39.47 5.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.324 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -54.03 -38.06 64.77 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.153 . . . . 0.0 109.317 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.48 ' HB3' ' O ' ' A' ' 101' ' ' VAL . 0.7 OUTLIER -63.2 -49.76 72.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.621 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -45.42 -35.0 3.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 0.0 111.002 -179.963 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.536 ' O ' ' C ' ' A' ' 107' ' ' ILE . 5.9 mttt -57.35 -14.99 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.464 1.102 . . . . 0.0 109.26 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.672 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -30.12 -39.75 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.128 . . . . 0.0 109.291 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.533 ' N ' ' O ' ' A' ' 106' ' ' LYS . 13.6 t -175.86 -35.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.564 1.165 . . . . 0.0 110.399 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.566 1.166 . . . . 0.0 109.296 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.565 0.221 . . . . 0.0 111.05 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.9 m -115.72 127.41 55.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.026 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.81 ' HG2' HG23 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -144.96 131.08 19.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 110.33 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.632 HG22 ' HB2' ' A' ' 82' ' ' LEU . 0.8 OUTLIER -128.8 114.45 33.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 2.9 p30 -143.05 123.18 13.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.615 ' CG1' HD23 ' A' ' 35' ' ' LEU . 0.6 OUTLIER -145.08 123.97 5.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 1.032 HG23 HD22 ' A' ' 69' ' ' LEU . 9.8 p -115.34 133.05 62.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.339 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.835 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 58.5 t -123.93 111.02 27.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 10.2 m-80 -114.96 110.14 19.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.498 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 86.92 53.6 2.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.446 1.091 . . . . 0.0 111.042 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.498 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 29.91 52.89 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.519 0.776 . . . . 0.0 110.328 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 43.1 mm-40 -84.01 124.67 31.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.493 1.121 . . . . 0.0 110.37 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -144.48 138.48 27.65 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.487 1.117 . . . . 0.0 109.277 -179.893 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -171.64 35.05 0.15 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.565 1.166 . . . . 0.0 111.019 179.943 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.2 p -124.89 179.89 4.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 0.757 . . . . 0.0 110.008 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -75.23 -2.7 29.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.1 p -47.65 -29.82 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.998 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.584 ' HD3' ' CD1' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -56.86 -17.46 9.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.31 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.409 ' HA3' ' HA2' ' A' ' 24' ' ' GLY . . . -101.13 -164.28 27.66 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.46 1.1 . . . . 0.0 111.024 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.552 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 3.2 m -90.86 171.44 9.31 Favored 'General case' 0 C--N 1.324 -0.521 0 N-CA-C 108.361 -0.978 . . . . 0.0 108.361 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.576 ' HB2' ' OD1' ' A' ' 38' ' ' ASP . . . -68.28 -43.81 76.9 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.456 1.097 . . . . 0.0 109.27 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 4.9 mp -69.91 -59.89 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.335 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 74.0 m -134.82 157.24 47.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 108.241 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.409 ' HA2' ' HA3' ' A' ' 19' ' ' GLY . . . -129.37 84.43 0.32 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.459 1.099 . . . . 0.0 110.965 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.99 -21.46 12.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 0.766 . . . . 0.0 109.297 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.446 HG22 ' N ' ' A' ' 27' ' ' TRP . 88.0 m -92.74 169.05 10.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 110.374 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.584 ' CD1' ' HD3' ' A' ' 18' ' ' LYS . 0.1 OUTLIER -146.18 113.75 6.36 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.505 1.128 . . . . 0.0 107.958 -179.984 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.402 ' HA3' ' ND1' ' A' ' 31' ' ' HIS . . . -130.69 123.18 3.8 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.506 1.129 . . . . 0.0 111.045 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 13.5 p-10 -97.99 -35.36 10.47 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 0.0 109.259 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -74.05 -1.06 18.43 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.489 1.118 . . . . 0.0 110.98 -179.921 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.503 ' HB2' HD21 ' A' ' 39' ' ' LEU . 27.6 m170 -90.01 172.34 8.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 109.587 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.586 ' HA ' ' CE1' ' A' ' 60' ' ' HIS . . . -95.67 150.24 20.58 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.473 ' H ' ' CD2' ' A' ' 60' ' ' HIS . 0.7 OUTLIER -102.15 162.28 13.03 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.49 1.119 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.871 ' CE1' ' HB2' ' A' ' 57' ' ' ALA . 1.1 t80 -123.37 147.52 46.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.985 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.615 HD23 ' CG1' ' A' ' 6' ' ' ILE . 0.2 OUTLIER -50.23 -24.42 2.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.464 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.75 36.52 3.44 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.464 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.8 pm0 33.23 57.3 0.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 0.757 . . . . 0.0 110.274 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.576 ' OD1' ' HB2' ' A' ' 21' ' ' ALA . 11.4 t70 -149.99 158.5 44.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 0.0 109.337 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.503 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.0 OUTLIER -109.37 117.9 35.26 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.74 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -104.92 3.96 31.38 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 111.04 179.977 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.505 ' CD2' ' CE2' ' A' ' 40' ' ' PHE . 0.3 OUTLIER -109.86 -0.17 18.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.418 1.074 . . . . 0.0 111.032 -179.965 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.5 p -78.97 -58.33 3.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 108.297 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.447 ' O ' HD12 ' A' ' 45' ' ' ILE . 30.3 p -110.12 -45.33 3.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.082 . . . . 0.0 108.282 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.423 ' N ' ' SG ' ' A' ' 43' ' ' CYS . 22.8 t70 59.35 15.32 4.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.589 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.98 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.543 1.152 . . . . 0.0 109.283 -179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.589 ' N ' HG22 ' A' ' 45' ' ' ILE . 22.6 p -97.91 -10.2 24.99 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 1.119 . . . . 0.0 108.31 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.645 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 170.03 8.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.74 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 80.01 64.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.342 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 -84.08 150.64 25.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.388 1.055 . . . . 0.0 110.332 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.2 0.8 15.18 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.972 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 7.3 mtp -52.15 -34.86 46.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.415 1.072 . . . . 0.0 111.026 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.429 ' ND2' ' HG3' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -106.81 -177.66 3.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.282 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.467 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 3.6 ttm -100.67 170.03 8.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 111.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.0 mpp? -65.01 -43.37 92.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 111.028 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.555 ' HA ' ' CD2' ' A' ' 58' ' ' PHE . 9.9 m-20 -45.15 -40.2 6.84 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.526 1.141 . . . . 0.0 109.269 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.506 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 0.9 OUTLIER -45.0 -51.01 10.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.093 . . . . 0.0 110.339 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.871 ' HB2' ' CE1' ' A' ' 34' ' ' PHE . . . -64.99 -51.02 64.04 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.555 ' CD2' ' HA ' ' A' ' 55' ' ' ASP . 10.8 m-30 -45.11 -39.26 5.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.131 . . . . 0.0 110.972 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.589 ' HZ1' HD11 ' A' ' 6' ' ' ILE . 5.2 tmtt? -45.0 -35.05 2.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 109.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.588 ' CE1' ' CD2' ' A' ' 64' ' ' HIS . 37.6 t-80 -64.91 -48.03 75.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.635 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.1 m -45.18 -36.47 3.84 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.442 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.706 ' HB3' ' HB3' ' A' ' 68' ' ' GLU . . . -84.27 -47.97 10.23 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.463 1.102 . . . . 0.0 109.267 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.835 ' CZ ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -65.66 -4.04 5.67 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.477 1.111 . . . . 0.0 110.356 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.588 ' CD2' ' CE1' ' A' ' 60' ' ' HIS . 0.1 OUTLIER -75.09 -55.27 5.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.659 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -115.11 -49.12 2.79 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 109.234 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.563 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.3 t -94.92 -153.01 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.154 . . . . 0.0 109.318 -179.944 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.563 ' H ' HG12 ' A' ' 66' ' ' VAL . 35.1 t70 -137.57 134.51 35.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.548 1.155 . . . . 0.0 109.311 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.706 ' HB3' ' HB3' ' A' ' 62' ' ' ALA . 0.7 OUTLIER -144.81 140.0 28.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 1.032 HD22 HG23 ' A' ' 7' ' ' VAL . 0.0 OUTLIER -134.97 130.0 35.08 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.509 1.13 . . . . 0.0 109.278 -179.94 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.407 ' ND1' HG12 ' A' ' 107' ' ' ILE . 3.6 t60 -140.83 140.0 34.58 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.54 1.15 . . . . 0.0 109.564 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.418 HD13 ' O ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -134.94 130.01 51.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.303 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 3.1 p-10 -145.01 139.98 27.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.01 5.31 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.46 1.1 . . . . 0.0 110.955 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 4.4 t-20 -145.02 132.66 20.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 0.778 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 2.8 p90 -69.2 -5.28 21.62 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -110.56 -11.06 14.5 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.521 1.138 . . . . 0.0 110.23 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 1.9 tp -50.0 -65.08 0.62 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 0.0 109.349 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 166.15 28.09 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.013 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 5.1 mmm-85 47.9 53.09 11.98 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.589 0.817 . . . . 0.0 110.302 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 6.8 m120 -116.82 119.08 34.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.305 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.81 HG23 ' HG2' ' A' ' 3' ' ' GLU . 11.3 p -118.26 110.06 29.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.791 HD22 ' C ' ' A' ' 81' ' ' VAL . 2.3 mm? -121.47 120.03 33.74 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.569 1.168 . . . . 0.0 109.253 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.79 109.93 18.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.548 1.155 . . . . 0.0 109.306 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 1.2 ttmm -124.96 120.03 30.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.409 ' O ' ' CG ' ' A' ' 85' ' ' ASN . 3.9 p30 -115.04 112.03 22.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.85 119.95 4.51 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.466 1.104 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -123.0 118.04 26.87 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 0.788 . . . . 0.0 110.275 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -136.41 116.35 13.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.59 1.181 . . . . 0.0 109.226 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.19 152.74 48.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 3.3 mp -135.83 157.25 47.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.301 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -59.95 -25.87 65.54 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.504 1.127 . . . . 0.0 110.32 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -65.79 -10.27 35.94 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.992 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -98.21 144.52 27.57 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.477 1.111 . . . . 0.0 110.967 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 7.7 p -104.68 -16.28 7.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.469 1.106 . . . . 0.0 109.211 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.523 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -96.63 -41.22 8.63 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.565 1.166 . . . . 0.0 109.289 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.4 p90 36.36 53.2 0.98 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.531 1.145 . . . . 0.0 110.961 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -92.23 112.31 4.19 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.485 1.115 . . . . 0.0 111.005 179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 108.3 2.68 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.503 1.791 . . . . 0.0 110.969 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -47.6 96.42 0.01 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.57 1.169 . . . . 0.0 111.008 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -86.66 153.5 21.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.437 0.728 . . . . 0.0 109.337 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 11.1 m -49.14 -38.48 11.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 0.0 109.29 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.401 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.8 OUTLIER -64.9 -52.06 58.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.572 1.17 . . . . 0.0 109.373 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.496 ' O ' ' CG ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -45.34 -51.37 11.22 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.537 1.148 . . . . 0.0 109.342 179.962 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 26.9 mt-10 -46.87 -52.62 13.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 0.0 110.294 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.404 ' C ' ' N ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -45.04 -35.1 2.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.128 . . . . 0.0 110.974 -179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.496 ' CG ' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -48.03 -24.04 0.97 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.517 1.136 . . . . 0.0 109.277 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 106' ' ' LYS . 9.1 tp -38.44 -38.03 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 109.355 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . . . . . . . . . 6.9 t -138.34 -45.89 0.51 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.45 1.094 . . . . 0.0 110.415 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 9.6 t0 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.463 1.102 . . . . 0.0 109.321 179.973 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 5.1 ttm . . . . . 0 N--CA 1.452 -0.352 0 CA-C-O 120.455 0.169 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 32.9 p -116.77 116.8 28.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.971 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -136.0 136.41 40.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.436 1.085 . . . . 0.0 110.314 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.585 HG23 HD23 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.04 121.41 67.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.521 1.138 . . . . 0.0 109.347 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.776 ' C ' HD12 ' A' ' 6' ' ' ILE . 11.4 p30 -144.23 125.61 14.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.569 1.168 . . . . 0.0 109.347 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.961 HD13 HD23 ' A' ' 35' ' ' LEU . 4.6 mp -141.21 118.1 7.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.1 . . . . 0.0 109.316 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 7.3 p -118.36 129.93 73.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 109.3 -179.929 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.446 HG23 ' HB3' ' A' ' 63' ' ' ARG . 1.5 m -136.46 110.28 9.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 8.9 m120 -123.38 114.56 20.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.506 1.129 . . . . 0.0 109.341 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 71.56 53.03 10.57 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 110.997 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.796 ' HA ' HH21 ' A' ' 63' ' ' ARG . 17.8 ttp-105 39.46 59.92 1.68 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 0.749 . . . . 0.0 110.33 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.46 ' OE2' ' N ' ' A' ' 87' ' ' GLU . 12.6 tt0 -84.02 128.59 34.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.128 . . . . 0.0 110.312 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -123.43 171.24 9.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.279 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.47 54.35 0.24 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.387 1.054 . . . . 0.0 111.013 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -154.15 179.93 8.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 0.784 . . . . 0.0 110.007 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 3.7 mtpt -82.49 11.6 5.47 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.693 ' O ' HD13 ' A' ' 39' ' ' LEU . 39.0 p -80.43 -11.41 59.69 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.483 1.114 . . . . 0.0 109.986 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.651 ' HZ2' ' HA ' ' A' ' 29' ' ' ASP . 8.5 mmmt -69.96 -49.83 47.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.145 . . . . 0.0 109.361 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.44 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -72.84 -152.97 1.96 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 88.0 m -94.88 170.55 9.35 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.322 -0.992 . . . . 0.0 108.322 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.434 ' CA ' ' HB3' ' A' ' 38' ' ' ASP . . . -67.93 -49.31 62.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 22' ' ' LEU . 0.3 OUTLIER -51.89 -59.53 4.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.534 1.146 . . . . 0.0 109.313 179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 31.7 p -141.07 138.79 33.84 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.511 1.132 . . . . 0.0 108.333 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -91.7 75.89 1.43 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.473 1.108 . . . . 0.0 110.953 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.92 -25.01 10.52 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.502 0.766 . . . . 0.0 109.246 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.44 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 40.9 m -90.0 166.54 13.39 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.486 1.116 . . . . 0.0 110.382 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.438 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -150.47 144.17 25.22 Favored 'General case' 0 C--N 1.325 -0.493 0 N-CA-C 107.983 -1.118 . . . . 0.0 107.983 179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.877 ' O ' HD21 ' A' ' 39' ' ' LEU . . . 178.32 94.67 0.09 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.611 1.195 . . . . 0.0 110.974 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.651 ' HA ' ' HZ2' ' A' ' 18' ' ' LYS . 6.6 p-10 -72.4 -27.29 62.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 0.767 . . . . 0.0 109.257 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 42.8 m-85 -58.97 -16.98 20.65 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.536 1.147 . . . . 0.0 110.974 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.476 ' HB3' ' CB ' ' A' ' 41' ' ' PHE . 0.8 OUTLIER -96.83 176.41 5.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 109.627 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.497 ' CB ' ' CE1' ' A' ' 60' ' ' HIS . . . -105.05 146.93 28.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.572 1.17 . . . . 0.0 109.303 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -101.45 140.5 35.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.315 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.668 ' CE1' ' CD1' ' A' ' 40' ' ' PHE . 5.8 m-85 -97.59 -179.95 4.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.442 1.089 . . . . 0.0 110.908 -179.912 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.961 HD23 HD13 ' A' ' 6' ' ' ILE . 8.1 mt -69.09 -10.72 59.0 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.543 1.152 . . . . 0.0 109.291 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -91.81 12.91 68.19 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.493 1.121 . . . . 0.0 110.996 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.4 ' CG ' ' HB3' ' A' ' 17' ' ' SER . 1.4 tt0 44.71 55.8 5.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.417 0.716 . . . . 0.0 110.335 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.434 ' HB3' ' CA ' ' A' ' 21' ' ' ALA . 2.6 p30 -149.65 173.83 13.24 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.527 1.142 . . . . 0.0 109.29 -179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.877 HD21 ' O ' ' A' ' 28' ' ' GLY . 1.1 mp -122.8 119.33 30.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.568 1.168 . . . . 0.0 109.256 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.668 ' CD1' ' CE1' ' A' ' 34' ' ' PHE . 0.5 OUTLIER -105.25 21.51 17.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.462 1.101 . . . . 0.0 110.987 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.476 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 25.6 t80 -109.79 0.06 18.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.0 p -107.33 -55.14 2.38 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 0.0 108.255 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.433 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -106.15 -58.81 1.87 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.527 1.142 . . . . 0.0 108.328 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.444 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 59.07 15.14 3.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.333 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 17.4 mt -103.89 -62.75 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 109.295 -179.939 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 40.4 t -90.42 -12.82 36.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 108.277 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.625 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.01 168.51 9.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.625 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.48 65.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.271 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -85.24 153.69 22.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 27.6 p90 -75.95 1.68 14.62 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.537 1.148 . . . . 0.0 110.989 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.1 mtm -72.05 -3.39 22.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.446 1.091 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.443 ' HB2' ' OE1' ' A' ' 56' ' ' GLU . 27.2 m120 -99.38 163.07 12.68 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.346 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.405 ' O ' ' CD ' ' A' ' 56' ' ' GLU . 2.4 tpp -100.86 157.69 16.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 110.97 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 38.9 mmt -51.49 -34.95 38.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 111.013 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.03 -34.91 2.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.15 . . . . 0.0 109.288 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.695 ' HG2' ' N ' ' A' ' 57' ' ' ALA . 0.2 OUTLIER -45.04 -34.96 2.73 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.505 1.128 . . . . 0.0 110.244 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.695 ' N ' ' HG2' ' A' ' 56' ' ' GLU . . . -65.04 -49.46 70.06 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.118 . . . . 0.0 109.261 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.418 ' O ' HG22 ' A' ' 61' ' ' THR . 1.2 m-30 -62.31 -35.15 78.16 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.468 1.105 . . . . 0.0 110.983 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.498 ' HE3' HG22 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -45.03 -42.81 8.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.309 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.497 ' CE1' ' CB ' ' A' ' 32' ' ' ALA . 13.5 m170 -64.85 -54.96 22.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 109.606 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.494 ' HA ' ' CB ' ' A' ' 64' ' ' HIS . 0.6 OUTLIER -58.86 -34.99 72.22 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.534 1.147 . . . . 0.0 110.426 179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.607 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -57.9 -54.61 45.02 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.246 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.796 HH21 ' HA ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -89.15 10.0 23.53 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.131 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 3.7 t60 -75.02 -58.81 3.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.513 1.133 . . . . 0.0 109.646 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.6 t-20 -115.15 -55.85 2.43 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.478 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.1 m -94.98 -152.99 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.478 ' N ' HG23 ' A' ' 66' ' ' VAL . 6.6 m-20 -139.37 131.96 28.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.11 . . . . 0.0 109.325 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.607 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.8 tp10 -144.95 140.03 27.96 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.482 1.114 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.946 HD12 HG21 ' A' ' 107' ' ' ILE . 1.3 tm? -135.0 131.52 37.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 0.0 109.293 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.636 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -144.7 139.98 28.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 109.619 179.964 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 2.3 tt -134.96 130.17 51.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.45 1.094 . . . . 0.0 109.263 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -144.94 139.83 27.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 130.16 5.36 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 7.0 m120 -144.89 135.03 24.02 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.398 0.705 . . . . 0.0 109.296 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 6.4 t80 -62.45 -11.44 15.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.422 1.076 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.02 -6.92 23.78 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 110.326 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.473 ' CD2' ' HB2' ' A' ' 80' ' ' ASN . 5.8 tt -48.68 -64.09 0.9 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.531 1.144 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 147.56 37.41 0.05 OUTLIER Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.585 1.178 . . . . 0.0 111.048 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 48.08 52.95 12.38 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 0.741 . . . . 0.0 110.228 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.527 ' OD1' HD21 ' A' ' 82' ' ' LEU . 0.4 OUTLIER -115.56 117.04 29.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.281 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.419 ' O ' HD13 ' A' ' 82' ' ' LEU . 2.0 p -121.85 110.66 28.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.573 1.171 . . . . 0.0 109.312 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.585 HD23 HG23 ' A' ' 4' ' ' VAL . 2.8 mm? -123.1 119.93 31.76 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.137 . . . . 0.0 109.205 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.471 HD12 HD21 ' A' ' 5' ' ' ASN . 0.2 OUTLIER -115.12 109.98 18.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.134 . . . . 0.0 109.354 179.928 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.403 ' CD ' HG23 ' A' ' 6' ' ' ILE . 4.4 tttt -124.89 119.83 29.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.617 1.198 . . . . 0.0 109.342 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 39.6 t-20 -115.48 118.4 33.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.77 118.42 4.0 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.484 1.115 . . . . 0.0 110.981 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . 0.513 ' O ' ' OE1' ' A' ' 87' ' ' GLU . 0.5 OUTLIER -124.96 119.97 30.25 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.423 0.719 . . . . 0.0 110.334 179.949 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -142.17 150.69 41.38 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.118 . . . . 0.0 109.278 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.539 ' C ' HD23 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -134.73 133.96 40.5 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.483 1.115 . . . . 0.0 110.215 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 89' ' ' ARG . 0.0 OUTLIER -149.38 157.51 43.38 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.441 1.088 . . . . 0.0 109.319 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -63.17 -33.55 75.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 23.1 t80 -57.84 -28.77 64.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.473 1.108 . . . . 0.0 110.978 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -87.2 138.48 31.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 111.025 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -95.28 -10.77 8.98 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.128 . . . . 0.0 109.312 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.485 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.2 mttt -94.59 -62.79 1.26 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.303 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.485 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 32.6 p90 33.51 57.66 0.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 111.026 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -162.67 -70.34 0.02 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.455 1.097 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . 0.407 ' HA ' ' HD3' ' A' ' 103' ' ' LYS . 18.4 Cg_endo -75.03 58.63 4.97 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.584 1.834 . . . . 0.0 111.009 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -110.15 36.98 3.97 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.503 1.127 . . . . 0.0 110.958 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.04 162.62 12.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.1 p -63.77 -35.21 72.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.535 1.147 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.416 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -64.62 -41.27 91.78 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.49 1.119 . . . . 0.0 109.326 179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.407 ' HD3' ' HA ' ' A' ' 98' ' ' PRO . 0.0 OUTLIER -65.02 -34.97 79.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.14 . . . . 0.0 109.301 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 2.3 pt-20 -44.96 -35.04 2.67 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.538 1.149 . . . . 0.0 110.345 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.416 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 3.8 m-85 -45.05 -35.35 2.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 111.031 -179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 108' ' ' THR . 0.3 OUTLIER -39.54 -41.75 1.05 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.581 1.175 . . . . 0.0 109.279 179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.946 HG21 HD12 ' A' ' 69' ' ' LEU . 1.2 pp -38.24 -31.79 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.219 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 107' ' ' ILE . 4.7 p -155.5 -68.64 0.12 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 110.369 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 53.0 m-20 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.451 -0.384 0 CA-C-O 120.44 0.162 . . . . 0.0 111.058 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -115.01 139.9 49.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.038 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.731 ' H ' HG12 ' A' ' 81' ' ' VAL . 0.1 OUTLIER -135.37 120.92 19.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.42 1.075 . . . . 0.0 110.29 179.973 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.56 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.3 p -130.42 122.03 52.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.368 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.06 110.8 5.64 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.577 1.173 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.917 HD11 ' HB2' ' A' ' 82' ' ' LEU . 4.3 mp -135.2 114.53 16.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.472 1.108 . . . . 0.0 109.32 179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.913 HG11 ' HB3' ' A' ' 69' ' ' LEU . 22.6 t -143.48 139.05 26.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 109.296 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.1 t -116.26 128.24 73.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.561 1.163 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 35.6 m-20 -118.23 113.66 21.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.435 1.084 . . . . 0.0 109.29 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 76.93 32.74 48.37 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.531 1.145 . . . . 0.0 110.963 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.8 mtm180 41.84 58.46 2.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.57 0.806 . . . . 0.0 110.263 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -114.93 132.0 56.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.608 1.193 . . . . 0.0 110.296 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.423 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -140.59 149.4 42.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 0.0 109.26 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -150.9 49.16 0.55 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.463 1.102 . . . . 0.0 111.062 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 44.7 p -155.88 -179.94 8.61 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.586 0.815 . . . . 0.0 110.01 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.37 9.89 8.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 0.0 109.264 -179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 78.7 p -58.43 -15.59 11.41 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.487 1.117 . . . . 0.0 109.998 179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.811 ' HA ' HD11 ' A' ' 39' ' ' LEU . 21.9 mmtm -76.47 -0.7 23.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -179.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.433 ' CA ' ' HA2' ' A' ' 24' ' ' GLY . . . -78.47 -120.75 0.26 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.653 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 0.1 OUTLIER -146.32 165.97 27.71 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 108.375 -0.972 . . . . 0.0 108.375 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.422 ' HA ' ' OD1' ' A' ' 38' ' ' ASP . . . -60.54 -42.99 97.63 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 109.285 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.416 HD23 ' HA ' ' A' ' 22' ' ' LEU . 0.2 OUTLIER -96.01 -55.51 2.95 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.531 1.144 . . . . 0.0 109.331 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.469 ' O ' ' N ' ' A' ' 20' ' ' CYS . 0.5 OUTLIER -100.19 179.98 4.31 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 108.35 179.941 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . 0.433 ' HA2' ' CA ' ' A' ' 19' ' ' GLY . . . -172.93 64.3 0.13 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.526 1.141 . . . . 0.0 110.961 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.03 -40.28 4.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 0.793 . . . . 0.0 109.289 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -92.82 131.43 37.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.445 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -132.38 157.51 44.33 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.496 1.123 . . . . 0.0 108.019 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.607 ' O ' ' CE1' ' A' ' 31' ' ' HIS . . . -176.46 165.64 36.1 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.586 1.179 . . . . 0.0 111.022 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.6 p30 -110.06 -0.07 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 0.775 . . . . 0.0 109.322 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.516 ' CD1' ' C ' ' A' ' 30' ' ' TYR . 2.3 p90 -76.11 -18.67 59.05 Favored 'General case' 0 C--N 1.326 -0.415 0 O-C-N 124.489 1.118 . . . . 0.0 111.014 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.614 ' CE1' ' HG ' ' A' ' 39' ' ' LEU . 0.6 OUTLIER -109.27 160.12 16.4 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.444 1.09 . . . . 0.0 109.54 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.409 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -100.49 135.93 41.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.21 152.87 22.45 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.143 . . . . 0.0 109.362 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.599 ' CD2' ' OE2' ' A' ' 56' ' ' GLU . 7.0 m-30 -102.14 179.99 4.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.521 1.138 . . . . 0.0 110.937 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.584 ' O ' HD13 ' A' ' 6' ' ' ILE . 0.1 OUTLIER -61.18 -20.4 62.69 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.106 . . . . 0.0 109.328 179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.445 ' O ' ' OD1' ' A' ' 38' ' ' ASP . . . -88.36 32.17 4.54 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.022 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.414 ' C ' ' O ' ' A' ' 36' ' ' GLY . 15.3 pt-20 37.41 39.66 0.18 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 0.781 . . . . 0.0 110.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.547 ' C ' HD13 ' A' ' 39' ' ' LEU . 51.5 m-20 -149.98 160.19 43.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.305 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.845 ' N ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -127.31 138.78 53.13 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.545 1.153 . . . . 0.0 109.274 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.731 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -105.08 4.99 32.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -78.26 -0.01 27.0 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.565 1.165 . . . . 0.0 110.958 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.6 p -96.42 -59.97 1.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 108.283 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.512 ' HB3' HG22 ' A' ' 45' ' ' ILE . 78.0 m -110.11 -60.06 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.571 1.169 . . . . 0.0 108.195 -179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.504 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 74.94 14.92 3.13 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.28 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.526 HG23 ' N ' ' A' ' 46' ' ' CYS . 1.6 tp -104.02 -55.02 6.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 0.0 109.238 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.526 ' N ' HG23 ' A' ' 45' ' ' ILE . 32.0 p -99.68 -10.04 22.4 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 108.221 -179.86 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.653 ' HB2' ' SG ' ' A' ' 20' ' ' CYS . . . -99.82 170.03 8.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 0.0 109.381 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.731 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.41 62.7 0.09 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 0.0 109.233 179.912 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -89.93 146.67 24.22 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 110.35 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 15.1 t80 -74.97 0.19 16.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 1.079 . . . . 0.0 111.018 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 28.6 ttp -53.57 -30.15 40.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.387 1.055 . . . . 0.0 110.94 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -98.65 179.05 4.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.544 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.89 152.53 22.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 111.038 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 8.8 tmm? -53.35 -34.92 59.44 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.555 1.159 . . . . 0.0 110.967 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -45.09 -34.97 2.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.599 ' OE2' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -44.92 -39.35 5.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.573 1.171 . . . . 0.0 110.334 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.43 ' N ' ' OE2' ' A' ' 56' ' ' GLU . . . -65.04 -52.84 53.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.246 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.432 ' O ' ' N ' ' A' ' 62' ' ' ALA . 0.2 OUTLIER -54.01 -38.81 65.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.452 1.095 . . . . 0.0 110.977 -179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.427 ' NZ ' HG13 ' A' ' 7' ' ' VAL . 2.1 tppt? -48.51 -52.66 21.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.482 1.114 . . . . 0.0 109.321 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.519 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -48.53 -54.94 12.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 0.0 109.59 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.519 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 1.1 m -64.99 -35.05 79.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.517 1.136 . . . . 0.0 110.425 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.894 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -63.29 -52.45 61.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -80.1 9.99 4.89 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.252 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 6.2 t-160 -80.31 -50.47 10.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 0.0 109.59 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -114.86 -60.99 1.81 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.355 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.657 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -95.11 -157.13 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.554 1.159 . . . . 0.0 109.269 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.657 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.8 OUTLIER -135.1 140.06 45.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.24 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.894 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 3.1 mt-10 -144.37 140.04 28.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 0.0 110.268 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.913 ' HB3' HG11 ' A' ' 7' ' ' VAL . 0.4 OUTLIER -135.01 130.45 35.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 0.0 109.238 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.443 ' CE1' ' HB3' ' A' ' 68' ' ' GLU . 0.0 OUTLIER -144.62 140.06 28.46 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.479 1.112 . . . . 0.0 109.518 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.461 HG22 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -135.04 130.22 51.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 109.305 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -144.86 140.04 28.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . 0.401 ' C ' ' OD1' ' A' ' 74' ' ' ASN . . . -135.13 130.07 5.32 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 111.001 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 73' ' ' GLY . 0.5 OUTLIER -144.84 139.96 28.07 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.56 0.8 . . . . 0.0 109.316 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.441 ' CD1' ' C ' ' A' ' 75' ' ' TYR . 0.1 OUTLIER -70.43 -4.03 20.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.111 . . . . 0.0 111.004 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . 0.424 ' N ' ' CD1' ' A' ' 75' ' ' TYR . 18.4 tp60 -109.08 -10.74 15.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.568 1.167 . . . . 0.0 110.282 -179.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 10.2 tt -45.11 -58.99 2.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 109.334 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 149.61 32.63 0.05 OUTLIER Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.451 1.094 . . . . 0.0 110.907 179.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 47.83 51.54 14.1 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 0.747 . . . . 0.0 110.31 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 38.6 m-20 -118.61 119.34 34.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.555 1.159 . . . . 0.0 109.305 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.731 HG12 ' H ' ' A' ' 3' ' ' GLU . 30.8 m -120.27 111.31 31.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.303 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.917 ' HB2' HD11 ' A' ' 6' ' ' ILE . 51.2 mt -124.61 120.03 30.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.111 . . . . 0.0 109.295 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.669 HD13 ' C ' ' A' ' 83' ' ' LEU . 1.4 tm? -115.57 113.27 23.37 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.546 1.154 . . . . 0.0 109.293 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.77 ' HZ2' HG23 ' A' ' 6' ' ' ILE . 0.0 OUTLIER -124.96 120.02 30.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.356 179.931 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.855 ' OD1' HG12 ' A' ' 101' ' ' VAL . 76.1 m-20 -114.99 120.04 38.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 109.273 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.01 119.99 4.83 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.462 1.101 . . . . 0.0 111.026 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -121.61 119.63 32.45 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.578 0.811 . . . . 0.0 110.338 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.1 119.56 35.11 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.324 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.8 mmm180 -117.24 116.56 27.5 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.25 -179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 57.3 mt -151.11 159.78 44.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.36 1.037 . . . . 0.0 109.274 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.6 mmp_? -59.96 -32.25 70.64 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.288 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.7 t80 -56.41 -33.89 66.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.445 1.091 . . . . 0.0 110.982 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 -105.36 127.8 53.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.983 179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 30.4 m -112.2 -30.55 2.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.552 1.157 . . . . 0.0 109.268 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.4 tttt -73.52 -29.26 62.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.528 1.142 . . . . 0.0 109.244 -179.915 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 21.4 m-85 59.5 53.77 4.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.467 1.104 . . . . 0.0 110.987 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -41.21 -62.81 1.71 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.499 1.124 . . . . 0.0 111.0 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 145.5 31.37 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.507 1.793 . . . . 0.0 110.992 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . 179.74 -58.8 0.08 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.428 1.08 . . . . 0.0 111.007 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -122.66 161.88 22.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 0.768 . . . . 0.0 109.218 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.855 HG12 ' OD1' ' A' ' 85' ' ' ASN . 1.4 m -64.51 -35.63 75.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -53.16 -35.11 22.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 0.0 109.296 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.41 -39.54 76.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.5 ' OE1' ' CA ' ' A' ' 104' ' ' GLU . 1.8 tp10 -64.47 -49.57 70.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.418 1.074 . . . . 0.0 110.334 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.459 ' O ' ' N ' ' A' ' 107' ' ' ILE . 4.3 m-85 -45.0 -35.06 2.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.148 . . . . 0.0 110.951 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.457 ' O ' ' C ' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -37.44 -32.52 0.05 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.62 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.2 OUTLIER -36.22 -40.66 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.31 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.405 HG23 ' N ' ' A' ' 109' ' ' ASP . 9.0 t -140.59 -48.04 0.43 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.518 1.137 . . . . 0.0 110.401 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.421 ' CB ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 t70 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.305 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 7.4 ptm . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.515 0.198 . . . . 0.0 111.045 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.577 ' HA ' HG12 ' A' ' 81' ' ' VAL . 4.2 p -134.71 121.48 20.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.461 1.1 . . . . 0.0 109.997 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.648 ' H ' HG12 ' A' ' 81' ' ' VAL . 13.1 pt-20 -145.02 126.38 14.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.45 1.094 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.433 HG23 ' O ' ' A' ' 80' ' ' ASN . 0.9 OUTLIER -115.21 116.54 52.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 1.6 p30 -133.93 123.8 25.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.519 1.137 . . . . 0.0 109.341 179.929 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.554 HG21 ' HA ' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -140.27 139.29 36.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.43 ' N ' HD13 ' A' ' 6' ' ' ILE . 12.9 p -141.36 139.96 32.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 109.326 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 2.4 m -130.63 118.99 44.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.27 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -119.63 109.99 16.32 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.465 1.103 . . . . 0.0 109.271 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 59.43 54.92 33.72 Favored Glycine 0 CA--C 1.529 0.944 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.422 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . 18.6 mtt85 38.22 60.03 1.33 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.44 0.729 . . . . 0.0 110.349 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -95.07 123.09 38.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.527 1.142 . . . . 0.0 110.338 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.69 161.09 33.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.69 44.11 0.05 OUTLIER Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.478 1.111 . . . . 0.0 110.983 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -156.12 179.75 8.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.49 0.759 . . . . 0.0 109.982 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -81.45 10.05 6.38 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.408 ' HB2' ' O ' ' A' ' 37' ' ' GLU . 1.7 p -85.71 13.86 6.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.48 1.112 . . . . 0.0 109.994 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.742 ' HE2' HD23 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -90.63 -21.11 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.59 1.182 . . . . 0.0 109.343 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.54 -133.75 4.1 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.452 1.095 . . . . 0.0 111.01 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.579 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 6.4 m -99.53 168.15 10.15 Favored 'General case' 0 C--N 1.325 -0.472 0 N-CA-C 108.236 -1.024 . . . . 0.0 108.236 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.477 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.81 -43.38 79.77 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.341 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -60.37 -59.79 4.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 109.276 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 14.3 m -139.38 175.97 9.11 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 108.329 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.5 93.58 0.55 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.459 1.1 . . . . 0.0 111.019 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.89 -40.72 4.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.471 0.748 . . . . 0.0 109.302 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.1 p -89.98 175.54 7.15 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.422 1.076 . . . . 0.0 110.408 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -165.62 164.76 19.12 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.494 ' O ' ' CD ' ' A' ' 18' ' ' LYS . . . 143.25 130.94 2.47 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.57 1.169 . . . . 0.0 111.091 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -86.43 -4.42 59.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 0.791 . . . . 0.0 109.309 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 22.1 m-85 -82.47 -0.27 45.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.051 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.845 ' HB3' HD11 ' A' ' 39' ' ' LEU . 3.1 m-70 -97.78 179.56 4.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.541 1.15 . . . . 0.0 109.631 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -113.61 125.45 54.18 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.132 . . . . 0.0 109.38 179.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.478 ' HA ' HD22 ' A' ' 39' ' ' LEU . 0.2 OUTLIER -89.62 160.26 16.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 0.0 109.255 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.561 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 0.1 OUTLIER -121.65 172.62 7.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.569 1.168 . . . . 0.0 110.997 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.554 ' HA ' HG21 ' A' ' 6' ' ' ILE . 7.7 mp -63.0 -28.58 70.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 109.281 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -67.03 -10.66 56.89 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.484 1.115 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.408 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.6 OUTLIER 70.28 51.53 0.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.521 0.777 . . . . 0.0 110.324 179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.477 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 4.7 p-10 -150.01 176.78 10.48 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.845 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -129.51 119.47 23.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.594 1.184 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.589 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 44.8 p90 -105.05 -21.4 13.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 111.038 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 36.6 t80 -64.66 0.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 110.974 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.455 ' H ' ' C ' ' A' ' 40' ' ' PHE . 6.2 p -99.36 -53.73 3.14 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.403 1.064 . . . . 0.0 108.304 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 44' ' ' ASP . 30.2 p -110.14 -49.41 3.07 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.493 1.121 . . . . 0.0 108.223 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.566 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 1.5 t70 55.06 17.58 1.97 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.608 HG22 ' N ' ' A' ' 46' ' ' CYS . 1.3 mp -103.89 -63.0 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.407 1.067 . . . . 0.0 109.29 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.608 ' N ' HG22 ' A' ' 45' ' ' ILE . 24.0 p -93.45 -12.01 30.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.498 1.124 . . . . 0.0 108.309 179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.642 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.67 169.99 8.65 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.642 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.58 64.99 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.514 1.134 . . . . 0.0 109.287 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.449 ' HG3' ' CG ' ' A' ' 51' ' ' MET . 0.6 OUTLIER -83.92 146.83 27.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 31.1 m-85 -93.71 2.14 56.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.449 ' CG ' ' HG3' ' A' ' 49' ' ' GLU . 0.0 OUTLIER -68.1 -3.96 12.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.513 1.133 . . . . 0.0 110.957 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -102.33 -177.33 3.37 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.1 . . . . 0.0 109.277 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.421 ' O ' ' HG3' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -85.04 162.0 19.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 0.0 111.001 179.979 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -64.79 -36.55 84.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 110.996 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 56.5 m-20 -45.26 -34.93 3.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.463 ' CG ' ' HB2' ' A' ' 35' ' ' LEU . 5.2 mt-10 -44.96 -50.52 10.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.317 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.561 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.96 -47.9 75.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.402 ' O ' ' HB ' ' A' ' 61' ' ' THR . 9.1 t80 -50.96 -35.56 34.24 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 0.0 111.084 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.492 ' CB ' ' CD1' ' A' ' 35' ' ' LEU . 0.4 OUTLIER -56.66 -50.44 72.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 109.278 179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -45.51 -38.84 6.68 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 1.14 . . . . 0.0 109.656 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.464 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 93.2 m -65.02 -35.43 81.16 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 0.0 110.422 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.598 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.84 -57.06 14.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.567 1.167 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.422 ' NH2' ' HA ' ' A' ' 11' ' ' ARG . 0.4 OUTLIER -72.14 10.16 0.82 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.536 1.147 . . . . 0.0 110.339 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.471 ' H ' ' C ' ' A' ' 62' ' ' ALA . 3.7 t-160 -74.89 -62.46 1.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.569 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.555 ' OD1' HG23 ' A' ' 66' ' ' VAL . 0.1 OUTLIER -115.07 -58.93 2.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.262 -179.915 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.9 -152.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 109.298 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.589 ' H ' HG12 ' A' ' 66' ' ' VAL . 66.7 t0 -135.1 129.97 34.78 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 109.304 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.598 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -144.91 139.97 27.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 0.0 110.365 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.738 HD23 ' OE1' ' A' ' 104' ' ' GLU . 0.0 OUTLIER -134.91 140.0 45.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.541 1.151 . . . . 0.0 109.35 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.661 ' HA ' HD13 ' A' ' 107' ' ' ILE . 6.6 m-70 -140.28 140.02 35.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 109.655 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.582 HG23 HG21 ' A' ' 107' ' ' ILE . 0.0 OUTLIER -134.98 130.17 51.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.258 -179.906 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 24.8 t0 -145.07 139.98 27.76 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.509 1.131 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.02 129.98 5.3 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.455 1.097 . . . . 0.0 111.012 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 20.5 t-20 -145.02 134.01 22.56 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.567 0.804 . . . . 0.0 109.325 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.8 m-85 -57.14 -14.98 4.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 1.089 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -102.75 -13.41 17.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.533 1.146 . . . . 0.0 110.274 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 2.8 tp -45.54 -64.98 0.6 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.303 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 159.63 23.91 0.03 OUTLIER Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 35.2 mtm105 47.97 53.01 12.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.544 0.79 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.433 ' O ' HG23 ' A' ' 4' ' ' VAL . 3.1 m-80 -115.04 119.83 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.648 HG12 ' H ' ' A' ' 3' ' ' GLU . 22.9 m -120.09 110.1 27.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.432 0 O-C-N 124.435 1.084 . . . . 0.0 109.309 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . . . . . . . . . 95.7 mt -125.05 120.0 30.26 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.313 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.02 109.98 18.9 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.566 1.166 . . . . 0.0 109.272 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.92 120.03 30.48 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.384 179.923 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 11.8 t-20 -115.06 113.43 24.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.563 1.164 . . . . 0.0 109.302 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -117.81 116.07 3.36 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.47 1.106 . . . . 0.0 111.003 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -125.06 120.01 30.26 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 0.785 . . . . 0.0 110.28 -179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -146.84 150.51 35.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.457 1.098 . . . . 0.0 109.364 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.29 116.3 27.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 110.281 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -123.58 156.43 35.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.415 1.072 . . . . 0.0 109.334 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.59 -6.46 57.11 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.548 1.155 . . . . 0.0 110.312 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.6 m-85 -74.96 -33.87 61.98 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 5.3 m-85 -85.98 159.42 19.63 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 1.077 . . . . 0.0 110.92 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 31.9 m -110.32 -35.7 2.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.353 179.906 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -89.01 -33.64 17.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 95' ' ' LYS . 34.8 p90 36.49 51.17 0.84 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.461 1.101 . . . . 0.0 110.962 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -74.04 143.75 32.55 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.419 1.074 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 76.09 3.51 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.531 1.806 . . . . 0.0 111.02 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -42.08 103.37 0.04 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.557 1.161 . . . . 0.0 110.995 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -110.59 169.74 8.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 0.787 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 3.1 t -62.95 -45.21 99.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.262 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 48.1 mm -58.43 -38.1 67.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 5.1 mmtp -63.93 -47.61 79.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.37 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.738 ' OE1' HD23 ' A' ' 69' ' ' LEU . 1.6 mm-40 -45.03 -45.89 11.05 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 0.0 110.335 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.407 ' O ' ' C ' ' A' ' 106' ' ' LYS . 0.2 OUTLIER -49.79 -38.84 36.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 0.0 111.028 -179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.407 ' C ' ' O ' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -39.97 -32.16 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.661 HD13 ' HA ' ' A' ' 70' ' ' HIS . 0.6 OUTLIER -41.11 -33.29 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 109.291 179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.407 ' O ' ' C ' ' A' ' 109' ' ' ASP . 3.7 m -136.33 -50.53 0.69 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.411 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.418 ' OD1' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.544 1.152 . . . . 0.0 109.259 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 4.4 ttm . . . . . 0 N--CA 1.452 -0.339 0 CA-C-O 120.495 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . 0.835 ' HA ' HG22 ' A' ' 81' ' ' VAL . 8.9 p -137.6 116.95 12.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.979 -179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.794 ' H ' HG13 ' A' ' 81' ' ' VAL . 4.4 mt-10 -139.77 129.52 24.59 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.327 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.421 HG23 ' O ' ' A' ' 80' ' ' ASN . 2.0 t -118.1 113.27 41.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.444 1.09 . . . . 0.0 109.403 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.424 ' CB ' HD13 ' A' ' 71' ' ' ILE . 0.1 OUTLIER -132.23 134.36 45.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.493 ' HB ' ' CD2' ' A' ' 35' ' ' LEU . 1.3 mt -144.92 116.98 2.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 0.0 109.26 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.8 p -115.6 139.01 44.15 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.454 1.096 . . . . 0.0 109.269 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.482 HG11 ' CZ ' ' A' ' 63' ' ' ARG . 75.0 t -132.1 112.03 19.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.45 1.094 . . . . 0.0 109.292 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 4.8 p30 -117.82 112.04 19.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.531 ' HA2' HH21 ' A' ' 11' ' ' ARG . . . 85.14 38.8 8.88 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.517 1.136 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.531 HH21 ' HA2' ' A' ' 10' ' ' GLY . 0.1 OUTLIER 37.15 59.85 1.08 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.469 0.747 . . . . 0.0 110.233 179.911 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 pp20? -106.87 133.88 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.428 1.08 . . . . 0.0 110.288 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.43 142.83 38.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.56 1.162 . . . . 0.0 109.338 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -117.73 -17.58 5.5 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.525 1.14 . . . . 0.0 110.955 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 34.1 p -129.84 176.11 8.3 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.425 0.721 . . . . 0.0 109.979 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 73.0 mmtt -90.23 15.89 9.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.31 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 2.0 p -51.79 -19.88 1.9 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 110.05 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.912 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.9 mmmm -53.45 -20.17 4.41 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.459 1.1 . . . . 0.0 109.29 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -87.5 -85.88 1.15 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.504 1.128 . . . . 0.0 111.026 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 51.6 m -146.92 162.12 39.35 Favored 'General case' 0 C--N 1.324 -0.527 0 N-CA-C 108.31 -0.996 . . . . 0.0 108.31 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.782 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -61.7 -41.0 97.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.474 1.109 . . . . 0.0 109.314 179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.459 ' C ' HD12 ' A' ' 22' ' ' LEU . 0.2 OUTLIER -64.25 -58.8 5.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 2.9 t -141.59 163.89 31.69 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 108.289 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -111.63 104.32 1.66 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.578 1.174 . . . . 0.0 111.066 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.08 -51.48 2.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.52 0.777 . . . . 0.0 109.31 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 47.9 m -92.29 142.16 27.77 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 110.402 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.404 ' HA ' ' CB ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -141.26 127.16 19.29 Favored 'General case' 0 C--N 1.326 -0.441 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -173.84 153.4 17.14 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.509 1.131 . . . . 0.0 111.034 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -82.48 -31.49 29.33 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 0.8 . . . . 0.0 109.252 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -57.19 -16.04 7.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 111.041 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.829 ' HB2' HD11 ' A' ' 39' ' ' LEU . 5.2 m170 -94.99 162.69 13.63 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.533 1.146 . . . . 0.0 109.589 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.684 ' O ' HD12 ' A' ' 39' ' ' LEU . . . -102.27 146.81 27.48 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.919 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -110.43 166.19 11.18 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 1.6 m-30 -119.56 179.97 4.06 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 1.127 . . . . 0.0 110.905 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.493 ' CD2' ' HB ' ' A' ' 6' ' ' ILE . 11.8 mt -80.15 -29.85 38.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.431 1.082 . . . . 0.0 109.334 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.6 5.06 62.05 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.542 1.151 . . . . 0.0 110.999 179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.514 ' OE2' HD13 ' A' ' 82' ' ' LEU . 4.6 mt-10 67.05 62.5 0.48 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.492 0.76 . . . . 0.0 110.32 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.782 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 3.1 p-10 -150.06 154.15 37.65 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.41 1.069 . . . . 0.0 109.298 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.912 HD22 ' O ' ' A' ' 18' ' ' LYS . 0.7 OUTLIER -122.02 118.06 27.86 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 -179.959 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.886 ' HB3' ' HB2' ' A' ' 48' ' ' ALA . 8.3 p90 -99.81 29.85 3.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.133 . . . . 0.0 110.991 -179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.481 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -108.32 -9.42 15.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.485 1.116 . . . . 0.0 111.085 179.922 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -98.44 -57.88 2.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.429 1.081 . . . . 0.0 108.362 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.431 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 0.0 OUTLIER -109.24 -58.88 1.97 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 108.324 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.497 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 64.87 14.99 9.62 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.51 HG23 ' N ' ' A' ' 46' ' ' CYS . 15.2 tt -103.31 -53.9 6.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.51 ' N ' HG23 ' A' ' 45' ' ' ILE . 30.0 p -100.05 -13.45 19.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 108.247 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.609 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.23 170.02 8.73 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.17 . . . . 0.0 109.273 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.886 ' HB2' ' HB3' ' A' ' 40' ' ' PHE . . . 77.74 62.63 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.308 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -85.22 146.56 27.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.481 1.113 . . . . 0.0 110.299 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 62.5 m-85 -80.51 1.47 29.3 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.541 1.151 . . . . 0.0 111.02 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 6.0 ptm -53.92 -25.03 18.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 110.996 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.424 ' OD1' ' CB ' ' A' ' 35' ' ' LEU . 1.0 OUTLIER -100.19 -179.61 4.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.366 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER -87.67 159.38 18.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.507 1.13 . . . . 0.0 111.042 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -64.76 -40.09 94.71 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 0.0 110.973 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.8 p30 -45.04 -34.94 2.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 7.7 pt-20 -44.97 -39.8 5.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.458 1.099 . . . . 0.0 110.345 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.402 ' O ' ' HB3' ' A' ' 60' ' ' HIS . . . -61.08 -53.68 54.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 0.0 109.311 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 23.3 t80 -50.27 -35.22 26.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.56 1.163 . . . . 0.0 111.033 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.422 ' HG3' ' N ' ' A' ' 60' ' ' HIS . 0.0 OUTLIER -50.64 -35.15 29.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.594 1.184 . . . . 0.0 109.315 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.611 ' CD2' ' HA ' ' A' ' 32' ' ' ALA . 19.3 t-80 -63.06 -54.87 31.29 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.537 1.148 . . . . 0.0 109.591 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.419 HG23 ' H ' ' A' ' 61' ' ' THR . 34.9 p -58.43 -36.43 73.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.627 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -68.5 -56.77 7.25 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.567 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -64.96 -4.37 4.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 110.27 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 1.7 t-80 -74.95 -46.96 31.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.496 1.122 . . . . 0.0 109.624 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.5 m-20 -115.02 -64.17 1.35 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.5 1.125 . . . . 0.0 109.295 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.44 ' O ' ' O ' ' A' ' 62' ' ' ALA . 14.1 m -94.97 -152.95 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.314 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.411 ' N ' HG23 ' A' ' 66' ' ' VAL . 2.2 p30 -139.91 139.06 36.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.627 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -141.16 139.93 33.98 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.381 179.916 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.832 ' HG ' HG21 ' A' ' 107' ' ' ILE . 1.0 OUTLIER -134.88 130.26 35.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 0.0 109.302 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 27.7 t-80 -142.85 140.08 31.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 0.0 109.608 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.536 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.9 OUTLIER -135.01 130.01 51.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.392 1.058 . . . . 0.0 109.28 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.536 ' N ' HD12 ' A' ' 71' ' ' ILE . 2.3 t70 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 0.0 109.319 179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . 0.405 ' O ' ' OD1' ' A' ' 74' ' ' ASN . . . -134.97 130.1 5.35 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.492 1.12 . . . . 0.0 110.992 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.405 ' OD1' ' O ' ' A' ' 73' ' ' GLY . 11.9 m-20 -143.2 139.96 30.52 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 0.764 . . . . 0.0 109.246 -179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -66.86 -6.09 14.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.558 1.161 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -107.07 -8.83 16.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.598 1.186 . . . . 0.0 110.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -46.32 -64.99 0.62 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.56 31.43 0.03 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.485 1.116 . . . . 0.0 110.955 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.93 51.66 14.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 0.743 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.421 ' O ' HG23 ' A' ' 4' ' ' VAL . 38.2 m-80 -122.55 119.24 30.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.835 HG22 ' HA ' ' A' ' 2' ' ' SER . 2.1 t -120.83 109.95 26.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 81' ' ' VAL . 42.8 mt -124.98 120.02 30.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.261 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.99 110.03 19.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.98 119.96 30.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -115.03 117.17 29.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.448 1.093 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.07 120.05 4.84 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.451 1.095 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -123.01 119.68 31.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 0.81 . . . . 0.0 110.307 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 22.6 t70 -133.08 114.44 13.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.541 1.151 . . . . 0.0 109.305 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.524 ' NH1' ' CD2' ' A' ' 93' ' ' TYR . 1.3 mmt180 -145.05 153.72 41.76 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.439 HD12 ' C ' ' A' ' 89' ' ' ARG . 5.2 mp -143.79 168.11 20.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.3 ptm180 -62.55 -18.14 61.41 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.527 1.142 . . . . 0.0 110.32 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -59.24 -33.23 70.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 111.009 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.524 ' CD2' ' NH1' ' A' ' 89' ' ' ARG . 23.5 m-85 -96.15 147.78 23.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 111.012 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 62.1 t -104.17 -34.81 3.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.408 1.068 . . . . 0.0 109.337 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 11.8 tttt -57.36 -45.71 84.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.289 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . . . . . . . . . 6.8 m-85 57.4 63.98 1.72 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 111.062 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.05 112.86 4.02 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.502 1.126 . . . . 0.0 110.997 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 117.31 4.87 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.482 1.78 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -76.14 83.32 0.97 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.465 1.103 . . . . 0.0 111.028 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -117.83 177.89 4.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 109.282 -179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.431 ' O ' ' HG2' ' A' ' 104' ' ' GLU . 81.6 t -59.89 -43.13 91.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 4.7 pt -51.7 -35.09 17.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.59 1.181 . . . . 0.0 109.278 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 2.5 tptt -64.95 -55.03 21.59 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.765 ' O ' HG23 ' A' ' 107' ' ' ILE . 3.7 pt-20 -64.83 -38.1 89.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.29 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.575 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.3 OUTLIER -45.02 -35.01 2.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.428 1.08 . . . . 0.0 111.021 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -62.17 -35.1 77.78 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.459 1.099 . . . . 0.0 109.268 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.832 HG21 ' HG ' ' A' ' 69' ' ' LEU . 1.4 pp -41.46 -34.93 0.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.52 1.138 . . . . 0.0 109.33 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.49 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 13.5 t -158.48 -53.93 0.07 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.539 1.149 . . . . 0.0 110.352 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.575 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 1.1 m-20 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.164 . . . . 0.0 109.351 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.559 ' N ' HH22 ' A' ' 79' ' ' ARG . 1.3 pmm? . . . . . 0 N--CA 1.452 -0.361 0 CA-C-O 120.487 0.184 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -115.59 114.19 24.6 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.473 1.108 . . . . 0.0 110.008 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -143.93 136.15 26.67 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 0.0 110.287 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.519 HG22 HD22 ' A' ' 35' ' ' LEU . 2.4 p -115.3 121.87 68.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.285 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.401 ' OD1' ' C ' ' A' ' 4' ' ' VAL . 0.4 OUTLIER -132.62 128.53 37.32 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.669 HG23 ' NZ ' ' A' ' 59' ' ' LYS . 4.3 tt -136.57 140.05 43.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.777 HG21 ' NZ ' ' A' ' 103' ' ' LYS . 1.4 p -139.89 134.63 37.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.277 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.541 HG11 ' CG ' ' A' ' 63' ' ' ARG . 2.7 t -129.77 127.24 63.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -115.12 110.09 19.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.526 1.141 . . . . 0.0 109.254 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 54.12 64.53 4.19 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.421 1.076 . . . . 0.0 110.998 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.0 OUTLIER 37.3 59.96 1.1 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 0.749 . . . . 0.0 110.301 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 18.6 tt0 -84.01 115.1 22.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.51 ' HB2' ' HD2' ' A' ' 18' ' ' LYS . . . -111.81 179.89 3.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.389 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 145.07 30.38 0.09 OUTLIER Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.517 1.136 . . . . 0.0 111.05 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.8 p -157.05 178.38 10.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 0.731 . . . . 0.0 110.024 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -88.59 7.49 33.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.45 1.094 . . . . 0.0 109.265 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.484 ' CB ' ' HB2' ' A' ' 37' ' ' GLU . 12.3 p -68.88 -19.9 64.24 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.03 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.51 ' HD2' ' HB2' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -70.88 -5.35 29.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.439 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -99.01 -114.8 3.54 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.439 1.087 . . . . 0.0 111.038 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.418 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 47.5 m -126.36 162.22 26.03 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.318 -0.993 . . . . 0.0 108.318 179.937 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -63.2 -38.78 92.5 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.436 1.085 . . . . 0.0 109.253 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -68.08 -59.97 2.84 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 109.328 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.1 p -148.48 152.75 37.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 108.363 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -121.1 99.63 0.71 Allowed Glycine 0 CA--C 1.529 0.924 0 O-C-N 124.589 1.18 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.04 -10.67 14.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 0.73 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 55.2 m -129.43 143.23 50.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -136.64 151.54 49.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.558 1.161 . . . . 0.0 108.035 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -174.99 153.04 14.62 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -94.71 -27.62 15.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 0.729 . . . . 0.0 109.354 179.916 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -52.85 -18.61 1.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 111.019 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.849 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -108.44 -179.97 4.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.55 1.156 . . . . 0.0 109.637 179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -125.55 167.98 14.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.474 1.108 . . . . 0.0 109.291 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.405 ' OD2' ' C ' ' A' ' 38' ' ' ASP . 3.1 t0 -114.87 164.76 13.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.609 1.193 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.549 ' CZ ' ' CE1' ' A' ' 40' ' ' PHE . 3.9 m-30 -115.66 179.84 3.86 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.61 1.194 . . . . 0.0 110.961 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.605 HD12 ' CB ' ' A' ' 56' ' ' GLU . 1.8 mt -56.41 -29.75 61.92 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 109.369 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.489 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -86.36 27.26 5.77 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.489 ' C ' ' O ' ' A' ' 36' ' ' GLY . 1.7 pt-20 31.72 56.02 0.3 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 0.76 . . . . 0.0 110.31 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.405 ' C ' ' OD2' ' A' ' 33' ' ' ASP . 41.0 p-10 -142.1 150.78 41.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.849 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.51 120.71 42.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.323 179.948 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.69 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 13.8 p90 -104.95 -21.59 13.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 111.017 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -68.32 -0.35 4.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 0.0 110.95 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.416 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 4.4 p -103.48 -52.2 3.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 0.0 108.37 179.927 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.521 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 63.4 m -109.93 -59.92 1.86 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.524 1.14 . . . . 0.0 108.338 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.612 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 69.07 14.92 8.8 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.283 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 31.9 mm -104.02 -63.01 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 14.3 p -92.54 -12.11 32.73 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 0.0 108.296 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.52 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.96 169.95 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.445 1.091 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.69 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 73.03 65.07 0.1 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 0.0 109.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -87.99 142.13 28.03 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 110.275 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 23.9 p90 -76.15 1.64 15.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.079 . . . . 0.0 110.987 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.2 mtt -61.58 -16.56 49.18 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.503 1.127 . . . . 0.0 111.035 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.519 HD21 HG21 ' A' ' 4' ' ' VAL . 0.8 OUTLIER -105.4 -177.44 3.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.095 . . . . 0.0 109.29 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.54 ' HE2' ' HA ' ' A' ' 53' ' ' MET . 0.0 OUTLIER -86.2 163.77 17.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.129 . . . . 0.0 111.046 179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 4.7 mmt -64.94 -45.11 87.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 110.959 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -44.96 -34.97 2.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 109.371 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.605 ' CB ' HD12 ' A' ' 35' ' ' LEU . 6.5 pt-20 -45.01 -39.01 5.24 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 1.115 . . . . 0.0 110.335 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.511 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.97 -53.15 50.81 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -39.78 61.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.559 1.162 . . . . 0.0 111.032 179.922 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.669 ' NZ ' HG23 ' A' ' 6' ' ' ILE . 0.8 OUTLIER -45.96 -43.45 14.06 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.421 1.076 . . . . 0.0 109.284 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.438 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.12 -50.33 37.8 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.599 1.187 . . . . 0.0 109.611 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.438 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 3.5 m -58.82 -35.15 72.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.422 1.076 . . . . 0.0 110.363 -179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.482 ' C ' ' H ' ' A' ' 64' ' ' HIS . . . -73.97 -52.62 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 0.0 109.281 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.541 ' CG ' HG11 ' A' ' 8' ' ' VAL . 0.0 OUTLIER -64.88 0.46 1.19 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.565 1.166 . . . . 0.0 110.325 179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.482 ' H ' ' C ' ' A' ' 62' ' ' ALA . 66.5 t-80 -76.6 -59.97 2.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.4 t30 -115.07 -48.28 2.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 0.0 109.325 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.467 HG23 ' N ' ' A' ' 67' ' ' ASP . 10.4 m -95.11 -153.42 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.539 1.15 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.467 ' N ' HG23 ' A' ' 66' ' ' VAL . 10.2 p-10 -141.64 139.99 33.16 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.486 1.117 . . . . 0.0 109.308 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.469 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 32.0 tt0 -135.36 140.07 44.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.14 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.712 HD11 ' HB ' ' A' ' 7' ' ' VAL . 0.5 OUTLIER -135.06 129.97 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.128 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.9 t60 -144.97 139.96 27.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.624 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.948 HG23 HG21 ' A' ' 107' ' ' ILE . 0.6 OUTLIER -134.91 130.02 51.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.274 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.01 130.02 5.32 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.438 1.086 . . . . 0.0 110.937 -179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.479 ' HB2' ' CD2' ' A' ' 77' ' ' LEU . 1.9 m120 -145.02 136.28 25.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 0.773 . . . . 0.0 109.324 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -8.48 41.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.088 . . . . 0.0 110.97 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -109.9 -14.1 14.33 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.491 1.119 . . . . 0.0 110.225 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.517 ' HA ' HD13 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -45.49 -47.55 14.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 0.0 109.366 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . 0.536 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 154.14 -20.82 0.66 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.513 1.133 . . . . 0.0 110.978 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . 0.559 HH22 ' N ' ' A' ' 1' ' ' MET . 1.1 tpt180 87.25 52.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 0.754 . . . . 0.0 110.325 -179.936 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 9.9 t-20 -123.33 119.83 31.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.51 1.131 . . . . 0.0 109.384 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.423 ' O ' HD23 ' A' ' 82' ' ' LEU . 0.2 OUTLIER -114.91 110.03 30.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.546 1.154 . . . . 0.0 109.286 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.423 HD23 ' O ' ' A' ' 81' ' ' VAL . 3.8 mt -119.17 120.02 35.85 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 0.0 109.223 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.732 HD22 ' N ' ' A' ' 84' ' ' LYS . 0.1 OUTLIER -114.99 114.97 26.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 0.0 109.355 179.927 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.732 ' N ' HD22 ' A' ' 83' ' ' LEU . 1.8 tptt -123.34 119.97 31.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.342 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.484 ' OD1' HD21 ' A' ' 83' ' ' LEU . 78.3 m-20 -114.97 117.49 30.77 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.528 1.143 . . . . 0.0 109.347 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.0 119.98 4.82 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.534 1.146 . . . . 0.0 111.002 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -116.47 116.36 27.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 0.749 . . . . 0.0 110.335 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -132.12 114.21 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.473 1.108 . . . . 0.0 109.264 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -149.95 150.31 31.66 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.227 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.5 mt -137.69 145.65 42.83 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.141 . . . . 0.0 109.323 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -47.66 -33.63 7.05 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.427 1.08 . . . . 0.0 110.293 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -57.36 -31.03 65.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.942 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.63 153.97 20.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 0.0 110.976 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.575 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 24.9 t -111.88 -19.1 7.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.549 1.155 . . . . 0.0 109.264 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.548 ' C ' ' CG ' ' A' ' 96' ' ' PHE . 5.2 ttmt -82.33 -28.84 31.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.138 . . . . 0.0 109.327 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.575 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 18.7 p90 40.36 44.59 1.68 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.008 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . 0.407 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -36.66 106.38 0.04 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.519 1.137 . . . . 0.0 111.028 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 172.27 16.69 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.495 1.787 . . . . 0.0 110.979 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -132.59 81.47 0.32 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.461 1.1 . . . . 0.0 111.039 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 103' ' ' LYS . . . -124.02 161.49 25.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.338 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.512 ' O ' ' HB2' ' A' ' 104' ' ' GLU . 75.8 t -62.44 -34.87 66.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.51 1.131 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 44.1 mm -45.14 -54.97 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.297 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.777 ' NZ ' HG21 ' A' ' 7' ' ' VAL . 0.6 OUTLIER -64.99 -39.51 93.57 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.265 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.512 ' HB2' ' O ' ' A' ' 101' ' ' VAL . 95.6 mt-10 -48.26 -39.57 21.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.414 ' C ' ' N ' ' A' ' 107' ' ' ILE . 2.8 m-85 -64.65 -39.54 93.88 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.475 1.11 . . . . 0.0 111.024 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.45 ' HB3' ' O ' ' A' ' 103' ' ' LYS . 1.8 tmmm? -38.72 -33.32 0.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.948 HG21 HG23 ' A' ' 71' ' ' ILE . 0.0 OUTLIER -40.64 -29.85 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 0.0 109.335 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.445 ' N ' ' C ' ' A' ' 106' ' ' LYS . 1.4 p -142.37 -64.35 0.42 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.387 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.255 -179.929 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 2.3 tpt . . . . . 0 N--CA 1.452 -0.337 0 CA-C-O 120.53 0.205 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.0 p -126.71 127.69 45.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.511 1.132 . . . . 0.0 109.99 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 9.7 mt-10 -143.38 128.03 18.12 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 110.266 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 0.1 OUTLIER -123.13 125.63 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.478 ' HB3' ' CG1' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -141.99 121.24 13.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.518 1.137 . . . . 0.0 109.275 -179.931 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.627 ' HB ' HD22 ' A' ' 35' ' ' LEU . 1.1 mt -124.47 118.87 54.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.113 . . . . 0.0 109.334 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.402 HG23 ' HB3' ' A' ' 69' ' ' LEU . 8.0 p -117.48 139.6 43.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.327 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 99.2 t -138.61 110.01 5.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 25.2 p30 -123.46 110.54 15.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.26 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.49 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 105.9 32.3 3.87 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.455 1.097 . . . . 0.0 111.02 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.49 ' C ' ' O ' ' A' ' 10' ' ' GLY . 16.4 ptt85 29.98 58.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 0.757 . . . . 0.0 110.296 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -113.08 123.36 50.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 1.111 . . . . 0.0 110.273 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -148.29 146.67 28.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.455 1.097 . . . . 0.0 109.266 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.96 68.18 0.17 Allowed Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.471 1.107 . . . . 0.0 110.995 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.4 p -151.99 -179.94 7.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 0.769 . . . . 0.0 109.947 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.35 15.59 6.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.499 1.124 . . . . 0.0 109.257 -179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.488 ' CB ' ' OE2' ' A' ' 37' ' ' GLU . 20.1 p -82.87 7.33 15.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 0.0 110.038 179.915 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -91.67 -5.54 53.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.44 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -85.02 -129.61 2.07 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 111.019 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 77.7 m -119.43 167.85 11.53 Favored 'General case' 0 C--N 1.326 -0.453 0 N-CA-C 108.291 -1.003 . . . . 0.0 108.291 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -66.37 -46.14 77.71 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.557 1.161 . . . . 0.0 109.367 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.67 -59.7 3.66 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 28.9 p -124.56 135.04 52.82 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.446 1.091 . . . . 0.0 108.267 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.71 59.94 0.42 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.548 1.155 . . . . 0.0 110.985 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -106.94 -16.46 14.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 0.747 . . . . 0.0 109.233 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 44.5 p -94.09 165.48 12.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.469 1.106 . . . . 0.0 110.399 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.1 p90 -135.66 147.89 48.74 Favored 'General case' 0 C--N 1.326 -0.455 0 N-CA-C 107.98 -1.119 . . . . 0.0 107.98 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -147.49 91.67 0.15 Allowed Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.55 1.156 . . . . 0.0 111.015 -179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -67.74 -53.36 28.02 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 0.783 . . . . 0.0 109.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 16.8 m-85 -59.48 -20.95 59.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.575 1.172 . . . . 0.0 111.02 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.853 ' HB3' HD21 ' A' ' 39' ' ' LEU . 57.5 m-70 -91.16 168.33 11.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.643 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -120.44 156.32 31.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.096 . . . . 0.0 109.281 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 2.4 p30 -127.66 136.35 51.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.286 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.575 ' CD2' ' CZ ' ' A' ' 40' ' ' PHE . 4.8 m-30 -90.84 179.97 5.65 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.511 1.132 . . . . 0.0 110.963 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.627 HD22 ' HB ' ' A' ' 6' ' ' ILE . 11.3 mt -49.85 -23.05 1.69 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.298 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.403 ' O ' ' OD2' ' A' ' 38' ' ' ASP . . . -50.67 -23.1 6.32 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.534 1.146 . . . . 0.0 111.043 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.488 ' OE2' ' CB ' ' A' ' 17' ' ' SER . 12.3 tp10 72.44 32.93 1.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 0.782 . . . . 0.0 110.296 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.403 ' OD2' ' O ' ' A' ' 36' ' ' GLY . 0.0 OUTLIER -150.05 172.94 14.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.342 179.94 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.853 HD21 ' HB3' ' A' ' 31' ' ' HIS . 0.8 OUTLIER -125.74 117.98 24.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.486 1.116 . . . . 0.0 109.35 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.575 ' CZ ' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -105.12 -21.86 13.19 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.55 1.156 . . . . 0.0 110.934 -179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -61.74 -7.97 4.16 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.976 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.41 ' SG ' ' O ' ' A' ' 39' ' ' LEU . 8.8 p -87.49 -51.81 5.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 108.354 179.918 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.537 ' HB3' HG22 ' A' ' 45' ' ' ILE . 54.1 m -110.02 -60.02 1.85 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.513 1.133 . . . . 0.0 108.28 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.491 ' N ' ' O ' ' A' ' 40' ' ' PHE . 28.2 t70 66.39 19.97 10.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 0.0 109.26 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.588 HG23 ' N ' ' A' ' 46' ' ' CYS . 7.7 tt -104.02 -58.59 3.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.529 1.143 . . . . 0.0 109.307 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.588 ' N ' HG23 ' A' ' 45' ' ' ILE . 28.0 p -100.09 -10.28 21.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 108.304 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.649 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.02 169.97 8.82 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.426 1.079 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.649 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 79.96 64.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 0.0 109.321 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 18.4 pt-20 -86.09 140.14 30.5 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.446 1.091 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 14.8 m-85 -77.98 2.07 18.79 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.571 1.17 . . . . 0.0 111.006 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -62.51 -32.98 73.99 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.561 1.163 . . . . 0.0 111.006 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -88.61 -176.3 5.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.413 ' O ' ' OE1' ' A' ' 56' ' ' GLU . 0.7 OUTLIER -90.33 145.12 25.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.142 . . . . 0.0 110.996 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 3.9 tpp -63.47 -38.74 92.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.404 ' O ' ' HB2' ' A' ' 58' ' ' PHE . 17.4 m-20 -46.47 -35.1 5.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.528 1.143 . . . . 0.0 109.304 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.433 ' O ' ' HB3' ' A' ' 59' ' ' LYS . 7.5 pt-20 -46.71 -35.01 5.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 110.313 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.562 ' HA ' ' CD2' ' A' ' 34' ' ' PHE . . . -65.03 -47.86 75.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.434 1.084 . . . . 0.0 109.256 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.404 ' HB2' ' O ' ' A' ' 55' ' ' ASP . 0.1 OUTLIER -45.12 -41.25 7.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.45 1.094 . . . . 0.0 111.043 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.474 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -45.6 -53.88 8.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 109.278 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.521 ' HB3' ' CE1' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -49.73 -53.92 21.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.643 179.948 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.52 ' O ' ' CB ' ' A' ' 64' ' ' HIS . 2.0 m -60.37 -34.95 74.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 1.147 . . . . 0.0 110.463 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.527 ' O ' ' O ' ' A' ' 66' ' ' VAL . . . -58.97 -56.35 23.35 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.45 1.093 . . . . 0.0 109.281 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.434 ' HD2' ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.56 10.05 0.54 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.088 . . . . 0.0 110.274 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.52 ' CB ' ' O ' ' A' ' 61' ' ' THR . 6.3 t-160 -75.15 -62.86 1.41 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.483 1.115 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.618 HD22 HG13 ' A' ' 66' ' ' VAL . 0.3 OUTLIER -114.97 -59.79 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.538 1.149 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.618 HG13 HD22 ' A' ' 65' ' ' ASN . 18.7 m -94.86 -152.89 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.508 1.13 . . . . 0.0 109.333 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 1.3 p-10 -137.07 130.78 31.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.685 ' C ' HD13 ' A' ' 69' ' ' LEU . 2.8 tp10 -143.11 140.0 30.67 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.87 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 139.98 45.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 0.0 109.274 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.532 ' CE1' ' HG3' ' A' ' 68' ' ' GLU . 17.9 m80 -138.55 140.06 38.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.617 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.612 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.0 130.03 51.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 0.0 109.287 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.02 140.03 27.86 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.421 1.076 . . . . 0.0 109.257 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.05 130.13 5.35 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.47 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.414 ' O ' ' HB2' ' A' ' 77' ' ' LEU . 2.7 t-20 -145.0 140.03 27.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 0.776 . . . . 0.0 109.283 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER -66.07 -7.35 16.98 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.028 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 6.7 pt20 -112.55 -5.06 14.05 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.272 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.783 HD23 ' ND2' ' A' ' 80' ' ' ASN . 2.4 tp -45.99 -64.8 0.66 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 0.0 109.264 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 158.32 28.35 0.02 OUTLIER Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.457 1.098 . . . . 0.0 110.968 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 9.7 ttm-85 47.99 52.21 13.37 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.783 ' ND2' HD23 ' A' ' 77' ' ' LEU . 0.0 OUTLIER -116.61 118.34 32.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 109.287 -179.908 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.526 HG23 ' O ' ' A' ' 81' ' ' VAL . 19.8 m -117.03 110.05 29.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.57 1.169 . . . . 0.0 109.277 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.562 HD13 HD11 ' A' ' 6' ' ' ILE . 11.6 mt -124.99 120.02 30.37 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.525 1.141 . . . . 0.0 109.254 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 7.1 tt -115.01 110.05 19.03 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 1.116 . . . . 0.0 109.317 179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.456 ' NZ ' ' OE1' ' A' ' 37' ' ' GLU . 3.5 mttp -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 45.1 t-20 -115.07 116.39 28.34 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 109.25 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -114.97 119.93 4.81 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.522 1.139 . . . . 0.0 111.016 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -124.85 119.95 30.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 110.308 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . 0.471 ' O ' ' NH2' ' A' ' 89' ' ' ARG . 8.8 m-20 -146.18 122.19 10.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.434 1.084 . . . . 0.0 109.299 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.479 ' O ' HD13 ' A' ' 90' ' ' LEU . 0.0 OUTLIER -136.84 127.88 27.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.46 1.1 . . . . 0.0 110.324 -179.998 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.479 HD13 ' O ' ' A' ' 89' ' ' ARG . 2.9 mm? -127.71 178.19 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.508 1.13 . . . . 0.0 109.316 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -81.98 -23.01 36.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.453 1.095 . . . . 0.0 110.35 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.459 ' CD2' ' HB2' ' A' ' 90' ' ' LEU . 2.6 p90 -76.16 -2.5 31.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 111.086 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.462 ' O ' ' CE2' ' A' ' 96' ' ' PHE . 0.2 OUTLIER -89.92 121.25 31.86 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.545 1.153 . . . . 0.0 111.039 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 2.3 t -103.4 -19.66 6.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.45 -31.35 26.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 109.26 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.462 ' CE2' ' O ' ' A' ' 93' ' ' TYR . 82.3 m-85 46.25 72.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.982 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . 0.452 ' O ' ' NH2' ' A' ' 89' ' ' ARG . . . -119.09 100.81 0.83 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.497 1.123 . . . . 0.0 110.958 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . 0.465 ' HA ' ' CZ ' ' A' ' 89' ' ' ARG . 18.2 Cg_endo -75.05 102.54 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.495 1.787 . . . . 0.0 111.002 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -65.21 84.69 0.08 OUTLIER Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.449 1.093 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -103.35 164.37 11.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.41 0.712 . . . . 0.0 109.323 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 34.6 m -60.97 -39.06 80.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.528 1.143 . . . . 0.0 109.242 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.454 ' O ' ' HB2' ' A' ' 105' ' ' PHE . 9.8 tt -64.88 -42.18 94.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.439 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 1.9 mptp? -64.96 -34.98 79.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.573 1.17 . . . . 0.0 109.342 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.78 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.2 mt-10 -45.01 -37.07 3.79 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.533 1.146 . . . . 0.0 110.315 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.454 ' HB2' ' O ' ' A' ' 102' ' ' ILE . 10.2 m-85 -60.12 -37.64 80.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 110.995 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.439 ' HB2' ' O ' ' A' ' 103' ' ' LYS . 0.0 OUTLIER -45.91 -28.35 1.1 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.568 1.168 . . . . 0.0 109.278 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.78 HG23 ' O ' ' A' ' 104' ' ' GLU . 2.5 pp -39.02 -41.59 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.479 ' CB ' HD12 ' A' ' 107' ' ' ILE . 1.9 m -142.91 -45.74 0.31 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.422 -179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 26.8 t70 . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 109.367 179.932 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.508 0.194 . . . . 0.0 110.991 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -132.26 127.25 35.29 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.56 1.163 . . . . 0.0 109.993 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.4 mt-10 -144.63 121.66 11.4 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.154 . . . . 0.0 110.279 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.455 ' O ' HG23 ' A' ' 71' ' ' ILE . 0.4 OUTLIER -115.49 124.67 72.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 109.311 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.981 ' HA ' HD12 ' A' ' 71' ' ' ILE . 0.6 OUTLIER -125.73 114.84 19.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.123 . . . . 0.0 109.311 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.828 ' H ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -142.27 110.1 2.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.4 1.063 . . . . 0.0 109.24 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.685 HG11 ' CD ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -131.84 124.59 53.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 109.293 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 50.3 t -122.96 110.02 25.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.427 1.079 . . . . 0.0 109.33 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.401 ' O ' ' OE1' ' A' ' 12' ' ' GLU . 0.0 OUTLIER -135.04 110.01 8.78 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 118.04 8.79 10.28 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.507 1.129 . . . . 0.0 110.977 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 48.37 59.57 4.22 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.474 0.749 . . . . 0.0 110.345 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.401 ' OE1' ' O ' ' A' ' 9' ' ' ASN . 1.8 pm0 -110.54 155.0 22.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.321 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.405 ' HB1' ' NZ ' ' A' ' 18' ' ' LYS . . . -152.36 175.67 12.44 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.59 1.181 . . . . 0.0 109.307 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 146.85 52.91 0.02 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.447 1.092 . . . . 0.0 110.994 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 p -155.71 168.08 28.32 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.461 0.742 . . . . 0.0 109.985 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.57 6.66 19.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.568 1.167 . . . . 0.0 109.275 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.464 ' O ' HD23 ' A' ' 39' ' ' LEU . 47.6 p -66.15 -12.16 53.97 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 110.037 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.467 ' HA ' ' CD2' ' A' ' 39' ' ' LEU . 11.5 mtmt -68.82 -10.33 56.2 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.551 1.157 . . . . 0.0 109.302 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.432 ' CA ' ' O ' ' A' ' 26' ' ' THR . . . -80.6 -138.0 2.02 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.39 1.056 . . . . 0.0 111.002 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.584 ' SG ' ' HB2' ' A' ' 47' ' ' ALA . 19.9 m -107.37 172.65 6.71 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 108.349 -0.982 . . . . 0.0 108.349 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.702 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -68.96 -46.66 67.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 109.306 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.718 HD23 ' O ' ' A' ' 46' ' ' CYS . 2.6 mm? -70.45 -59.89 2.59 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.128 . . . . 0.0 109.285 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 3.8 m -114.61 136.08 53.43 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.551 1.157 . . . . 0.0 108.263 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -119.27 62.45 0.46 Allowed Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.519 1.137 . . . . 0.0 111.056 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.74 -17.94 13.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.517 0.775 . . . . 0.0 109.271 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.432 ' O ' ' CA ' ' A' ' 19' ' ' GLY . 89.6 m -91.1 153.12 20.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.598 1.186 . . . . 0.0 110.397 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.421 ' CD1' ' C ' ' A' ' 27' ' ' TRP . 0.0 OUTLIER -124.86 171.14 10.41 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.543 1.152 . . . . 0.0 107.973 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 175.73 142.67 4.29 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.499 1.124 . . . . 0.0 110.949 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.4 m-20 -109.77 -45.07 3.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 0.773 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 30.3 m-85 -73.5 -0.09 14.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 1.157 . . . . 0.0 111.021 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.758 ' CB ' HD12 ' A' ' 39' ' ' LEU . 6.3 m-70 -89.96 147.8 23.49 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.464 1.102 . . . . 0.0 109.644 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.798 ' O ' HD13 ' A' ' 39' ' ' LEU . . . -90.11 128.48 36.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.103 . . . . 0.0 109.29 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.619 ' OD1' HD11 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -89.63 152.67 21.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.357 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.588 ' CD2' ' OE1' ' A' ' 56' ' ' GLU . 15.3 m-30 -114.83 179.17 4.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 111.016 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.583 HD13 HD13 ' A' ' 6' ' ' ILE . 4.3 mt -66.7 -30.67 70.97 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.4 1.063 . . . . 0.0 109.275 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.578 ' N ' HD21 ' A' ' 52' ' ' ASN . . . -68.81 -8.7 57.89 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.413 1.071 . . . . 0.0 111.005 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 17' ' ' SER . 0.7 OUTLIER 71.02 49.66 0.34 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 0.743 . . . . 0.0 110.293 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.702 ' OD2' ' HB2' ' A' ' 21' ' ' ALA . 2.3 p30 -150.08 159.37 44.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 0.0 109.318 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.798 HD13 ' O ' ' A' ' 32' ' ' ALA . 0.7 OUTLIER -110.86 125.13 53.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.944 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.874 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.2 OUTLIER -102.63 18.31 21.62 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.469 1.105 . . . . 0.0 110.921 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 12.3 t80 -109.83 -0.01 18.55 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.126 . . . . 0.0 111.072 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 4.0 p -97.69 -53.29 3.47 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.442 1.089 . . . . 0.0 108.271 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.426 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 82.0 m -110.0 -53.1 2.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.462 ' OD2' ' O ' ' A' ' 44' ' ' ASP . 0.5 OUTLIER 56.86 15.04 2.07 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 0.0 109.329 -179.935 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.595 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.3 OUTLIER -103.88 -59.84 3.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.478 1.111 . . . . 0.0 109.332 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.718 ' O ' HD23 ' A' ' 22' ' ' LEU . 18.1 t -96.43 -10.06 28.42 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.526 1.141 . . . . 0.0 108.319 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.624 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.16 169.93 8.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.308 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.874 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 79.44 64.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.433 1.083 . . . . 0.0 109.284 179.949 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.412 ' HG2' ' CE ' ' A' ' 51' ' ' MET . 4.9 tt0 -86.57 147.17 26.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.538 1.149 . . . . 0.0 110.251 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 82.5 m-85 -75.71 0.07 19.06 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.553 1.158 . . . . 0.0 111.021 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.412 ' CE ' ' HG2' ' A' ' 49' ' ' GLU . 0.1 OUTLIER -68.72 -23.36 64.35 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 0.0 110.984 179.998 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.578 HD21 ' N ' ' A' ' 36' ' ' GLY . 1.7 m120 -87.98 168.92 12.43 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.588 1.18 . . . . 0.0 109.292 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.448 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -93.29 145.08 24.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.523 1.14 . . . . 0.0 111.014 179.964 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 2.5 mmt -49.67 -35.01 20.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.531 1.144 . . . . 0.0 111.013 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.0 -34.99 2.69 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.588 ' OE1' ' CD2' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -45.25 -35.31 3.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.448 1.092 . . . . 0.0 110.26 -179.964 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -65.0 -54.85 24.01 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.465 1.103 . . . . 0.0 109.275 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -61.1 -35.02 75.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.543 1.152 . . . . 0.0 110.994 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.49 ' C ' ' CD ' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -45.06 -46.96 11.79 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.608 1.192 . . . . 0.0 109.323 -179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.424 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 3.7 t60 -64.64 -55.09 22.4 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.545 1.153 . . . . 0.0 109.616 179.923 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 93.2 m -54.38 -35.19 62.56 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.547 1.154 . . . . 0.0 110.376 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.663 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.4 -56.72 12.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.077 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.525 HH21 ' H ' ' A' ' 33' ' ' ASP . 18.0 ptt85 -73.13 8.15 1.78 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.495 1.122 . . . . 0.0 110.284 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.434 ' H ' ' C ' ' A' ' 62' ' ' ALA . 15.9 t-160 -75.14 -64.69 1.0 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.618 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.0 p30 -115.08 -45.63 2.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.656 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.4 p -95.11 -159.21 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.567 1.167 . . . . 0.0 109.311 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.656 ' N ' HG13 ' A' ' 66' ' ' VAL . 0.5 OUTLIER -138.4 132.63 31.74 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.663 ' CB ' ' HB1' ' A' ' 62' ' ' ALA . 1.5 tp10 -143.81 140.06 29.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.712 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 130.33 35.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.579 ' O ' HD13 ' A' ' 71' ' ' ILE . 4.7 t-80 -144.69 140.02 28.34 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.482 1.114 . . . . 0.0 109.593 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.981 HD12 ' HA ' ' A' ' 5' ' ' ASN . 50.1 mm -134.95 130.01 51.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -145.06 139.91 27.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.598 1.186 . . . . 0.0 109.355 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.99 130.01 5.32 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.455 1.097 . . . . 0.0 110.922 -179.918 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.0 t30 -144.98 139.93 27.84 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.542 0.79 . . . . 0.0 109.232 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.442 ' O ' ' CG ' ' A' ' 75' ' ' TYR . 2.1 t80 -66.29 -6.69 14.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 111.002 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 4.8 tm0? -107.65 -4.35 18.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.498 1.124 . . . . 0.0 110.332 179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -44.91 -65.17 0.56 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.456 1.098 . . . . 0.0 109.292 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . 0.522 ' O ' ' HG3' ' A' ' 79' ' ' ARG . . . 156.6 33.07 0.02 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.491 1.119 . . . . 0.0 111.024 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . 0.522 ' HG3' ' O ' ' A' ' 78' ' ' GLY . 0.1 OUTLIER 48.07 39.17 10.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.518 0.775 . . . . 0.0 110.238 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -115.05 119.91 38.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 0.0 109.371 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.81 ' C ' HD22 ' A' ' 82' ' ' LEU . 30.6 t -117.92 110.02 29.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.466 1.104 . . . . 0.0 109.346 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.81 HD22 ' C ' ' A' ' 81' ' ' VAL . 1.5 mm? -124.88 119.88 30.09 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.116 . . . . 0.0 109.337 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -115.14 113.48 24.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.554 1.159 . . . . 0.0 109.27 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.41 ' CG ' ' OE1' ' A' ' 37' ' ' GLU . 1.9 mmtp -124.59 120.01 30.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.422 1.076 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 1.7 t30 -115.05 119.12 35.38 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.524 1.14 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.05 120.02 4.83 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.531 1.144 . . . . 0.0 110.995 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.5 tm-20 -124.07 119.9 30.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 110.279 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 27.4 t70 -135.08 119.07 17.42 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 0.0 109.294 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.574 ' O ' HD22 ' A' ' 90' ' ' LEU . 22.1 ptt85 -133.87 140.97 47.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 110.331 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.574 HD22 ' O ' ' A' ' 89' ' ' ARG . 0.5 OUTLIER -138.46 143.17 39.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.115 . . . . 0.0 109.359 179.935 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -61.49 -13.97 25.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.323 -179.939 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.6 m-85 -72.27 -8.18 53.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.998 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.421 ' O ' ' CZ ' ' A' ' 96' ' ' PHE . 14.5 m-85 -104.12 136.35 43.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.478 ' HA ' ' CE2' ' A' ' 96' ' ' PHE . 7.8 p -102.36 -7.94 9.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 109.334 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 43.1 tttp -90.94 -46.16 8.33 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.156 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.478 ' CE2' ' HA ' ' A' ' 94' ' ' VAL . 31.9 m-85 61.54 76.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.425 1.078 . . . . 0.0 110.973 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -99.73 108.76 3.59 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.484 1.115 . . . . 0.0 110.919 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 145.17 31.32 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.603 1.844 . . . . 0.0 111.02 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -113.16 71.99 0.22 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.481 1.113 . . . . 0.0 110.994 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -99.63 170.66 8.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 0.73 . . . . 0.0 109.291 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 7.4 p -64.26 -40.26 88.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.448 1.093 . . . . 0.0 109.314 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.412 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 0.1 OUTLIER -64.94 -39.21 84.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.276 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.424 ' O ' ' HB3' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -65.04 -54.94 22.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 109.305 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.685 ' CD ' HG11 ' A' ' 7' ' ' VAL . 1.6 pt-20 -57.29 -35.85 70.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.551 1.157 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.58 ' CD2' ' HB2' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -51.56 -35.13 39.79 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.525 1.141 . . . . 0.0 110.987 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.507 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -53.75 -22.77 9.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.488 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -34.61 -39.14 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 109.279 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.488 HG22 HG23 ' A' ' 107' ' ' ILE . 9.0 t -163.92 -42.84 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 0.0 110.368 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.58 ' HB2' ' CD2' ' A' ' 105' ' ' PHE . 90.6 m-20 . . . . . 0 C--N 1.324 -0.541 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 8.9 mtm . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.512 0.196 . . . . 0.0 110.963 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -123.3 139.99 53.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 110.035 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -140.86 133.4 28.58 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.315 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.802 ' O ' HD12 ' A' ' 71' ' ' ILE . 7.2 p -114.91 139.53 40.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 109.325 -179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.48 ' HB3' HG23 ' A' ' 101' ' ' VAL . 21.2 m-80 -127.8 115.04 18.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.974 HG21 ' HB2' ' A' ' 35' ' ' LEU . 0.5 OUTLIER -136.65 116.62 16.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 109.238 -179.952 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.403 ' HA ' HD12 ' A' ' 69' ' ' LEU . 2.7 p -143.86 124.69 9.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.461 1.101 . . . . 0.0 109.347 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.832 ' HB ' HH21 ' A' ' 63' ' ' ARG . 28.1 t -129.59 118.6 45.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.511 1.132 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -119.81 111.47 18.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.469 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 78.28 59.01 3.0 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.492 1.12 . . . . 0.0 111.04 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CZ ' ' HB3' ' A' ' 29' ' ' ASP . 45.4 ttp85 33.44 59.82 0.49 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.532 0.783 . . . . 0.0 110.327 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.529 ' H ' HG13 ' A' ' 8' ' ' VAL . 20.1 pt-20 -111.84 140.73 46.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.466 1.104 . . . . 0.0 110.26 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -133.4 141.01 47.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -112.75 -5.11 24.24 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.537 1.148 . . . . 0.0 111.02 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.4 p -130.31 179.99 5.58 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.434 0.726 . . . . 0.0 110.045 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 21.4 mttm -86.09 9.95 15.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.45 1.094 . . . . 0.0 109.316 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.406 ' HB2' ' C ' ' A' ' 37' ' ' GLU . 47.5 p -44.24 -27.48 0.42 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.139 . . . . 0.0 109.977 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.772 ' O ' HD22 ' A' ' 39' ' ' LEU . 1.5 mttt -51.25 -34.11 31.11 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.564 1.165 . . . . 0.0 109.335 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.402 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -88.99 -99.38 1.01 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.488 1.117 . . . . 0.0 110.963 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.526 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 2.3 m -123.16 168.63 12.17 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 108.261 -1.015 . . . . 0.0 108.261 -179.944 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.466 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -65.66 -50.78 63.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.277 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.653 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.7 tm? -65.03 -56.26 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.653 ' HB2' HD13 ' A' ' 22' ' ' LEU . 3.2 t -134.49 171.58 14.11 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 108.281 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -168.13 89.34 0.1 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 110.967 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -90.95 -21.18 21.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 0.743 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -91.81 144.95 24.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 110.459 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 32.8 p-90 -141.86 130.04 22.18 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.507 ' N ' ' NE2' ' A' ' 31' ' ' HIS . . . -153.85 172.8 32.56 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.582 1.176 . . . . 0.0 110.939 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.473 ' HB3' ' CZ ' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -110.11 -26.0 9.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 0.75 . . . . 0.0 109.244 -179.996 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 37.0 m-85 -58.91 -22.37 59.52 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.147 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.507 ' NE2' ' N ' ' A' ' 28' ' ' GLY . 0.8 OUTLIER -103.67 158.7 16.2 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.493 1.12 . . . . 0.0 109.562 -179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -128.57 137.71 51.85 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.276 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 20.1 p-10 -94.65 163.38 13.4 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.522 1.139 . . . . 0.0 109.285 -179.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.572 ' CD1' ' HA ' ' A' ' 57' ' ' ALA . 15.4 m-85 -107.48 -179.97 4.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.56 1.163 . . . . 0.0 111.027 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.974 ' HB2' HG21 ' A' ' 6' ' ' ILE . 1.1 pp -65.37 -12.31 50.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 109.222 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -79.62 4.69 63.52 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.462 1.101 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.406 ' C ' ' HB2' ' A' ' 17' ' ' SER . 2.2 mt-10 55.66 45.04 25.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 0.777 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.466 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.7 OUTLIER -144.98 174.18 11.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.475 1.109 . . . . 0.0 109.271 -179.941 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.772 HD22 ' O ' ' A' ' 18' ' ' LYS . 1.1 tt -144.61 117.95 9.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 0.0 109.304 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.738 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.1 OUTLIER -105.1 27.81 7.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 0.0 110.965 -179.944 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.405 ' HD1' ' CE1' ' A' ' 40' ' ' PHE . 0.2 OUTLIER -107.93 -7.33 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.562 1.164 . . . . 0.0 110.993 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.492 ' SG ' ' N ' ' A' ' 43' ' ' CYS . 19.7 p -109.98 -47.07 3.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 108.343 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.492 ' N ' ' SG ' ' A' ' 42' ' ' CYS . 1.5 m -110.03 -60.03 1.85 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.543 1.152 . . . . 0.0 108.328 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.431 ' CG ' ' C ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 58.75 14.97 3.47 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.567 1.167 . . . . 0.0 109.32 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.493 HD13 ' HA ' ' A' ' 45' ' ' ILE . 7.9 mm -104.1 -62.29 2.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.454 1.096 . . . . 0.0 109.257 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 21.1 p -95.08 -9.87 32.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.544 1.152 . . . . 0.0 108.323 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.62 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.82 169.92 8.9 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.453 1.096 . . . . 0.0 109.31 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.738 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.1 65.04 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.276 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -84.08 133.71 34.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.269 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.407 ' O ' ' O ' ' A' ' 52' ' ' ASN . 24.8 t80 -75.0 -17.84 60.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 111.015 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 2.9 ttp -46.7 -24.9 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.429 1.081 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.407 ' O ' ' O ' ' A' ' 50' ' ' PHE . 8.0 m120 -93.67 -177.32 4.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 109.307 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.614 ' SD ' HD21 ' A' ' 35' ' ' LEU . 0.0 OUTLIER -89.04 154.11 20.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 110.975 179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -61.78 -35.24 77.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.58 1.175 . . . . 0.0 111.006 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -44.99 -35.11 2.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.465 1.103 . . . . 0.0 109.272 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.479 ' HA ' HD23 ' A' ' 35' ' ' LEU . 8.5 pt-20 -45.63 -39.52 7.85 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 110.299 -179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.572 ' HA ' ' CD1' ' A' ' 34' ' ' PHE . . . -64.95 -55.05 21.48 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.581 1.176 . . . . 0.0 109.303 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.519 ' O ' ' N ' ' A' ' 61' ' ' THR . 20.4 m-85 -60.63 -35.0 75.09 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.977 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.52 ' O ' ' NH1' ' A' ' 63' ' ' ARG . 0.0 OUTLIER -46.17 -35.17 4.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 109.336 -179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.457 ' N ' ' HG3' ' A' ' 59' ' ' LYS . 0.0 OUTLIER -64.3 -34.94 79.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.633 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.565 ' HA ' ' HB2' ' A' ' 64' ' ' HIS . 93.1 m -57.24 -34.91 69.08 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.436 1.085 . . . . 0.0 110.341 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.693 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -59.08 -57.15 14.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.537 1.148 . . . . 0.0 109.264 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.832 HH21 ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -74.74 10.04 1.57 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.397 1.061 . . . . 0.0 110.351 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.565 ' HB2' ' HA ' ' A' ' 61' ' ' THR . 1.2 t60 -74.98 -63.15 1.32 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.384 1.053 . . . . 0.0 109.611 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.654 ' ND2' HG13 ' A' ' 66' ' ' VAL . 2.2 p-10 -115.0 -56.77 2.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.654 HG13 ' ND2' ' A' ' 65' ' ' ASN . 10.9 m -94.95 -153.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.486 1.116 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.466 ' N ' HG23 ' A' ' 66' ' ' VAL . 17.3 m-20 -135.71 130.0 33.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 109.291 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.733 ' C ' HD22 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -145.03 139.95 27.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 110.287 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.733 HD22 ' C ' ' A' ' 68' ' ' GLU . 2.8 mm? -134.92 132.5 38.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.458 1.099 . . . . 0.0 109.371 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.602 ' CD2' ' OE2' ' A' ' 68' ' ' GLU . 11.7 m-70 -144.32 139.96 28.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.592 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.802 HD12 ' O ' ' A' ' 4' ' ' VAL . 1.1 mm -135.04 139.09 47.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -144.3 140.06 28.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.135 . . . . 0.0 109.279 -179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 130.59 5.51 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.507 1.129 . . . . 0.0 110.996 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 23.6 m-20 -144.73 139.93 28.22 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.461 0.742 . . . . 0.0 109.278 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 18.7 p90 -66.78 -7.21 19.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 110.963 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -111.46 -5.0 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 110.261 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 6.9 tt -51.06 -45.64 61.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . 0.531 ' O ' ' CB ' ' A' ' 79' ' ' ARG . . . 149.65 -17.89 1.12 Allowed Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.478 1.111 . . . . 0.0 110.972 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . 0.531 ' CB ' ' O ' ' A' ' 78' ' ' GLY . 0.0 OUTLIER 86.39 52.97 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.534 0.785 . . . . 0.0 110.281 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.6 m-80 -115.73 120.05 38.07 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -114.98 110.12 30.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.488 1.117 . . . . 0.0 109.263 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.457 ' HB2' HG23 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -125.07 120.0 30.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 179.949 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -114.97 110.01 18.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 0.0 109.276 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.487 ' HE2' ' CG2' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -125.02 120.02 30.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.439 ' ND2' ' HB ' ' A' ' 101' ' ' VAL . 4.0 m120 -114.96 114.25 25.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.418 ' O ' ' OE1' ' A' ' 12' ' ' GLU . . . -115.01 119.93 4.8 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 5.0 pt-20 -124.23 119.66 30.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.53 0.782 . . . . 0.0 110.304 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 19.9 t0 -133.65 127.42 32.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.404 ' O ' HD22 ' A' ' 90' ' ' LEU . 1.2 ptm180 -147.63 125.9 12.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.404 HD22 ' O ' ' A' ' 89' ' ' ARG . 4.3 mm? -121.96 152.93 39.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 109.306 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 ptt180 -63.46 -30.23 71.39 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.337 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -58.2 -29.97 66.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.526 1.141 . . . . 0.0 111.097 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -88.07 144.88 26.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 110.935 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.0 t -100.56 -19.55 5.88 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.524 1.14 . . . . 0.0 109.29 179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.619 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -88.22 -42.77 12.07 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.561 1.163 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.619 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 30.5 p90 34.86 66.96 0.27 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 0.0 110.984 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -98.4 109.93 3.91 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.544 1.152 . . . . 0.0 110.984 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 105.85 2.16 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.018 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -75.13 86.97 0.79 Allowed Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.503 1.127 . . . . 0.0 111.055 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -96.97 177.49 5.59 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.591 0.818 . . . . 0.0 109.303 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.48 HG23 ' HB3' ' A' ' 5' ' ' ASN . 0.8 OUTLIER -61.42 -37.12 77.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.198 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.542 HG23 ' HD3' ' A' ' 103' ' ' LYS . 14.7 tt -62.44 -37.49 78.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.232 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.542 ' HD3' HG23 ' A' ' 102' ' ' ILE . 4.7 mmtm -65.02 -35.6 81.69 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.466 ' HG3' ' N ' ' A' ' 105' ' ' PHE . 0.3 OUTLIER -47.08 -37.48 9.66 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 110.255 -179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.573 ' CD1' ' HB2' ' A' ' 109' ' ' ASP . 0.1 OUTLIER -48.05 -35.05 10.49 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.486 1.116 . . . . 0.0 111.055 179.964 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.4 ' O ' ' C ' ' A' ' 107' ' ' ILE . 1.4 pttp -47.1 -25.54 0.88 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.543 1.152 . . . . 0.0 109.302 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.489 HD12 ' H ' ' A' ' 71' ' ' ILE . 0.1 OUTLIER -39.97 -42.05 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 109.341 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.4 ' O ' ' C ' ' A' ' 109' ' ' ASP . 23.2 p -136.37 -45.59 0.62 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.454 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.573 ' HB2' ' CD1' ' A' ' 105' ' ' PHE . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.407 1.067 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 CA-C-O 120.501 0.191 . . . . 0.0 110.998 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -140.81 121.8 14.59 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 109.948 -179.928 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.589 ' H ' HG12 ' A' ' 81' ' ' VAL . 48.8 mt-10 -142.58 138.7 30.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 p -115.02 127.54 72.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.155 . . . . 0.0 109.287 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.633 ' HB3' HD12 ' A' ' 71' ' ' ILE . 7.4 p30 -144.98 119.11 9.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.324 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.685 HD13 ' HB2' ' A' ' 35' ' ' LEU . 1.5 mp -140.98 126.74 19.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.488 1.117 . . . . 0.0 109.309 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 1.7 m -124.99 125.33 69.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.466 1.104 . . . . 0.0 109.28 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.45 HG11 ' NE ' ' A' ' 63' ' ' ARG . 93.3 t -114.97 115.77 50.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.417 1.073 . . . . 0.0 109.288 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 54.2 m-80 -115.61 109.99 18.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 109.318 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.465 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 85.32 40.66 7.78 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.465 ' C ' ' O ' ' A' ' 10' ' ' GLY . 0.5 OUTLIER 33.06 58.58 0.46 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 0.765 . . . . 0.0 110.335 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 11.9 tt0 -101.21 123.2 44.96 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -131.16 170.67 14.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.447 1.092 . . . . 0.0 109.316 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 178.93 51.34 0.08 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.425 1.078 . . . . 0.0 111.057 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -154.02 -179.94 8.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 0.771 . . . . 0.0 109.951 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.92 8.45 15.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -46.58 -35.57 5.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.514 1.134 . . . . 0.0 110.011 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.519 ' O ' HD22 ' A' ' 39' ' ' LEU . 5.1 mttp -51.12 -24.65 4.23 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.481 ' O ' ' CB ' ' A' ' 39' ' ' LEU . . . -86.98 -138.89 5.6 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.439 1.087 . . . . 0.0 111.002 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.569 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 61.5 m -103.48 171.7 7.22 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.35 -0.981 . . . . 0.0 108.35 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.478 ' HB2' ' OD2' ' A' ' 38' ' ' ASP . . . -69.01 -57.17 5.81 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.757 HD13 ' HB2' ' A' ' 23' ' ' CYS . 1.8 tm? -52.07 -58.63 5.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.757 ' HB2' HD13 ' A' ' 22' ' ' LEU . 0.5 OUTLIER -137.07 163.59 30.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 108.317 179.996 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -129.89 88.79 0.3 Allowed Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.545 1.153 . . . . 0.0 110.947 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.15 -14.84 14.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.556 0.797 . . . . 0.0 109.236 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.549 HG21 ' SG ' ' A' ' 42' ' ' CYS . 92.6 m -111.98 172.86 6.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 0.0 110.418 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.479 ' N ' HG22 ' A' ' 26' ' ' THR . 0.9 OUTLIER -145.9 141.08 27.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 108.025 179.947 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.521 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -135.27 136.99 8.87 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.57 1.168 . . . . 0.0 110.944 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 20.3 m-20 -108.61 -28.78 9.09 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 0.718 . . . . 0.0 109.274 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.559 ' HE1' ' HE2' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -97.92 0.14 45.98 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.529 1.143 . . . . 0.0 111.029 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.858 ' HB2' HD21 ' A' ' 39' ' ' LEU . 3.1 m-70 -89.93 168.17 12.24 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.396 1.06 . . . . 0.0 109.636 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.755 ' HB1' ' CD2' ' A' ' 60' ' ' HIS . . . -117.74 150.76 38.55 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 1.116 . . . . 0.0 109.249 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.445 ' OD1' ' CD1' ' A' ' 39' ' ' LEU . 0.0 OUTLIER -145.99 141.16 27.42 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 109.354 179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.624 ' CZ ' ' OD1' ' A' ' 38' ' ' ASP . 0.1 OUTLIER -90.56 179.86 5.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.451 1.095 . . . . 0.0 110.95 -179.888 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.685 ' HB2' HD13 ' A' ' 6' ' ' ILE . 0.3 OUTLIER -51.1 -20.84 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.571 ' N ' HD12 ' A' ' 35' ' ' LEU . . . -63.21 -8.52 24.54 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.494 1.121 . . . . 0.0 110.946 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 6.9 mm-40 52.3 57.46 6.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 0.773 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.624 ' OD1' ' CZ ' ' A' ' 34' ' ' PHE . 0.0 OUTLIER -150.15 148.9 29.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.858 HD21 ' HB2' ' A' ' 31' ' ' HIS . 1.6 tp -107.76 120.03 41.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.997 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 39.1 p90 -104.32 -21.93 13.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 110.994 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -76.78 -0.58 24.35 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 0.0 111.034 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.568 ' HB2' HD23 ' A' ' 39' ' ' LEU . 1.4 t -95.04 -58.83 2.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 0.0 108.342 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.835 ' SG ' HD12 ' A' ' 45' ' ' ILE . 0.8 OUTLIER -106.17 -58.28 1.94 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 0.0 108.306 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 2.1 t0 71.36 15.39 6.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.286 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.835 HD12 ' SG ' ' A' ' 43' ' ' CYS . 13.2 mt -103.95 -62.56 2.05 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.548 0 O-C-N 124.599 1.187 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.2 p -96.61 -10.53 26.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 108.266 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.569 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.46 169.62 8.96 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.305 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.997 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 70.19 64.79 0.22 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.437 1.085 . . . . 0.0 109.305 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -84.19 149.13 26.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.268 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 11.1 t80 -75.0 -1.25 21.84 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 0.0 111.074 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -63.93 -30.63 71.69 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 24.3 m120 -104.57 158.99 16.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.267 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.459 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.3 OUTLIER -87.65 163.52 16.52 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 111.039 179.94 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.06 -48.07 75.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 110.984 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.401 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 0.4 OUTLIER -44.94 -35.11 2.7 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 179.969 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.526 ' CD ' HD21 ' A' ' 35' ' ' LEU . 3.6 mm-40 -47.42 -51.2 20.7 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 60' ' ' HIS . . . -64.95 -38.59 91.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.554 1.159 . . . . 0.0 109.242 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.401 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 0.8 OUTLIER -45.0 -39.21 5.36 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.401 1.063 . . . . 0.0 110.98 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -54.21 -35.01 61.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.379 179.949 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.755 ' CD2' ' HB1' ' A' ' 32' ' ' ALA . 0.0 OUTLIER -57.83 -46.47 84.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.582 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.411 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 24.9 m -52.89 -43.88 66.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.482 1.114 . . . . 0.0 110.412 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.743 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -77.7 -33.42 53.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.45 ' NE ' HG11 ' A' ' 8' ' ' VAL . 0.1 OUTLIER -69.78 0.56 5.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.515 1.135 . . . . 0.0 110.267 179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -78.32 -56.76 4.2 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.588 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -115.1 -46.57 2.9 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.236 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.457 ' C ' ' O ' ' A' ' 62' ' ' ALA . 0.4 OUTLIER -94.97 -153.05 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.423 1.077 . . . . 0.0 109.36 179.998 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.403 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.0 OUTLIER -141.63 139.44 33.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.795 ' C ' HD13 ' A' ' 69' ' ' LEU . 0.1 OUTLIER -136.49 139.97 42.69 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.515 1.134 . . . . 0.0 110.308 -179.954 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.797 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -135.01 130.02 35.05 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.481 1.113 . . . . 0.0 109.228 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.512 ' HA ' HD13 ' A' ' 107' ' ' ILE . 41.0 m-70 -144.98 140.13 27.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.533 1.146 . . . . 0.0 109.562 179.918 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.684 ' CG2' HD11 ' A' ' 107' ' ' ILE . 2.9 tt -135.1 129.91 51.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 109.31 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 25.9 m-20 -144.94 140.0 27.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 0.0 109.352 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.95 130.01 5.33 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.576 1.172 . . . . 0.0 110.983 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 1.1 t30 -145.0 136.36 25.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 0.783 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 13.5 m-85 -63.27 -11.72 23.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 111.078 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 41.1 mt-30 -113.02 -4.49 13.86 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.555 1.159 . . . . 0.0 110.351 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -55.28 -28.14 51.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.317 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 130.64 -2.37 5.67 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.448 1.093 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 4.8 mtp180 65.18 52.52 1.46 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 0.725 . . . . 0.0 110.306 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 27.9 p-10 -116.7 120.02 37.3 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.589 HG12 ' H ' ' A' ' 3' ' ' GLU . 27.7 m -114.99 110.0 30.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.339 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.593 ' HB3' HD11 ' A' ' 6' ' ' ILE . 3.2 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.898 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -114.92 113.55 24.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.65 ' N ' HD22 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -123.44 119.7 30.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.441 1.088 . . . . 0.0 109.24 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 4.7 p30 -115.04 116.7 28.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.118 . . . . 0.0 109.337 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.54 111.04 2.36 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.504 1.127 . . . . 0.0 111.005 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 11.9 mt-10 -124.09 119.5 29.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 0.755 . . . . 0.0 110.314 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -126.28 113.92 17.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.426 1.079 . . . . 0.0 109.316 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -156.02 153.94 30.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 43.0 mt -126.18 171.51 10.82 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.482 1.113 . . . . 0.0 109.356 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.39 -33.06 41.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.53 1.144 . . . . 0.0 110.335 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 5.0 m-30 -53.33 -31.71 45.6 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 111.019 179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 3.2 m-30 -85.52 147.51 26.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.517 1.136 . . . . 0.0 110.985 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 73.1 t -112.5 -11.94 11.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.44 1.087 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.592 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -87.51 -34.41 18.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 109.371 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.592 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 34.6 p90 39.73 54.04 2.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 111.08 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -177.96 69.02 0.08 OUTLIER Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.468 1.105 . . . . 0.0 110.993 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -35.51 3.06 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.508 1.794 . . . . 0.0 110.943 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -156.11 96.89 0.16 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.524 1.14 . . . . 0.0 110.976 -179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -104.05 165.07 11.28 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 0.747 . . . . 0.0 109.293 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 1.6 p -58.3 -35.16 52.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.585 1.178 . . . . 0.0 109.239 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.688 HG23 ' HE2' ' A' ' 103' ' ' LYS . 4.9 tt -61.76 -35.08 65.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.361 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.688 ' HE2' HG23 ' A' ' 102' ' ' ILE . 0.0 OUTLIER -63.48 -35.25 79.85 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 109.295 -179.97 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.51 ' O ' HG12 ' A' ' 107' ' ' ILE . 1.2 tp10 -57.61 -36.85 72.33 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.517 1.136 . . . . 0.0 110.259 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.624 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.0 OUTLIER -63.53 -34.93 78.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.427 1.079 . . . . 0.0 111.025 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.624 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 35.8 mtmt -58.99 -47.4 85.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.805 HD12 HG23 ' A' ' 108' ' ' THR . 0.8 OUTLIER -37.77 -32.5 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.486 1.116 . . . . 0.0 109.26 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.805 HG23 HD12 ' A' ' 107' ' ' ILE . 2.9 p -154.38 -72.05 0.13 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.552 1.158 . . . . 0.0 110.411 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.519 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 0.0 109.287 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.503 0.192 . . . . 0.0 111.004 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -144.86 112.03 6.0 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.438 1.086 . . . . 0.0 109.991 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.413 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 0.0 OUTLIER -142.5 137.7 30.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.473 1.108 . . . . 0.0 110.285 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.73 HG23 ' HB2' ' A' ' 82' ' ' LEU . 3.8 p -115.75 131.53 67.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -144.6 132.84 21.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.528 1.143 . . . . 0.0 109.255 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.425 ' CG1' ' HG2' ' A' ' 84' ' ' LYS . 0.6 OUTLIER -143.8 138.06 24.92 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.269 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 2.3 p -142.17 122.66 11.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.458 ' HB ' ' NE ' ' A' ' 63' ' ' ARG . 72.3 t -125.65 125.61 68.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 109.306 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.414 ' ND2' ' O ' ' A' ' 86' ' ' GLY . 4.7 m-80 -115.05 116.6 28.69 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.595 1.184 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.468 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 77.06 42.83 18.57 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.49 1.119 . . . . 0.0 110.935 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.468 ' C ' ' O ' ' A' ' 10' ' ' GLY . 2.5 ptt-85 32.54 50.45 0.19 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 0.759 . . . . 0.0 110.351 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -122.48 136.87 54.99 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 110.301 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.47 141.25 39.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 109.384 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -127.2 27.6 4.75 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.518 1.136 . . . . 0.0 111.011 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.9 p -143.16 177.82 8.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 0.776 . . . . 0.0 110.032 -179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.411 ' C ' ' N ' ' A' ' 18' ' ' LYS . 2.5 mttm -63.99 -13.9 49.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 109.321 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 58.2 p -46.61 -24.11 0.49 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 109.96 -179.921 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.411 ' N ' ' C ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -50.63 -51.56 47.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.44 1.087 . . . . 0.0 109.34 179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -70.51 -112.23 0.04 OUTLIER Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.445 1.09 . . . . 0.0 110.963 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.616 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 4.0 m -126.61 171.73 10.88 Favored 'General case' 0 C--N 1.324 -0.53 0 N-CA-C 108.271 -1.011 . . . . 0.0 108.271 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.751 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -71.47 -11.03 60.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 32.5 tp -96.98 -59.97 1.68 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.444 1.09 . . . . 0.0 109.329 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.406 ' O ' ' O ' ' A' ' 20' ' ' CYS . 1.8 p -118.26 176.07 5.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 0.0 108.307 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -145.24 57.71 0.52 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.553 1.158 . . . . 0.0 111.043 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -107.17 -9.13 16.22 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 0.748 . . . . 0.0 109.279 -179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 m -108.09 160.34 15.88 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.54 1.15 . . . . 0.0 110.46 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 35.7 p-90 -124.1 155.06 39.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.518 1.136 . . . . 0.0 108.044 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.418 ' HA3' ' CD2' ' A' ' 39' ' ' LEU . . . -152.5 64.87 0.36 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.558 1.162 . . . . 0.0 110.982 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 10.0 t0 -58.63 -53.1 62.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 0.76 . . . . 0.0 109.321 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.7 OUTLIER -74.42 -0.76 18.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.523 ' CG ' ' HB3' ' A' ' 41' ' ' PHE . 41.7 m170 -90.47 165.7 13.66 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.113 . . . . 0.0 109.645 179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -95.26 151.12 19.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 109.364 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 t70 -93.31 154.0 18.24 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.485 1.116 . . . . 0.0 109.293 -179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.579 ' CE2' ' HA3' ' A' ' 36' ' ' GLY . 33.4 t80 -113.75 142.55 45.91 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.482 1.114 . . . . 0.0 110.996 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.548 HD12 ' HA ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -49.72 -37.43 29.25 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.286 179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.579 ' HA3' ' CE2' ' A' ' 34' ' ' PHE . . . -58.57 -14.5 21.52 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.503 1.127 . . . . 0.0 111.031 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.487 ' CB ' ' O ' ' A' ' 36' ' ' GLY . 5.0 tt0 84.79 43.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 0.778 . . . . 0.0 110.281 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.751 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -149.99 178.02 9.32 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.508 1.13 . . . . 0.0 109.384 179.938 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.427 ' CD2' ' HB2' ' A' ' 31' ' ' HIS . 2.2 mp -119.84 118.71 31.5 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.295 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.888 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 42.2 p90 -104.89 26.43 9.22 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.523 ' HB3' ' CG ' ' A' ' 31' ' ' HIS . 0.1 OUTLIER -109.49 -0.05 19.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 110.966 -179.927 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.7 m -98.44 -60.07 1.62 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.516 1.135 . . . . 0.0 108.279 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.745 ' HB3' HG22 ' A' ' 45' ' ' ILE . 72.3 m -110.1 -59.97 1.86 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 108.294 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . 23.9 t70 68.92 19.15 8.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.558 1.161 . . . . 0.0 109.268 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.745 HG22 ' HB3' ' A' ' 43' ' ' CYS . 1.3 tt -104.13 -53.3 7.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.478 ' N ' HG23 ' A' ' 45' ' ' ILE . 31.0 p -99.88 -16.75 17.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 108.272 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.616 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.02 169.46 9.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 109.238 -179.919 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.888 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 76.55 65.12 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.269 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -83.99 152.1 24.63 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.525 1.141 . . . . 0.0 110.273 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.2 p90 -83.0 2.04 36.85 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.459 1.099 . . . . 0.0 111.027 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -55.02 -16.2 2.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 111.006 -179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -101.16 -179.3 4.0 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.112 . . . . 0.0 109.261 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.503 ' O ' ' CG ' ' A' ' 56' ' ' GLU . 1.1 ttm -96.34 172.81 7.72 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 110.988 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -56.72 -35.12 68.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.562 1.164 . . . . 0.0 111.023 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 11.6 m-20 -44.96 -34.95 2.63 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.548 ' HA ' HD12 ' A' ' 35' ' ' LEU . 0.9 OUTLIER -45.02 -42.57 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 1.101 . . . . 0.0 110.252 179.992 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.79 -51.46 62.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.273 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -48.62 -35.0 12.71 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.577 1.173 . . . . 0.0 110.997 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.451 ' O ' ' HB3' ' A' ' 62' ' ' ALA . 26.9 mmmt -44.97 -55.0 5.9 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.126 . . . . 0.0 109.276 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.409 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.1 OUTLIER -50.03 -54.96 16.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 109.638 179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.8 m -59.32 -34.93 72.94 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 110.428 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.586 ' HB2' ' OE2' ' A' ' 68' ' ' GLU . . . -60.79 -52.43 65.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.458 ' NE ' ' HB ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -87.79 9.83 20.47 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 110.277 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.409 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 11.7 t60 -75.59 -53.64 8.28 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.42 1.075 . . . . 0.0 109.568 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -114.62 -64.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.121 . . . . 0.0 109.255 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.75 HG13 ' N ' ' A' ' 67' ' ' ASP . 1.7 p -95.15 -152.96 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.75 ' N ' HG13 ' A' ' 66' ' ' VAL . 4.4 t0 -138.42 130.22 28.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.539 1.15 . . . . 0.0 109.309 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.586 ' OE2' ' HB2' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -142.73 139.96 31.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.124 . . . . 0.0 110.329 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.614 HD11 ' CG2' ' A' ' 107' ' ' ILE . 0.1 OUTLIER -134.96 131.32 37.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 109.3 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.405 ' N ' HD12 ' A' ' 69' ' ' LEU . 4.8 t60 -143.69 140.06 29.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.587 1.179 . . . . 0.0 109.609 179.938 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.551 HG21 ' CG ' ' A' ' 104' ' ' GLU . 0.1 OUTLIER -134.97 130.23 51.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.555 1.16 . . . . 0.0 109.292 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 37.5 m-20 -144.22 140.03 29.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.04 129.98 5.3 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.54 1.15 . . . . 0.0 111.018 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 14.8 t30 -144.39 139.48 28.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 0.781 . . . . 0.0 109.33 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -58.5 -13.9 6.66 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.555 1.16 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -99.9 -7.34 25.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.145 . . . . 0.0 110.308 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.5 ' C ' HD23 ' A' ' 77' ' ' LEU . 5.5 tt -50.32 -47.95 55.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.445 1.091 . . . . 0.0 109.309 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.06 29.65 0.15 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.428 1.08 . . . . 0.0 110.967 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 13.4 mtp180 48.1 47.69 18.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 0.762 . . . . 0.0 110.329 -179.899 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 47.4 m-20 -124.47 119.68 29.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.337 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.49 ' O ' HD23 ' A' ' 82' ' ' LEU . 2.9 p -116.87 110.56 31.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 109.261 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.73 ' HB2' HG23 ' A' ' 4' ' ' VAL . 20.7 mt -125.0 120.01 30.33 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.105 . . . . 0.0 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.6 HD11 HG11 ' A' ' 101' ' ' VAL . 5.4 tt -114.98 118.05 32.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.283 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.425 ' HG2' ' CG1' ' A' ' 6' ' ' ILE . 5.4 tptm -125.07 119.98 30.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.506 1.129 . . . . 0.0 109.304 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . . . . . . . . . 27.0 p-10 -114.96 117.43 30.6 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . 0.414 ' O ' ' ND2' ' A' ' 9' ' ' ASN . . . -117.44 120.08 4.66 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.605 1.191 . . . . 0.0 110.945 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -124.86 119.9 30.15 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.728 . . . . 0.0 110.349 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -114.92 116.27 28.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 109.342 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.27 154.5 34.74 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 110.268 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -151.39 157.08 41.95 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.52 1.137 . . . . 0.0 109.278 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.27 -33.39 75.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.443 1.09 . . . . 0.0 110.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -76.79 1.81 16.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 1.125 . . . . 0.0 111.046 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -98.67 150.55 21.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 0.0 110.975 -179.894 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 16.5 t -109.78 -10.73 11.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.281 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.589 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 1.8 tppp? -83.1 -54.09 5.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.476 1.11 . . . . 0.0 109.266 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.642 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 27.8 p90 34.46 59.23 0.65 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.501 1.126 . . . . 0.0 111.037 -179.946 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -89.43 122.4 6.46 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.58 1.175 . . . . 0.0 111.049 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.97 134.68 18.16 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.475 1.776 . . . . 0.0 110.983 -179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -114.8 83.3 0.33 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.401 1.063 . . . . 0.0 111.006 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.413 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -92.78 147.88 22.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 0.729 . . . . 0.0 109.274 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.6 HG11 HD11 ' A' ' 83' ' ' LEU . 17.3 m -47.74 -34.92 4.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 109.282 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -63.22 -41.22 91.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.487 ' CD ' ' HD3' ' A' ' 106' ' ' LYS . 0.3 OUTLIER -63.45 -35.03 79.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.503 1.127 . . . . 0.0 109.232 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.91 ' O ' HG23 ' A' ' 107' ' ' ILE . 1.7 tp10 -45.57 -51.39 12.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.549 1.156 . . . . 0.0 110.316 -179.943 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.435 ' CD1' ' HB3' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -47.1 -34.98 6.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.52 1.138 . . . . 0.0 111.012 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.56 ' O ' ' C ' ' A' ' 107' ' ' ILE . 3.5 pttm -55.72 -15.43 3.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.253 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.91 HG23 ' O ' ' A' ' 104' ' ' GLU . 5.2 pt -26.8 -48.47 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.513 1.133 . . . . 0.0 109.36 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.463 ' N ' ' O ' ' A' ' 106' ' ' LYS . 21.8 p -151.36 -50.9 0.12 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.444 1.09 . . . . 0.0 110.388 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.435 ' HB3' ' CD1' ' A' ' 105' ' ' PHE . 22.5 t0 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.456 1.098 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 3.3 ptt? . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.494 0.188 . . . . 0.0 111.029 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -119.1 130.28 55.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.499 1.124 . . . . 0.0 110.0 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.809 ' H ' HG22 ' A' ' 81' ' ' VAL . 0.0 OUTLIER -144.89 124.73 13.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.452 1.095 . . . . 0.0 110.347 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.7 p -130.7 122.23 52.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 109.31 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -143.27 131.25 21.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.521 1.138 . . . . 0.0 109.306 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.486 ' CG1' ' HB2' ' A' ' 84' ' ' LYS . 4.5 mp -142.44 128.62 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.48 HG23 HD12 ' A' ' 69' ' ' LEU . 9.1 p -126.09 139.56 51.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.506 1.129 . . . . 0.0 109.313 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.566 HG22 ' HE3' ' A' ' 59' ' ' LYS . 3.2 m -131.1 110.88 18.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 109.267 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 13.9 m-20 -128.03 112.57 14.77 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 113.02 -0.1 25.54 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.482 1.114 . . . . 0.0 111.027 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.473 ' CG ' ' NH1' ' A' ' 63' ' ' ARG . 2.2 ttm-85 46.87 53.54 10.24 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 0.784 . . . . 0.0 110.286 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -122.55 154.18 38.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 110.328 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -134.59 147.04 50.15 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 0.0 109.291 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.21 53.14 0.3 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.488 1.118 . . . . 0.0 110.995 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -156.14 178.65 10.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.453 0.737 . . . . 0.0 110.03 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -73.02 -3.99 29.6 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.504 1.127 . . . . 0.0 109.355 179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 11.4 p -48.49 -34.58 11.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 109.969 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.58 ' HA ' HD13 ' A' ' 39' ' ' LEU . 4.0 mttt -55.16 -20.16 9.63 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -81.03 -123.71 0.59 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.545 1.153 . . . . 0.0 111.017 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.703 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 0.0 OUTLIER -138.18 163.72 31.0 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.288 -1.004 . . . . 0.0 108.288 179.976 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.412 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -67.53 -18.56 65.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 109.31 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -106.91 -60.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 109.258 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' CYS . 1.3 m -105.98 170.42 7.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 108.347 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.0 63.75 0.31 Allowed Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.427 1.079 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.09 -14.87 14.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.544 0.79 . . . . 0.0 109.312 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 2.0 t -111.79 157.09 20.96 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 0.0 110.317 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -156.59 147.64 22.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.527 ' HA3' ' CD2' ' A' ' 31' ' ' HIS . . . -163.88 148.88 15.51 Favored Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.468 1.105 . . . . 0.0 111.002 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -94.52 -18.92 20.99 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.601 0.824 . . . . 0.0 109.294 -179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 14.4 t80 -74.21 -0.6 17.36 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.557 1.16 . . . . 0.0 111.022 179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.942 ' CB ' HD21 ' A' ' 39' ' ' LEU . 2.8 m-70 -111.67 178.84 4.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.548 1.155 . . . . 0.0 109.553 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -127.39 170.89 12.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 0.0 109.217 -179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 1.5 p-10 -117.53 154.66 31.1 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -113.43 173.7 6.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 110.993 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.679 HD12 ' OE1' ' A' ' 56' ' ' GLU . 0.1 OUTLIER -53.45 -42.73 67.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.598 1.186 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.417 ' O ' ' HB3' ' A' ' 37' ' ' GLU . . . -58.18 -12.42 11.89 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.532 1.145 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.417 ' HB3' ' O ' ' A' ' 36' ' ' GLY . 2.5 tt0 69.53 57.01 0.35 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.511 0.771 . . . . 0.0 110.292 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.412 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.5 OUTLIER -150.04 179.92 7.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.314 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.942 HD21 ' CB ' ' A' ' 31' ' ' HIS . 0.3 OUTLIER -130.68 117.99 20.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.964 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.771 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 1.2 p90 -105.07 22.65 14.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.479 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -109.26 -0.05 19.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.532 1.145 . . . . 0.0 111.013 -179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 1.9 p -102.37 -55.64 2.42 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 108.367 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.502 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 1.4 p -110.14 -59.7 1.9 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.544 1.152 . . . . 0.0 108.267 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.618 ' C ' ' OD1' ' A' ' 44' ' ' ASP . 0.3 OUTLIER 66.21 14.94 9.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.432 1.083 . . . . 0.0 109.276 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.57 HG22 ' N ' ' A' ' 46' ' ' CYS . 0.7 OUTLIER -103.01 -62.93 1.9 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.105 . . . . 0.0 109.295 -179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . 0.57 ' N ' HG22 ' A' ' 45' ' ' ILE . 16.3 p -87.26 -16.75 34.29 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 108.226 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.703 ' HB2' ' HB3' ' A' ' 20' ' ' CYS . . . -100.05 170.04 8.76 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.107 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.771 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 78.92 65.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 3.5 mp0 -84.0 145.68 28.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -75.76 2.0 13.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.095 . . . . 0.0 111.001 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 20.1 ptm -72.75 -1.05 14.97 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.513 1.133 . . . . 0.0 111.039 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.404 ' OD1' ' OE2' ' A' ' 56' ' ' GLU . 2.7 m-80 -110.05 168.87 9.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.283 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.488 ' CB ' ' HG3' ' A' ' 56' ' ' GLU . 0.4 OUTLIER -90.26 159.1 16.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.965 -179.918 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -52.98 52.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.956 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -46.71 -35.19 5.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.679 ' OE1' HD12 ' A' ' 35' ' ' LEU . 2.9 mt-10 -48.83 -44.11 39.09 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.585 1.178 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.98 -44.73 88.36 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.308 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -44.97 -35.07 2.7 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.943 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.566 ' HE3' HG22 ' A' ' 8' ' ' VAL . 0.9 OUTLIER -45.0 -46.99 11.49 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.478 1.111 . . . . 0.0 109.279 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.44 ' CG ' ' N ' ' A' ' 61' ' ' THR . 0.0 OUTLIER -49.66 -49.46 47.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.617 1.198 . . . . 0.0 109.578 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.44 ' N ' ' CG ' ' A' ' 60' ' ' HIS . 5.5 m -64.96 -35.04 79.89 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.543 1.152 . . . . 0.0 110.435 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.786 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -62.85 -57.05 12.2 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.312 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.473 ' NH1' ' CG ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -76.1 10.17 2.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.129 . . . . 0.0 110.333 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.456 ' O ' ' NH1' ' A' ' 11' ' ' ARG . 12.9 t-80 -76.38 -64.47 1.1 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.497 1.123 . . . . 0.0 109.603 179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -114.89 -51.28 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.436 1.085 . . . . 0.0 109.297 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.636 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.5 t -94.93 -153.06 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.545 1.153 . . . . 0.0 109.356 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.636 ' H ' HG12 ' A' ' 66' ' ' VAL . 2.2 m-20 -139.78 132.39 28.82 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.931 ' O ' HD13 ' A' ' 69' ' ' LEU . 1.6 tm-20 -145.06 140.01 27.79 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.541 1.15 . . . . 0.0 110.247 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.931 HD13 ' O ' ' A' ' 68' ' ' GLU . 0.3 OUTLIER -135.02 133.09 39.06 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.466 1.103 . . . . 0.0 109.32 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -145.09 139.99 27.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.17 . . . . 0.0 109.651 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.764 HG23 HG21 ' A' ' 107' ' ' ILE . 0.2 OUTLIER -134.97 130.07 51.7 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.551 1.157 . . . . 0.0 109.227 -179.934 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -145.05 140.05 27.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.126 . . . . 0.0 109.293 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.07 130.18 5.36 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.575 1.172 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 19.8 m-20 -145.01 131.59 19.86 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.302 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 22.8 p90 -73.95 -3.0 26.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 0.0 111.033 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -108.28 -5.61 16.72 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.514 1.134 . . . . 0.0 110.246 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -51.03 -64.96 0.64 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 165.36 34.55 0.02 OUTLIER Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 47.92 53.02 12.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.496 0.762 . . . . 0.0 110.32 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.415 ' HB2' HD21 ' A' ' 82' ' ' LEU . 10.0 p-10 -122.52 119.79 31.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 109.3 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.809 HG22 ' H ' ' A' ' 3' ' ' GLU . 52.7 t -120.63 109.93 26.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.447 1.092 . . . . 0.0 109.312 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.694 HD22 ' N ' ' A' ' 82' ' ' LEU . 0.6 OUTLIER -123.56 120.0 31.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.482 ' HA ' HD12 ' A' ' 83' ' ' LEU . 1.7 tp -114.94 116.25 28.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.486 ' HB2' ' CG1' ' A' ' 6' ' ' ILE . 0.1 OUTLIER -125.0 119.97 30.21 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.602 1.188 . . . . 0.0 109.319 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.477 ' CG ' HG13 ' A' ' 101' ' ' VAL . 0.6 OUTLIER -114.94 119.98 38.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.2 118.6 4.35 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.481 1.113 . . . . 0.0 110.977 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -124.93 119.95 30.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 0.784 . . . . 0.0 110.218 -179.917 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 4.5 t0 -129.92 115.13 16.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.5 1.125 . . . . 0.0 109.317 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 4.3 ppt_? -148.65 153.7 38.66 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 1.092 . . . . 0.0 110.257 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.544 HD12 ' HB3' ' A' ' 92' ' ' PHE . 0.0 OUTLIER -131.54 174.0 10.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.319 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -64.69 -31.34 72.52 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.572 1.17 . . . . 0.0 110.303 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . 0.544 ' HB3' HD12 ' A' ' 90' ' ' LEU . 7.9 t80 -64.84 -21.99 66.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -87.07 139.76 30.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.557 1.161 . . . . 0.0 110.974 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.424 HG12 ' O ' ' A' ' 94' ' ' VAL . 59.1 t -99.99 -2.16 9.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.348 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.596 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 4.4 mttt -87.76 -49.33 7.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 109.252 -179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.596 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 50.6 p90 40.51 39.9 0.8 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.478 1.111 . . . . 0.0 110.964 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.78 148.28 42.41 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.499 1.124 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 99' ' ' GLY . 18.3 Cg_endo -75.04 5.88 3.74 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 0.0 110.917 -179.941 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . 0.456 ' C ' ' O ' ' A' ' 98' ' ' PRO . . . 32.13 62.16 0.3 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.535 1.147 . . . . 0.0 110.974 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -92.43 163.21 13.93 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.52 0.777 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.553 ' O ' ' CG ' ' A' ' 104' ' ' GLU . 15.1 m -44.94 -36.41 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.944 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.471 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 5.2 mt -46.2 -52.07 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -45.04 -35.81 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.518 1.136 . . . . 0.0 109.274 -179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.837 ' O ' HG23 ' A' ' 107' ' ' ILE . 4.0 pt-20 -45.07 -36.23 3.46 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.497 1.123 . . . . 0.0 110.266 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.645 ' C ' ' CD1' ' A' ' 105' ' ' PHE . 0.2 OUTLIER -45.14 -35.1 2.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 111.005 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.499 ' HG3' ' CZ ' ' A' ' 105' ' ' PHE . 1.2 mtpp -53.84 -19.35 4.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.837 HG23 ' O ' ' A' ' 104' ' ' GLU . 1.0 OUTLIER -37.26 -41.29 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.5 1.125 . . . . 0.0 109.313 -179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.666 HG23 HD12 ' A' ' 107' ' ' ILE . 32.9 p -137.71 -59.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.375 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 8.5 m-20 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 179.974 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 CA-C-O 120.455 0.169 . . . . 0.0 111.005 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 2.3 m -144.94 114.92 7.4 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 110.019 179.927 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.553 ' O ' HG23 ' A' ' 81' ' ' VAL . 75.9 mt-10 -141.0 110.02 6.15 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.54 1.15 . . . . 0.0 110.295 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.2 p -120.99 120.13 61.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 0.0 109.248 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -137.56 139.58 40.51 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.508 1.13 . . . . 0.0 109.315 179.913 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.461 ' CD1' ' HB3' ' A' ' 84' ' ' LYS . 0.4 OUTLIER -144.41 121.91 5.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 109.267 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 12.7 p -121.14 126.15 74.76 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 109.368 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.417 HG13 ' O ' ' A' ' 12' ' ' GLU . 3.4 t -130.23 112.97 24.6 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.444 1.09 . . . . 0.0 109.258 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -117.0 110.06 17.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.365 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.517 ' O ' ' HG2' ' A' ' 11' ' ' ARG . . . 82.0 54.15 3.49 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.506 1.129 . . . . 0.0 111.002 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.654 ' CB ' HH21 ' A' ' 63' ' ' ARG . 0.2 OUTLIER 29.94 47.73 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 0.741 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.417 ' O ' HG13 ' A' ' 8' ' ' VAL . 7.3 tp10 -93.4 130.26 39.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.118 . . . . 0.0 110.342 179.936 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.49 ' HB3' ' HE2' ' A' ' 18' ' ' LYS . . . -139.47 162.78 34.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.115 . . . . 0.0 109.274 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.7 43.65 0.28 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.564 1.165 . . . . 0.0 110.97 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -154.03 177.8 10.65 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.402 0.707 . . . . 0.0 109.962 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.12 -3.76 41.04 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.436 1.085 . . . . 0.0 109.341 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.478 ' CB ' ' O ' ' A' ' 37' ' ' GLU . 9.1 p -54.43 -33.68 59.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.14 . . . . 0.0 109.982 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.49 ' HE2' ' HB3' ' A' ' 13' ' ' ALA . 2.1 mmmt -50.46 -28.47 8.38 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . -74.07 -102.45 0.09 OUTLIER Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 7.7 m -135.16 169.45 17.43 Favored 'General case' 0 C--N 1.324 -0.507 0 N-CA-C 108.34 -0.985 . . . . 0.0 108.34 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.457 ' HB2' ' CB ' ' A' ' 38' ' ' ASP . . . -65.63 -45.25 83.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.269 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.552 HD13 ' C ' ' A' ' 22' ' ' LEU . 2.9 tm? -96.79 -45.83 6.5 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.355 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -90.16 177.4 6.45 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 108.345 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -165.49 55.18 0.26 Allowed Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.508 1.13 . . . . 0.0 110.959 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -110.06 -13.47 14.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 0.741 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . 0.558 HG21 ' CB ' ' A' ' 42' ' ' CYS . 9.9 m -102.19 173.05 6.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.135 . . . . 0.0 110.433 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.527 ' CG ' ' C ' ' A' ' 26' ' ' THR . 0.0 OUTLIER -167.71 139.24 3.02 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.966 -1.124 . . . . 0.0 107.966 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.54 ' HA3' ' CE1' ' A' ' 31' ' ' HIS . . . -173.68 147.69 9.63 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.504 1.128 . . . . 0.0 111.015 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -104.77 -39.76 6.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 0.753 . . . . 0.0 109.301 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -51.0 -20.77 1.47 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.522 1.139 . . . . 0.0 110.971 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.617 ' CD2' ' CD2' ' A' ' 41' ' ' PHE . 0.2 OUTLIER -93.24 169.02 10.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.109 . . . . 0.0 109.564 -179.959 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.602 ' HB3' ' CE1' ' A' ' 60' ' ' HIS . . . -119.3 152.51 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.485 1.116 . . . . 0.0 109.314 179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.9 p-10 -116.46 175.22 5.66 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.574 ' CZ ' ' HA ' ' A' ' 57' ' ' ALA . 4.2 m-85 -108.56 179.52 4.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.424 1.077 . . . . 0.0 110.973 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.446 ' CD2' ' HD2' ' A' ' 59' ' ' LYS . 24.2 mt -53.12 -26.83 17.98 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.303 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.495 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -85.5 25.16 6.6 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.495 1.122 . . . . 0.0 111.032 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.495 ' C ' ' O ' ' A' ' 36' ' ' GLY . 3.3 pt-20 30.87 73.64 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.545 0.791 . . . . 0.0 110.274 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.457 ' CB ' ' HB2' ' A' ' 21' ' ' ALA . 2.7 p30 -150.06 146.0 26.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.339 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.602 HD21 ' CB ' ' A' ' 31' ' ' HIS . 2.1 tm? -113.67 119.81 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.558 1.162 . . . . 0.0 109.266 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.684 ' CG ' ' HB2' ' A' ' 48' ' ' ALA . 34.7 p90 -105.13 -7.79 18.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.436 1.085 . . . . 0.0 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.617 ' CD2' ' CD2' ' A' ' 31' ' ' HIS . 37.4 t80 -66.57 -6.62 15.79 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.411 1.069 . . . . 0.0 110.983 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . 0.558 ' CB ' HG21 ' A' ' 26' ' ' THR . 2.6 p -82.84 -59.57 2.46 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.465 1.103 . . . . 0.0 108.384 179.898 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.437 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.8 p -110.12 -53.63 2.66 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 108.272 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.483 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 72.49 14.83 5.2 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 2.2 mt -104.07 -63.05 1.88 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 0.0 109.308 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 29.7 p -90.22 -10.07 45.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 0.0 108.338 -179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -100.07 169.59 9.07 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.684 ' HB2' ' CG ' ' A' ' 40' ' ' PHE . . . 64.44 64.99 0.67 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 109.304 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -83.88 145.24 28.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.101 . . . . 0.0 110.29 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 58.8 m-85 -78.09 -1.99 35.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 1.4 mtp -65.1 -9.72 24.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 0.0 111.001 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 12.7 m120 -100.48 -177.88 3.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 21.8 mmt -86.62 150.57 24.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 110.924 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.421 ' O ' ' N ' ' A' ' 57' ' ' ALA . 7.0 ptt? -64.85 -43.22 93.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.135 . . . . 0.0 111.02 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.414 ' N ' ' HG3' ' A' ' 54' ' ' MET . 1.4 m-20 -45.47 -36.04 4.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 1.16 . . . . 0.0 109.323 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . . . . . . . . . 41.0 mt-10 -52.85 -37.92 60.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.558 1.161 . . . . 0.0 110.261 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.574 ' HA ' ' CZ ' ' A' ' 34' ' ' PHE . . . -64.93 -54.76 25.69 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.435 1.084 . . . . 0.0 109.362 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -46.45 -40.03 11.62 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 110.994 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.446 ' HD2' ' CD2' ' A' ' 35' ' ' LEU . 0.0 OUTLIER -64.86 -45.34 86.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 109.255 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.602 ' CE1' ' HB3' ' A' ' 32' ' ' ALA . 0.2 OUTLIER -50.38 -44.3 54.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.522 1.139 . . . . 0.0 109.562 -179.952 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 1.6 m -64.55 -35.02 79.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 0.0 110.398 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.642 ' HB3' ' HB2' ' A' ' 68' ' ' GLU . . . -76.67 -36.66 57.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.358 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.654 HH21 ' CB ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -77.78 9.7 3.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.108 . . . . 0.0 110.27 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 8.6 t-160 -92.02 -48.95 6.47 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 109.598 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.445 ' OD1' ' N ' ' A' ' 65' ' ' ASN . 5.4 p-10 -114.99 -52.88 2.67 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.414 1.071 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.442 HG13 ' ND2' ' A' ' 65' ' ' ASN . 13.7 m -94.89 -153.4 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 0.0 109.346 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.417 ' N ' HG23 ' A' ' 66' ' ' VAL . 0.9 OUTLIER -137.43 137.04 38.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 0.0 109.35 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.642 ' HB2' ' HB3' ' A' ' 62' ' ' ALA . 2.4 mm-40 -144.75 140.0 28.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 110.262 -179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.802 ' N ' HD13 ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.99 129.97 35.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 109.283 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . 0.456 ' N ' ' OE2' ' A' ' 104' ' ' GLU . 68.1 m-70 -144.94 140.09 28.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.566 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.448 HD13 ' C ' ' A' ' 71' ' ' ILE . 0.0 OUTLIER -135.02 129.92 51.4 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 0.0 109.267 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.95 140.01 27.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 0.0 109.273 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 129.95 5.3 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.431 1.082 . . . . 0.0 111.066 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -144.72 139.97 28.26 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.483 0.755 . . . . 0.0 109.346 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 16.6 p90 -59.4 -14.01 10.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.535 1.147 . . . . 0.0 110.971 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -108.79 -4.69 16.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.351 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 7.6 tt -52.22 -46.13 65.53 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.093 . . . . 0.0 109.258 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . 0.44 ' O ' ' HB2' ' A' ' 79' ' ' ARG . . . 145.42 -2.18 1.08 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 111.004 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . 0.44 ' HB2' ' O ' ' A' ' 78' ' ' GLY . 7.8 mtp180 65.8 53.0 1.2 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 0.743 . . . . 0.0 110.236 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -122.13 120.0 32.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 3' ' ' GLU . 2.6 p -117.1 110.35 30.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.42 HD12 ' HA2' ' A' ' 36' ' ' GLY . 90.1 mt -125.01 119.96 30.17 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.464 1.103 . . . . 0.0 109.267 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.548 HD21 HG11 ' A' ' 101' ' ' VAL . 2.5 tt -115.26 110.0 18.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 109.277 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.461 ' HB3' ' CD1' ' A' ' 6' ' ' ILE . 0.8 OUTLIER -125.02 119.96 30.16 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.593 1.183 . . . . 0.0 109.309 -179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.502 ' OD1' HG13 ' A' ' 101' ' ' VAL . 76.3 m-20 -114.89 114.24 25.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -122.26 119.9 4.15 Favored Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.473 1.108 . . . . 0.0 110.987 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -122.19 120.04 33.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 110.276 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . 0.609 ' O ' ' CD1' ' A' ' 96' ' ' PHE . 15.7 t0 -116.96 135.65 53.54 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.452 ' NH1' ' C ' ' A' ' 90' ' ' LEU . 0.7 OUTLIER -146.51 131.03 17.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 0.0 110.323 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . 0.452 ' C ' ' NH1' ' A' ' 89' ' ' ARG . 28.0 mt -118.26 167.62 11.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.256 -179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 16.8 ptt85 -75.9 -12.62 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 110.329 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 11.3 t80 -77.05 -33.95 57.19 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.447 1.092 . . . . 0.0 111.039 179.945 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -123.97 152.55 42.39 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 0.0 111.061 179.933 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 72.1 t -111.21 -41.12 4.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 109.282 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.419 ' O ' ' C ' ' A' ' 96' ' ' PHE . 0.4 OUTLIER -62.99 -63.62 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.42 179.927 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.609 ' CD1' ' O ' ' A' ' 88' ' ' ASP . 0.3 OUTLIER 36.18 55.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.023 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . 0.559 ' C ' ' O ' ' A' ' 96' ' ' PHE . . . -23.7 95.22 0.01 OUTLIER Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.489 1.118 . . . . 0.0 110.977 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . 0.44 ' N ' ' O ' ' A' ' 96' ' ' PHE . 18.5 Cg_endo -74.96 83.84 1.75 Allowed 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.568 1.825 . . . . 0.0 111.073 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -46.13 97.88 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 111.035 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -102.97 154.22 19.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.578 0.811 . . . . 0.0 109.322 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.548 HG11 HD21 ' A' ' 83' ' ' LEU . 34.9 m -46.63 -37.4 3.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.437 1.086 . . . . 0.0 109.332 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 2.7 tp -64.75 -43.05 96.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 42.1 mmtt -65.02 -47.67 76.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.557 1.16 . . . . 0.0 109.349 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.551 ' O ' ' HB ' ' A' ' 107' ' ' ILE . 1.1 tp10 -62.07 -45.98 91.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 110.298 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.631 ' CD2' ' C ' ' A' ' 109' ' ' ASP . 0.0 OUTLIER -45.04 -35.09 2.81 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 110.921 179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.519 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 33.2 mtmt -56.79 -48.5 77.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.505 1.128 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.566 HD13 HD21 ' A' ' 69' ' ' LEU . 0.9 OUTLIER -32.77 -41.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.592 HG23 ' N ' ' A' ' 109' ' ' ASP . 8.9 t -156.3 -58.28 0.09 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.421 1.076 . . . . 0.0 110.435 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.631 ' C ' ' CD2' ' A' ' 105' ' ' PHE . 1.6 m-20 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 CA-C-O 120.483 0.182 . . . . 0.0 110.994 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -121.55 122.4 39.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.408 ' O ' ' HA ' ' A' ' 81' ' ' VAL . 8.2 mt-10 -143.86 128.46 18.11 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.6 p -115.04 139.55 40.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.112 . . . . 0.0 109.283 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.9 ' ND2' HD12 ' A' ' 71' ' ' ILE . 3.0 t-20 -143.04 125.4 15.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 109.275 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.707 HD13 ' HA ' ' A' ' 35' ' ' LEU . 4.3 tt -139.37 129.05 30.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 109.337 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.6 p -141.91 134.34 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.291 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 5.3 t -143.07 113.21 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.273 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 9.1 t-20 -117.59 112.73 20.95 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.271 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.451 ' O ' ' C ' ' A' ' 11' ' ' ARG . . . 76.95 40.96 24.09 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.491 1.12 . . . . 0.0 111.004 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.585 ' N ' ' CD ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER 35.01 50.52 0.47 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 0.753 . . . . 0.0 110.269 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -93.7 134.04 36.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.49 1.119 . . . . 0.0 110.313 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.494 ' HB2' ' NZ ' ' A' ' 18' ' ' LYS . . . -114.72 138.55 50.58 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 0.0 109.327 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -165.59 28.41 0.19 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.499 1.125 . . . . 0.0 111.053 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -133.39 170.35 15.6 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.55 0.794 . . . . 0.0 110.013 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 28.8 mmtp -82.15 11.65 5.07 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.445 1.091 . . . . 0.0 109.339 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.464 ' CB ' ' HG2' ' A' ' 37' ' ' GLU . 7.8 p -82.04 -13.48 57.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.415 1.072 . . . . 0.0 109.973 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.542 ' O ' HD13 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -53.75 -38.5 64.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.314 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.46 ' O ' ' HB2' ' A' ' 39' ' ' LEU . . . -76.72 -141.22 1.2 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.562 1.164 . . . . 0.0 111.027 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.428 ' O ' ' O ' ' A' ' 23' ' ' CYS . 0.0 OUTLIER -103.84 158.1 16.63 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 108.347 -0.982 . . . . 0.0 108.347 179.949 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.567 ' HB2' ' CG ' ' A' ' 38' ' ' ASP . . . -51.0 -24.6 3.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.492 HD13 ' C ' ' A' ' 22' ' ' LEU . 3.4 tm? -70.01 -59.88 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.48 ' SG ' HD13 ' A' ' 22' ' ' LEU . 6.3 m -142.92 165.91 26.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 108.289 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -113.14 69.73 0.23 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.592 1.183 . . . . 0.0 110.939 -179.949 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.57 -32.8 6.99 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 0.762 . . . . 0.0 109.321 179.916 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 6.1 m -90.19 157.39 17.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.492 1.12 . . . . 0.0 110.42 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -139.89 144.51 37.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.03 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . 0.517 ' CA ' HD21 ' A' ' 39' ' ' LEU . . . -166.59 117.23 0.73 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.51 1.131 . . . . 0.0 110.986 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.66 -38.63 11.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 0.727 . . . . 0.0 109.338 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -50.1 -21.18 1.18 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 111.027 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.627 ' CD2' ' HG ' ' A' ' 39' ' ' LEU . 9.9 t60 -91.52 171.07 9.44 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.458 1.099 . . . . 0.0 109.614 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.605 ' N ' ' CG ' ' A' ' 31' ' ' HIS . . . -115.93 120.21 38.44 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.424 1.078 . . . . 0.0 109.243 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 7.4 p-10 -86.07 134.68 33.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 29.4 m-85 -98.0 179.98 4.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.529 1.143 . . . . 0.0 111.033 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.707 ' HA ' HD13 ' A' ' 6' ' ' ILE . 0.4 OUTLIER -49.93 -27.88 5.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.142 . . . . 0.0 109.264 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -55.81 -31.37 58.06 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.473 1.108 . . . . 0.0 110.971 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.464 ' HG2' ' CB ' ' A' ' 17' ' ' SER . 3.3 tt0 72.46 49.3 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 0.773 . . . . 0.0 110.352 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.567 ' CG ' ' HB2' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -150.08 173.33 13.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.272 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.627 ' HG ' ' CD2' ' A' ' 31' ' ' HIS . 0.6 OUTLIER -109.59 119.54 39.72 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 109.28 -179.975 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.799 ' HB2' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -102.31 8.75 40.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 0.0 110.951 -179.947 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.581 ' O ' ' CD1' ' A' ' 41' ' ' PHE . 3.1 t80 -99.12 -0.71 41.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 110.954 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 2.8 p -107.46 -55.26 2.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.102 . . . . 0.0 108.335 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.403 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 2.3 t -109.76 -60.08 1.83 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 108.242 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.588 ' HB2' ' CD2' ' A' ' 40' ' ' PHE . 0.0 OUTLIER 63.01 14.88 7.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 82.0 mt -104.07 -63.14 1.86 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.489 1.118 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.6 p -93.57 -9.99 36.27 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.564 1.165 . . . . 0.0 108.275 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.42 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -99.97 168.43 9.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.537 1.148 . . . . 0.0 109.239 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.799 ' HB2' ' HB2' ' A' ' 40' ' ' PHE . . . 67.68 63.92 0.4 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.549 1.155 . . . . 0.0 109.282 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -84.17 130.04 34.86 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.312 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . 0.47 ' CG ' ' O ' ' A' ' 50' ' ' PHE . 0.0 OUTLIER -76.32 0.63 18.7 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.448 1.093 . . . . 0.0 110.995 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 5.8 ttm -55.22 -18.07 5.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 111.054 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -87.48 -175.5 5.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.602 1.189 . . . . 0.0 109.336 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -85.45 158.55 20.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.482 1.114 . . . . 0.0 110.956 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -53.98 -36.04 62.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.552 1.158 . . . . 0.0 111.005 179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -44.95 -35.07 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.461 1.1 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.517 ' CB ' ' HB2' ' A' ' 35' ' ' LEU . 8.1 pt-20 -44.91 -40.16 6.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.147 . . . . 0.0 110.311 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.68 -52.73 55.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 0.0 109.21 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.749 ' O ' HG22 ' A' ' 61' ' ' THR . 13.8 m-85 -61.91 -35.22 77.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 0.0 111.014 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -44.99 -35.34 2.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.482 1.114 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.413 ' O ' ' HB2' ' A' ' 64' ' ' HIS . 0.0 OUTLIER -64.68 -55.01 22.79 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.153 . . . . 0.0 109.591 179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.749 HG22 ' O ' ' A' ' 58' ' ' PHE . 7.9 t -61.18 -34.93 75.85 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.498 1.124 . . . . 0.0 110.419 -179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.972 ' HB1' ' HB2' ' A' ' 68' ' ' GLU . . . -56.81 -55.19 37.53 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.505 1.128 . . . . 0.0 109.33 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.603 ' CG ' ' O ' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -86.91 8.33 23.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 110.292 -180.0 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.494 ' CB ' ' HA ' ' A' ' 61' ' ' THR . 1.9 t60 -75.03 -55.94 5.24 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 109.596 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -114.16 -54.79 2.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.452 ' O ' ' O ' ' A' ' 62' ' ' ALA . 21.1 m -94.93 -159.72 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 0.0 109.372 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -134.97 130.01 35.11 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.145 . . . . 0.0 109.289 -179.91 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.972 ' HB2' ' HB1' ' A' ' 62' ' ' ALA . 0.5 OUTLIER -145.03 140.03 27.85 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.669 ' H ' HD23 ' A' ' 69' ' ' LEU . 2.2 pt? -135.03 131.01 36.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.584 1.177 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.0 t-80 -138.65 140.02 38.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.606 1.192 . . . . 0.0 109.586 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.9 HD12 ' ND2' ' A' ' 5' ' ' ASN . 2.9 tt -135.0 130.0 51.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 0.0 109.288 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 15.7 t70 -144.99 140.04 27.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.584 1.177 . . . . 0.0 109.261 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.15 130.11 5.33 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . 0.432 ' HB2' HD13 ' A' ' 77' ' ' LEU . 20.2 m-20 -145.01 139.39 27.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.483 0.755 . . . . 0.0 109.254 -179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 20.3 p90 -71.08 -3.29 18.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 111.002 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 5.3 tt0 -111.23 -5.35 14.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.432 HD13 ' HB2' ' A' ' 74' ' ' ASN . 4.0 tp -51.36 -64.83 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.136 . . . . 0.0 109.302 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 156.95 33.22 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 1.9 mtp180 47.97 52.45 12.99 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.393 0.702 . . . . 0.0 110.3 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -117.24 117.68 30.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 0.0 109.34 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.476 ' O ' HD23 ' A' ' 82' ' ' LEU . 6.5 p -122.55 110.12 25.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 109.306 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.476 HD23 ' O ' ' A' ' 81' ' ' VAL . 27.5 mt -124.95 120.0 30.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 109.32 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.84 ' O ' HD13 ' A' ' 83' ' ' LEU . 0.3 OUTLIER -115.71 110.02 18.54 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 0.0 109.334 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.434 ' N ' HD22 ' A' ' 83' ' ' LEU . 3.1 tmmm? -125.02 119.98 30.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.514 1.134 . . . . 0.0 109.299 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.515 ' OD1' HD21 ' A' ' 83' ' ' LEU . 0.9 OUTLIER -115.05 114.23 25.11 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.552 1.157 . . . . 0.0 109.299 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.51 115.5 3.43 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.46 1.1 . . . . 0.0 110.931 -179.928 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -124.73 119.22 28.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.545 0.791 . . . . 0.0 110.284 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 1.6 p-10 -115.4 138.68 50.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -131.3 127.92 38.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -134.69 176.78 8.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.43 1.081 . . . . 0.0 109.336 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.66 -32.07 72.22 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.308 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 3.5 m-85 -62.76 -33.33 74.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.456 1.097 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.22 125.86 42.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.132 . . . . 0.0 111.084 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . 0.513 ' O ' ' CD2' ' A' ' 96' ' ' PHE . 0.5 OUTLIER -113.09 -37.69 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 0.0 109.289 -179.958 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 1.8 tttm -59.71 -29.78 68.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.457 1.098 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.513 ' CD2' ' O ' ' A' ' 94' ' ' VAL . 15.7 m-85 60.17 55.58 3.62 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.448 1.093 . . . . 0.0 111.003 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -59.94 110.13 2.65 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 123.71 8.09 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.528 1.804 . . . . 0.0 111.053 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -94.51 95.87 1.96 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . 0.412 ' O ' ' N ' ' A' ' 103' ' ' LYS . . . -116.92 153.21 32.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 0.784 . . . . 0.0 109.352 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.79 HG23 HD22 ' A' ' 5' ' ' ASN . 2.5 p -46.62 -37.53 3.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.331 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.435 ' O ' ' HB3' ' A' ' 105' ' ' PHE . 6.8 tt -65.09 -41.72 92.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 109.309 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.447 ' O ' ' HB2' ' A' ' 106' ' ' LYS . 43.8 mmtt -65.05 -37.31 87.15 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.321 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 59.5 mm-40 -45.25 -35.14 3.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.292 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.582 ' CD1' ' N ' ' A' ' 106' ' ' LYS . 0.8 OUTLIER -45.62 -35.04 3.77 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.564 1.165 . . . . 0.0 110.977 179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.582 ' N ' ' CD1' ' A' ' 105' ' ' PHE . 0.0 OUTLIER -46.94 -26.02 0.91 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.447 1.092 . . . . 0.0 109.334 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.685 HD13 ' O ' ' A' ' 107' ' ' ILE . 0.0 OUTLIER -39.02 -37.11 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.456 1.098 . . . . 0.0 109.334 179.952 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.602 HG23 ' CD1' ' A' ' 107' ' ' ILE . 2.0 p -139.71 -64.24 0.49 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 110.422 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.103 . . . . 0.0 109.263 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.521 0.2 . . . . 0.0 111.08 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -139.96 134.75 31.96 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.574 ' O ' HG23 ' A' ' 81' ' ' VAL . 0.3 OUTLIER -145.05 123.43 12.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.475 1.109 . . . . 0.0 110.3 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.5 HG13 ' O ' ' A' ' 4' ' ' VAL . 11.2 p -115.07 110.6 32.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 0.0 109.277 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.45 ' ND2' ' OE1' ' A' ' 104' ' ' GLU . 1.9 p-10 -130.15 132.66 46.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.902 ' HB ' HD23 ' A' ' 35' ' ' LEU . 0.4 OUTLIER -142.41 127.63 16.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 0.0 109.292 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 14.2 p -126.17 123.59 64.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.61 1.194 . . . . 0.0 109.308 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.47 HG13 ' H ' ' A' ' 12' ' ' GLU . 74.1 t -117.96 130.6 72.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . 0.42 ' O ' ' OD2' ' A' ' 88' ' ' ASP . 41.8 t30 -119.24 114.67 22.77 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 0.0 109.264 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 64.26 27.37 71.47 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.527 1.142 . . . . 0.0 110.932 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.0 mtp180 64.57 59.55 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.271 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.47 ' H ' HG13 ' A' ' 8' ' ' VAL . 45.2 tp10 -104.22 147.61 27.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.44 1.088 . . . . 0.0 110.267 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -143.65 145.76 32.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -109.22 -25.58 5.51 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.472 1.107 . . . . 0.0 111.036 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -106.09 -179.84 4.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 0.766 . . . . 0.0 110.013 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.401 ' C ' ' N ' ' A' ' 18' ' ' LYS . 0.0 OUTLIER -88.22 15.67 7.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 109.31 -179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.4 ' C ' ' N ' ' A' ' 19' ' ' GLY . 17.9 p -42.95 -27.69 0.21 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.998 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.401 ' N ' ' C ' ' A' ' 16' ' ' LYS . 3.9 mtpp -50.57 -22.48 2.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.407 ' O ' ' HB3' ' A' ' 39' ' ' LEU . . . -83.34 -106.42 0.51 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.474 1.109 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' CYS . 77.2 m -127.21 163.5 23.76 Favored 'General case' 0 C--N 1.325 -0.476 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.598 ' HB2' ' HB3' ' A' ' 38' ' ' ASP . . . -58.66 -39.74 81.46 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 20.3 tp -106.51 -44.11 4.58 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.286 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . 0.436 ' O ' ' N ' ' A' ' 20' ' ' CYS . 3.4 m -90.42 160.3 16.12 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 1.112 . . . . 0.0 108.277 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -158.37 77.03 0.19 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.477 1.11 . . . . 0.0 110.972 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.64 -41.18 4.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.57 0.806 . . . . 0.0 109.33 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -91.05 154.84 19.12 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.437 1.086 . . . . 0.0 110.335 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . 0.447 ' CD1' ' O ' ' A' ' 27' ' ' TRP . 0.1 OUTLIER -154.77 141.51 19.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.544 1.152 . . . . 0.0 107.971 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 174.5 168.08 34.79 Favored Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.53 1.144 . . . . 0.0 110.992 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -106.69 -22.21 12.81 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 0.729 . . . . 0.0 109.316 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -50.13 -27.68 6.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 111.009 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.839 ' HB2' HD11 ' A' ' 39' ' ' LEU . 0.0 OUTLIER -97.41 166.98 11.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.416 1.073 . . . . 0.0 109.58 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . . . . . . . . . . . -102.94 159.53 15.42 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.339 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -111.23 175.26 5.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.58 1.175 . . . . 0.0 109.279 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . 0.479 ' HA ' ' CD ' ' A' ' 56' ' ' GLU . 31.0 m-85 -134.5 159.22 41.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.486 1.116 . . . . 0.0 110.959 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.902 HD23 ' HB ' ' A' ' 6' ' ' ILE . 8.5 mt -51.9 -28.98 18.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . . . . . . . . . . . -73.04 -1.15 55.69 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.517 1.136 . . . . 0.0 110.958 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.401 ' OE2' ' HB2' ' A' ' 84' ' ' LYS . 0.3 OUTLIER 58.6 56.29 4.33 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.546 0.792 . . . . 0.0 110.262 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.598 ' HB3' ' HB2' ' A' ' 21' ' ' ALA . 0.6 OUTLIER -150.12 155.8 40.49 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.491 1.119 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.839 HD11 ' HB2' ' A' ' 31' ' ' HIS . 0.5 OUTLIER -117.57 117.81 30.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.167 . . . . 0.0 109.304 -179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.656 ' CB ' ' HB2' ' A' ' 48' ' ' ALA . 0.0 OUTLIER -104.27 27.92 7.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.465 1.103 . . . . 0.0 110.936 -179.934 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.488 ' CB ' ' HB3' ' A' ' 31' ' ' HIS . 0.2 OUTLIER -106.61 -6.08 18.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.976 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 6.4 p -108.69 -49.57 3.14 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.143 . . . . 0.0 108.31 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.444 ' O ' ' OD2' ' A' ' 44' ' ' ASP . 1.7 m -109.98 -59.82 1.88 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 108.258 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.444 ' OD2' ' O ' ' A' ' 43' ' ' CYS . 0.0 OUTLIER 59.13 15.32 4.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 109.3 -179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 10.9 mm -103.95 -62.45 2.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.57 1.169 . . . . 0.0 109.26 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 12.0 p -92.39 -11.51 34.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.477 1.11 . . . . 0.0 108.271 -179.918 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.622 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.84 169.65 8.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.125 . . . . 0.0 109.3 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.656 ' HB2' ' CB ' ' A' ' 40' ' ' PHE . . . 78.4 64.98 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.555 1.159 . . . . 0.0 109.327 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -83.69 145.68 28.64 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.5 1.125 . . . . 0.0 110.285 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 39.9 t80 -76.23 2.07 14.2 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.099 . . . . 0.0 110.975 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.408 ' HG2' ' ND2' ' A' ' 52' ' ' ASN . 0.2 OUTLIER -54.89 -16.49 2.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 0.0 110.907 -179.908 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . 0.408 ' ND2' ' HG2' ' A' ' 51' ' ' MET . 5.1 m120 -107.19 -175.07 2.69 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.506 1.129 . . . . 0.0 109.298 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -107.24 163.08 13.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.52 1.138 . . . . 0.0 110.936 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 18.1 ptm -61.68 -35.15 77.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.459 1.099 . . . . 0.0 110.993 179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.477 ' O ' ' CB ' ' A' ' 58' ' ' PHE . 17.1 m-20 -45.05 -34.94 2.74 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.479 ' CD ' ' HA ' ' A' ' 34' ' ' PHE . 3.9 tp10 -46.12 -51.71 13.45 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.48 1.112 . . . . 0.0 110.278 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -44.99 -37.11 3.78 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.484 1.115 . . . . 0.0 109.243 -179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.477 ' CB ' ' O ' ' A' ' 55' ' ' ASP . 7.6 t80 -59.38 -35.01 73.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 111.042 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -45.55 -54.82 7.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.294 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -52.99 -54.89 28.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.488 1.117 . . . . 0.0 109.634 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 21.5 m -51.55 -35.22 39.97 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.075 . . . . 0.0 110.353 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.549 ' CB ' ' HB2' ' A' ' 68' ' ' GLU . . . -80.77 -54.08 5.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.11 . . . . 0.0 109.274 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . . . . . . . . . 79.6 mtm180 -65.6 4.31 0.59 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.501 1.125 . . . . 0.0 110.343 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.527 ' H ' ' C ' ' A' ' 62' ' ' ALA . 0.0 OUTLIER -75.14 -57.86 3.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.543 1.152 . . . . 0.0 109.557 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.3 t30 -114.74 -54.4 2.57 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.501 1.126 . . . . 0.0 109.322 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.722 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.7 t -95.44 -158.45 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 109.305 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.722 ' H ' HG12 ' A' ' 66' ' ' VAL . 11.6 m-20 -136.74 139.82 42.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.549 ' HB2' ' CB ' ' A' ' 62' ' ' ALA . 38.1 mt-10 -140.26 140.01 35.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.319 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.497 ' H ' HD12 ' A' ' 69' ' ' LEU . 0.2 OUTLIER -134.97 130.01 35.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.323 179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 2.2 t-80 -141.97 140.02 32.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.453 1.096 . . . . 0.0 109.628 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . 0.567 HD12 ' N ' ' A' ' 72' ' ' ASP . 0.2 OUTLIER -135.04 129.94 51.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.489 1.118 . . . . 0.0 109.338 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . 0.567 ' N ' HD12 ' A' ' 71' ' ' ILE . 0.5 OUTLIER -144.95 140.02 27.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.938 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -134.98 130.06 5.33 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.547 1.154 . . . . 0.0 110.921 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 47.9 t30 -145.01 139.98 27.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.324 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.477 ' CD1' ' O ' ' A' ' 75' ' ' TYR . 0.9 OUTLIER -63.72 -7.0 6.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.981 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -105.22 -16.86 14.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -50.06 -48.6 52.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.566 1.166 . . . . 0.0 109.385 179.948 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 142.17 20.2 0.26 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.443 1.089 . . . . 0.0 111.068 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 39.3 mtt-85 48.1 52.89 12.49 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.525 0.78 . . . . 0.0 110.381 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . . . . . . . . . 1.5 m120 -119.12 118.72 32.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 109.29 -179.919 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.574 HG23 ' O ' ' A' ' 3' ' ' GLU . 8.3 p -116.35 110.07 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.344 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.554 ' N ' HD12 ' A' ' 82' ' ' LEU . 2.4 mp -124.99 117.85 24.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.115 . . . . 0.0 109.33 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.657 ' O ' HD23 ' A' ' 83' ' ' LEU . 0.0 OUTLIER -118.85 110.02 16.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 0.0 109.243 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.401 ' HB2' ' OE2' ' A' ' 37' ' ' GLU . 0.1 OUTLIER -124.98 120.01 30.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 0.0 109.267 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.415 ' OD1' ' CG2' ' A' ' 101' ' ' VAL . 0.0 OUTLIER -114.99 116.19 28.08 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.343 179.913 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -118.43 117.1 3.59 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.513 1.133 . . . . 0.0 111.036 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -124.31 119.75 30.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.426 0.721 . . . . 0.0 110.361 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . 0.42 ' OD2' ' O ' ' A' ' 9' ' ' ASN . 24.9 p30 -123.31 154.0 39.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.352 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.9 144.42 20.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 110.338 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 5.3 mt -152.43 177.49 10.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 109.313 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 2.1 ptp180 -57.43 -20.61 31.39 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 1.164 . . . . 0.0 110.275 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 2.7 t80 -65.04 -15.52 62.42 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.468 1.105 . . . . 0.0 110.982 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . 0.466 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 0.1 OUTLIER -95.96 155.22 16.84 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.449 1.093 . . . . 0.0 111.011 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -114.57 -40.59 3.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.243 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.407 ' HG3' ' N ' ' A' ' 96' ' ' PHE . 0.0 OUTLIER -94.38 -25.52 16.92 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.466 ' CD1' ' HB3' ' A' ' 93' ' ' TYR . 45.6 m-85 52.16 57.06 6.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.023 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . -93.51 116.83 5.29 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.576 1.173 . . . . 0.0 110.945 179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 171.42 18.36 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.483 1.781 . . . . 0.0 110.983 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -129.31 93.25 0.33 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.456 1.098 . . . . 0.0 111.02 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -90.34 178.3 6.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 0.0 109.312 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . 0.415 ' CG2' ' OD1' ' A' ' 85' ' ' ASN . 51.1 t -55.35 -40.65 58.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.438 1.086 . . . . 0.0 109.351 179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . 0.406 HD13 ' HA ' ' A' ' 102' ' ' ILE . 0.5 OUTLIER -55.94 -39.02 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.472 1.107 . . . . 0.0 109.266 179.936 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.91 -35.55 81.05 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.466 1.104 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.45 ' OE1' ' ND2' ' A' ' 5' ' ' ASN . 0.1 OUTLIER -63.4 -39.72 95.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.441 1.088 . . . . 0.0 110.273 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.436 ' N ' ' HG2' ' A' ' 104' ' ' GLU . 1.1 m-85 -58.0 -35.4 71.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.421 1.076 . . . . 0.0 111.055 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . 0.45 ' C ' ' N ' ' A' ' 108' ' ' THR . 28.3 ttpt -44.81 -26.18 0.37 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.451 1.094 . . . . 0.0 109.233 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.823 HG23 HG22 ' A' ' 108' ' ' THR . 0.0 OUTLIER -37.98 -32.0 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.823 HG22 HG23 ' A' ' 107' ' ' ILE . 1.9 t -164.41 -39.61 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.127 . . . . 0.0 110.408 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . . . . . . . . . 2.6 t0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.992 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 CA-C-O 120.548 0.214 . . . . 0.0 110.997 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -131.98 134.48 45.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.948 -179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.9 pm0 -141.84 121.56 13.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.973 HG22 HD12 ' A' ' 82' ' ' LEU . 13.9 t -117.29 115.87 50.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . 0.883 ' O ' HD12 ' A' ' 6' ' ' ILE . 0.2 OUTLIER -140.63 117.54 11.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.466 1.104 . . . . 0.0 109.265 -179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.883 HD12 ' O ' ' A' ' 5' ' ' ASN . 1.1 mp -138.17 133.99 44.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.37 179.908 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.611 HG11 ' OE1' ' A' ' 104' ' ' GLU . 41.5 t -144.26 139.19 24.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 83.5 t -122.71 117.55 52.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.303 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ASN . . . . . . . . . . . . . 6.8 t-20 -115.16 110.54 19.65 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.252 -179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 106.17 16.36 15.23 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.476 1.11 . . . . 0.0 110.984 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 25.8 mtm180 39.16 50.51 1.88 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.48 0.753 . . . . 0.0 110.229 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -120.91 139.66 52.91 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.477 1.111 . . . . 0.0 110.327 179.918 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.46 ' HB3' ' NZ ' ' A' ' 18' ' ' LYS . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.504 1.127 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -162.46 38.72 0.36 Allowed Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 111.057 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.432 ' C ' ' H ' ' A' ' 17' ' ' SER . 8.4 p -127.68 180.0 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 0.722 . . . . 0.0 110.078 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.67 14.66 1.6 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.317 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . 0.436 ' HB2' ' CA ' ' A' ' 37' ' ' GLU . 27.4 p -80.51 7.0 10.85 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.977 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LYS . . . . . 0.543 ' HA ' HD23 ' A' ' 39' ' ' LEU . 40.9 mttm -90.74 -20.51 22.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.459 1.1 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.441 ' O ' ' N ' ' A' ' 39' ' ' LEU . . . -83.19 -149.43 8.71 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.433 1.083 . . . . 0.0 111.02 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.523 ' HB3' ' HB2' ' A' ' 47' ' ' ALA . 35.2 m -97.41 161.1 13.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.336 -0.987 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -62.53 -48.27 80.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.341 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -58.08 -57.74 11.5 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.569 1.168 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' CYS . . . . . . . . . . . . . 29.4 p -144.07 154.5 43.29 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.505 1.128 . . . . 0.0 108.289 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' GLY . . . . . . . . . . . . . . . -115.69 96.57 0.75 Allowed Glycine 0 CA--C 1.532 1.098 0 O-C-N 124.543 1.152 . . . . 0.0 111.004 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -109.98 -33.46 6.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.58 0.812 . . . . 0.0 109.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 1.9 m -98.57 136.98 37.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.513 1.133 . . . . 0.0 110.433 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -124.58 149.04 47.44 Favored 'General case' 0 C--N 1.325 -0.475 0 N-CA-C 108.05 -1.093 . . . . 0.0 108.05 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . 171.99 132.28 1.47 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.542 1.151 . . . . 0.0 110.989 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 8.0 t0 -92.29 -2.79 56.21 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.421 0.718 . . . . 0.0 109.321 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -78.88 -0.32 30.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.138 . . . . 0.0 111.011 179.946 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.813 ' HB3' HD11 ' A' ' 39' ' ' LEU . 15.8 m170 -113.99 169.49 8.97 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.495 1.122 . . . . 0.0 109.534 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ALA . . . . . 0.439 ' HA ' ' NH2' ' A' ' 63' ' ' ARG . . . -109.17 129.25 55.49 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 1.136 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ASP . . . . . 0.609 ' HA ' HD22 ' A' ' 39' ' ' LEU . 4.5 p-10 -95.83 163.75 13.03 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.096 . . . . 0.0 109.291 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' PHE . . . . . . . . . . . . . 89.9 m-85 -111.32 178.98 4.16 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 111.003 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' LEU . . . . . 0.495 ' CB ' ' OE2' ' A' ' 56' ' ' GLU . 0.2 OUTLIER -60.85 -21.83 63.62 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.332 180.0 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLY . . . . . 0.513 ' O ' ' C ' ' A' ' 37' ' ' GLU . . . -88.22 32.04 4.54 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.509 1.131 . . . . 0.0 110.976 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . 0.513 ' C ' ' O ' ' A' ' 36' ' ' GLY . 6.1 pt-20 30.04 55.29 0.16 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -137.35 166.55 23.53 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.288 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . 0.813 HD11 ' HB3' ' A' ' 31' ' ' HIS . 0.0 OUTLIER -132.81 117.94 18.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.318 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' PHE . . . . . 0.508 ' CG ' ' O ' ' A' ' 40' ' ' PHE . 0.1 OUTLIER -105.07 19.14 21.12 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.966 -179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' PHE . . . . . 0.615 ' H ' HD12 ' A' ' 39' ' ' LEU . 0.7 OUTLIER -101.98 -0.06 34.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 110.981 179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -108.43 -50.88 2.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.538 1.149 . . . . 0.0 108.297 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' CYS . . . . . 0.429 ' O ' ' OD1' ' A' ' 44' ' ' ASP . 23.1 m -109.63 -59.95 1.84 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.518 1.136 . . . . 0.0 108.273 -179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . 0.475 ' CG ' ' O ' ' A' ' 44' ' ' ASP . 0.0 OUTLIER 62.32 14.83 7.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 20.7 mt -104.0 -62.93 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.319 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' CYS . . . . . . . . . . . . . 31.2 p -90.49 -10.68 42.73 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.517 1.136 . . . . 0.0 108.259 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . 0.602 ' O ' ' HB3' ' A' ' 48' ' ' ALA . . . -100.12 167.52 10.41 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.602 ' HB3' ' O ' ' A' ' 47' ' ' ALA . . . 77.59 64.78 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.097 . . . . 0.0 109.3 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 28.6 mt-10 -83.92 141.77 31.03 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.152 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -74.95 -0.89 20.18 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.448 1.092 . . . . 0.0 110.935 -179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -4.0 21.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ASN . . . . . . . . . . . . . 2.9 m120 -102.65 174.13 6.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' MET . . . . . 0.432 ' O ' ' HG2' ' A' ' 56' ' ' GLU . 0.6 OUTLIER -90.54 155.92 18.53 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.53 1.144 . . . . 0.0 111.009 -179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.593 ' HG2' ' N ' ' A' ' 55' ' ' ASP . 0.0 OUTLIER -64.5 -34.94 79.4 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.453 1.096 . . . . 0.0 111.053 179.988 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . 0.593 ' N ' ' HG2' ' A' ' 54' ' ' MET . 0.4 OUTLIER -59.27 -35.08 73.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.309 179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.495 ' OE2' ' CB ' ' A' ' 35' ' ' LEU . 0.7 OUTLIER -45.06 -44.83 10.54 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.148 . . . . 0.0 110.328 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . . . . . . . . . . . -64.84 -45.18 87.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . . . . . . . . . 28.7 t80 -50.53 -38.95 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.485 1.115 . . . . 0.0 110.977 -180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.436 ' NZ ' ' O ' ' A' ' 6' ' ' ILE . 4.6 tppp? -45.0 -53.09 8.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.334 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' HIS . . . . . 0.419 ' HA ' ' NH1' ' A' ' 63' ' ' ARG . 0.1 OUTLIER -44.99 -55.0 5.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.43 1.081 . . . . 0.0 109.607 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.402 ' O ' ' HB3' ' A' ' 64' ' ' HIS . 0.5 OUTLIER -64.92 -35.02 79.81 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.106 . . . . 0.0 110.414 179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' ALA . . . . . 0.681 ' HB1' ' CB ' ' A' ' 68' ' ' GLU . . . -64.14 -47.8 78.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 109.27 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' ARG . . . . . 0.439 ' NH2' ' HA ' ' A' ' 32' ' ' ALA . 0.1 OUTLIER -87.53 9.88 19.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 110.295 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . 0.405 ' HB2' ' O ' ' A' ' 60' ' ' HIS . 10.1 t-80 -84.7 -48.27 9.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 109.556 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -114.44 -59.73 1.98 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.438 1.086 . . . . 0.0 109.288 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . 0.627 HG12 ' H ' ' A' ' 67' ' ' ASP . 1.4 t -94.94 -154.81 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.331 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.627 ' H ' HG12 ' A' ' 66' ' ' VAL . 0.4 OUTLIER -135.53 133.02 37.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.237 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' GLU . . . . . 0.751 ' C ' HD13 ' A' ' 69' ' ' LEU . 1.8 tt0 -144.61 139.99 28.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.278 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' LEU . . . . . 0.839 HD22 ' H ' ' A' ' 69' ' ' LEU . 0.0 OUTLIER -134.98 130.03 35.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 0.0 109.249 -179.996 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' HIS . . . . . . . . . . . . . 1.2 t-80 -145.06 139.88 27.7 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.632 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -134.96 130.21 51.9 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.49 1.118 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -144.77 139.99 28.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.349 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' GLY . . . . . . . . . . . . . . . -135.09 130.13 5.34 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.549 1.156 . . . . 0.0 110.945 -179.942 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -143.61 139.59 29.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.536 0.786 . . . . 0.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 83.3 m-85 -71.8 -3.06 20.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 111.072 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 76' ' ' GLN . . . . . . . . . . . . . 18.9 mm-40 -107.01 -11.06 15.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.105 . . . . 0.0 110.355 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 77' ' ' LEU . . . . . 0.437 ' C ' HD23 ' A' ' 77' ' ' LEU . 8.6 tt -46.77 -65.2 0.6 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.295 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 78' ' ' GLY . . . . . . . . . . . . . . . 160.34 33.19 0.02 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.462 1.101 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 79' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 48.14 52.21 13.58 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 0.765 . . . . 0.0 110.314 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 80' ' ' ASN . . . . . 0.572 ' O ' HG23 ' A' ' 4' ' ' VAL . 1.2 t-20 -115.36 119.89 37.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 109.313 -179.912 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.448 HG23 ' O ' ' A' ' 81' ' ' VAL . 27.8 m -115.24 109.93 30.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.586 1.179 . . . . 0.0 109.317 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 82' ' ' LEU . . . . . 0.973 HD12 HG22 ' A' ' 4' ' ' VAL . 1.0 OUTLIER -124.94 120.04 30.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.409 1.068 . . . . 0.0 109.34 179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 83' ' ' LEU . . . . . 0.54 ' C ' HD23 ' A' ' 83' ' ' LEU . 6.5 tt -114.99 109.9 18.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . 0.471 ' CB ' HG13 ' A' ' 6' ' ' ILE . 1.2 ttpp -124.87 119.99 30.41 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 85' ' ' ASN . . . . . 0.496 ' OD1' HD21 ' A' ' 83' ' ' LEU . 3.4 m120 -115.02 112.71 23.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 0.0 109.2 -179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 86' ' ' GLY . . . . . . . . . . . . . . . -115.12 111.71 2.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.445 1.091 . . . . 0.0 110.958 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 87' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -123.34 119.97 31.65 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.529 0.782 . . . . 0.0 110.271 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 88' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -151.98 154.05 35.28 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.3 179.944 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.46 155.06 46.82 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 110.302 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 90' ' ' LEU . . . . . . . . . . . . . 6.9 mt -134.92 175.51 9.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 0.0 109.298 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 91' ' ' ARG . . . . . . . . . . . . . 1.5 ptm180 -71.66 -23.01 61.6 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.287 -179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 92' ' ' PHE . . . . . . . . . . . . . 1.1 t80 -76.33 -12.64 60.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.545 1.153 . . . . 0.0 111.057 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 93' ' ' TYR . . . . . . . . . . . . . 27.4 m-85 -105.53 124.51 49.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.482 1.114 . . . . 0.0 110.984 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 94' ' ' VAL . . . . . . . . . . . . . 9.0 p -106.96 -21.24 5.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.436 1.085 . . . . 0.0 109.359 -179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . 0.615 ' C ' ' CD1' ' A' ' 96' ' ' PHE . 3.7 tttp -96.57 -43.52 7.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.128 . . . . 0.0 109.284 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.615 ' CD1' ' C ' ' A' ' 95' ' ' LYS . 33.5 p90 35.89 39.93 0.08 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.54 1.15 . . . . 0.0 110.989 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . 0.584 ' N ' ' CD ' ' A' ' 98' ' ' PRO . . . -82.4 -45.81 6.77 Favored Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.46 1.1 . . . . 0.0 111.022 179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . 0.584 ' CD ' ' N ' ' A' ' 97' ' ' GLY . 18.4 Cg_endo -74.99 79.3 2.69 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.486 1.782 . . . . 0.0 111.041 179.943 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 99' ' ' GLY . . . . . . . . . . . . . . . -151.17 14.0 0.84 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.486 1.116 . . . . 0.0 111.035 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 100' ' ' ALA . . . . . . . . . . . . . . . -124.09 155.57 38.14 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.307 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -56.04 -35.02 39.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' ILE . . . . . . . . . . . . . 96.7 mt -57.1 -51.07 73.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.509 1.13 . . . . 0.0 109.302 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.449 ' HZ3' ' HB3' ' A' ' 98' ' ' PRO . 7.2 mmmm -57.59 -44.84 85.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.45 1.094 . . . . 0.0 109.284 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . 0.611 ' OE1' HG11 ' A' ' 7' ' ' VAL . 63.5 mm-40 -53.5 -41.05 65.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 110.333 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 105' ' ' PHE . . . . . 0.408 ' O ' ' N ' ' A' ' 109' ' ' ASP . 1.1 m-85 -63.7 -35.04 79.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 106' ' ' LYS . . . . . . . . . . . . . 18.5 ttpt -48.84 -28.49 3.77 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.527 1.142 . . . . 0.0 109.284 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 107' ' ' ILE . . . . . 0.621 HG12 HD23 ' A' ' 69' ' ' LEU . 1.5 mp -59.38 -14.96 6.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.404 1.065 . . . . 0.0 109.285 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 108' ' ' THR . . . . . 0.454 ' CG2' ' N ' ' A' ' 109' ' ' ASP . 0.5 OUTLIER -136.03 -50.9 0.71 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 110.363 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 109' ' ' ASP . . . . . 0.454 ' N ' ' CG2' ' A' ' 108' ' ' THR . 2.3 m-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.557 1.161 . . . . 0.0 109.296 -179.92 . . . . . . . . 1 1 . 1 stop_ save_