data_2jpc_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 2jpc _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 ' 15' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -76.64 -39.61 51.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -79.17 -7.53 58.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -90.28 -37.39 14.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.492 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 10.5 pt20 -68.53 -46.11 70.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 110.339 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.556 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 12.7 t -67.15 -55.3 18.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.482 ' CD1' HD23 ' A' ' 63' ' ' LEU . 9.7 tp -54.83 -18.74 5.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -79.13 -52.71 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.501 HD13 ' CG ' ' A' ' 28' ' ' TYR . 4.5 pp -71.95 -36.3 69.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.255 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.48 ' CG2' HD13 ' A' ' 21' ' ' LEU . 1.3 tt -59.84 -44.56 94.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.215 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.469 ' HA ' ' CD1' ' A' ' 64' ' ' LEU . 4.9 t0 -56.43 -40.68 75.16 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -86.3 16.13 4.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.619 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 89.0 125.74 2.63 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.508 1.13 . . . . 0.0 110.963 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.619 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.4 OUTLIER 166.18 78.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.447 0.734 . . . . 0.0 111.043 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.7 m -45.46 -96.43 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.564 1.165 . . . . 0.0 110.443 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -141.74 -49.3 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -50.0 -40.65 45.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.591 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -72.41 -40.21 55.24 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.493 1.121 . . . . 0.0 110.942 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 10.6 mt -63.79 -38.81 83.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.503 0.767 . . . . 0.0 109.24 -179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.463 ' O ' ' C ' ' A' ' 38' ' ' HIS . 8.3 p -67.94 -28.14 67.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -84.68 -24.03 29.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.271 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.449 ' HD3' ' CD2' ' A' ' 23' ' ' LEU . 1.2 ttmt -91.28 -55.28 3.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.569 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 1.5 mp -75.56 -55.44 5.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.569 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.4 m170 157.64 147.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.581 1.176 . . . . 0.0 109.587 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pt -52.68 92.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -166.34 49.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.53 -25.23 4.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.79 -53.54 11.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -50.16 -37.6 35.39 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.095 . . . . 0.0 110.386 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.504 HG12 ' CE1' ' A' ' 47' ' ' HIS . 2.1 t -65.35 -42.42 93.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -48.08 -38.64 18.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.358 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 6.2 m -72.62 -35.38 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 110.37 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.556 ' NE2' ' CG1' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -74.14 -44.84 52.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.617 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.484 ' O ' ' CE ' ' A' ' 52' ' ' MET . 20.3 mtp-105 -49.68 -43.66 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 110.275 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.4 mtt -62.63 -47.09 85.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.418 1.074 . . . . 0.0 111.024 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -66.12 -42.45 89.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.432 ' SD ' ' NE2' ' A' ' 47' ' ' HIS . 0.7 OUTLIER -52.52 -41.89 63.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.16 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.484 ' CE ' ' O ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -71.85 -38.22 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.977 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -74.2 -2.29 24.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.274 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -57.11 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.52 -19.39 23.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 52' ' ' MET . 1.7 mt-30 74.84 84.42 0.1 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 110.205 179.9 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.431 ' CG1' ' N ' ' A' ' 58' ' ' HIS . 97.8 t -128.34 -108.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.431 ' N ' ' CG1' ' A' ' 57' ' ' VAL . 0.5 OUTLIER -159.78 -75.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.543 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.421 ' C ' ' SD ' ' A' ' 52' ' ' MET . 14.5 ttmt -123.94 168.95 12.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.418 ' HB ' ' NH2' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -54.5 -36.86 36.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.515 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 51.9 m -63.72 -55.37 23.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.375 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 13.6 mm-40 -62.19 -45.86 91.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.482 HD23 ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -64.78 -34.54 78.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.588 1.18 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.469 ' CD1' ' HA ' ' A' ' 25' ' ' ASP . 1.0 OUTLIER -53.35 -42.6 66.95 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.563 1.165 . . . . 0.0 109.246 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -68.77 -31.65 70.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.89 -53.03 61.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 108.302 -179.909 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.09 -36.28 83.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.917 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.1 ttt180 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -41.97 91.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.262 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.477 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 19.6 mp0 -87.41 -30.48 20.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.249 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.62 -30.52 69.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.428 1.08 . . . . 0.0 110.273 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.422 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.0 pt20 -86.54 -42.32 13.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.422 ' N ' ' CG ' ' A' ' 19' ' ' GLN . 44.4 t -69.78 -34.87 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.504 HD12 ' CD1' ' A' ' 63' ' ' LEU . 2.9 tp -63.47 -59.66 4.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.09 -35.67 5.14 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.622 1.201 . . . . 0.0 109.224 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.492 ' CD1' ' HD3' ' A' ' 36' ' ' LYS . 8.0 tt -77.96 -56.15 4.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.585 1.178 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.422 HG22 ' N ' ' A' ' 25' ' ' ASP . 1.9 tt -50.54 -30.35 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.425 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 44.1 t0 -64.29 -55.78 19.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -58.21 -27.17 63.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.213 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 145.56 -141.66 9.98 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.556 1.16 . . . . 0.0 110.951 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.573 ' CE2' ' HE3' ' A' ' 36' ' ' LYS . 45.3 m-85 62.66 67.6 0.7 Allowed 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.469 0.746 . . . . 0.0 111.041 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.445 ' C ' ' O ' ' A' ' 28' ' ' TYR . 82.3 m -34.86 -73.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -138.62 -61.72 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.437 ' CG ' HD13 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -59.05 -21.87 59.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.7 179.881 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -70.13 -44.33 60.91 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 110.961 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.558 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.6 mt -67.56 -21.87 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 0.767 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -77.0 -43.99 32.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.413 1.07 . . . . 0.0 110.003 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -84.9 -25.5 27.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.573 ' HE3' ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.64 -55.1 3.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.635 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 4.5 tp -80.57 -51.87 8.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.28 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.635 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 20.4 t60 151.77 136.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.61 1.194 . . . . 0.0 109.606 179.9 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 34' ' ' SER . 12.0 mt -38.93 103.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.462 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.16 49.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.072 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.437 HD13 ' CG ' ' A' ' 31' ' ' HIS . 3.2 mt -57.25 -28.42 30.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.392 1.057 . . . . 0.0 109.227 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -72.0 -36.81 69.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.462 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -65.3 -43.39 91.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.416 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 54.6 t -58.94 -37.36 66.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -56.01 -49.06 74.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 26.8 m -65.35 -40.87 94.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 110.439 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 41.3 m170 -61.56 -35.14 76.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.597 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.456 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 2.5 ttp180 -57.76 -54.91 41.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.6 mtm -52.38 -31.91 36.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -74.23 -43.43 57.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.484 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 4.6 mtp -65.53 -45.28 84.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.963 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.526 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 31.6 mmt -67.86 -20.5 65.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.589 1.18 . . . . 0.0 110.959 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -82.66 -44.0 16.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 44.0 mmtt -75.47 -54.05 7.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.484 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.0 OUTLIER -66.22 -25.52 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.236 -179.909 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 59.64 27.12 16.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.526 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 3.7 m -86.7 -163.08 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.237 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.411 ' N ' HG22 ' A' ' 57' ' ' VAL . 0.7 OUTLIER -80.44 -77.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.645 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.4 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -143.15 -155.51 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.456 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 23.7 t -64.64 -29.22 46.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 5.5 t -68.09 -54.44 18.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 110.334 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 12.7 tp10 -54.95 -46.14 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.504 ' CD1' HD12 ' A' ' 21' ' ' LEU . 23.3 tp -62.79 -40.72 98.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 109.323 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.6 mp -50.24 -34.25 22.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.7 t30 -78.41 -28.0 46.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 63' ' ' LEU . 1.0 OUTLIER -65.0 -62.21 1.69 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.478 1.112 . . . . 0.0 108.389 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.425 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -51.93 -39.53 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.327 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.0 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 30.5 mtp85 -64.93 -43.92 91.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.6 mp0 -84.51 -8.38 58.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -90.59 -39.1 12.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.343 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 13.1 pt20 -70.75 -41.59 71.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.342 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.609 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 20.1 t -69.15 -57.51 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.483 ' CD1' ' CD2' ' A' ' 63' ' ' LEU . 6.5 tp -54.16 -19.86 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.32 -52.31 9.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.538 HD11 ' CG ' ' A' ' 28' ' ' TYR . 4.5 pp -73.19 -33.59 65.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.477 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 1.3 tt -66.19 -38.9 82.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.427 1.079 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -42.79 92.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.319 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -85.4 13.18 6.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.537 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 91.95 127.8 4.18 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.455 1.097 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.538 ' CG ' HD11 ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.93 79.11 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 0.76 . . . . 0.0 110.981 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 28' ' ' TYR . 22.0 m -41.73 -93.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.391 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -144.7 -48.64 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 p80 -49.26 -33.97 14.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 109.615 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -79.67 -42.32 11.59 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.465 HG22 ' CD1' ' A' ' 37' ' ' LEU . 3.4 mt -57.45 -31.33 38.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.386 0.698 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.457 ' O ' ' C ' ' A' ' 38' ' ' HIS . 56.5 p -71.57 -49.82 36.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.608 1.192 . . . . 0.0 110.013 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -75.77 -12.63 60.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.318 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 32' ' ' GLY . 7.0 tttp -91.01 -58.88 2.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.599 ' O ' ' CD2' ' A' ' 38' ' ' HIS . 20.3 mt -82.1 -51.12 8.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.187 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.599 ' CD2' ' O ' ' A' ' 37' ' ' LEU . 5.5 m-70 158.82 143.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.587 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 60.7 mt -44.15 105.56 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 175.6 58.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 109.976 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.404 ' CG1' ' HB3' ' A' ' 34' ' ' SER . 6.8 mt -61.44 -25.05 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mmtp -72.75 -54.48 8.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -49.96 -33.08 16.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.46 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.1 t -66.55 -44.78 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -46.96 -41.51 16.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 16.7 m -68.47 -42.63 78.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 0.0 110.375 -179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.609 ' NE2' ' CG1' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -63.57 -46.78 84.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.636 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.476 ' CD ' HG22 ' A' ' 60' ' ' VAL . 60.1 mtp180 -47.45 -44.74 25.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.2 tpp -60.15 -38.89 84.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -76.41 -43.75 39.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.469 ' SD ' ' NE2' ' A' ' 47' ' ' HIS . 3.9 ttp -54.82 -43.96 73.43 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.446 ' HE3' ' CD1' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -74.43 -33.55 62.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.041 179.886 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.53 -3.35 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -55.58 3.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.585 1.178 . . . . 0.0 109.428 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.425 ' CD2' ' O ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -90.69 -13.85 33.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.894 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 68.78 79.72 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.445 ' CG1' ' N ' ' A' ' 58' ' ' HIS . 87.7 t -121.4 -109.07 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.445 ' N ' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -158.94 -77.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.604 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.411 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.4 OUTLIER -126.74 172.06 10.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.621 1.201 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.476 HG22 ' CD ' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -53.29 -44.98 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.365 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 33.3 p -58.34 -50.76 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -65.78 -50.91 63.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 110.252 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.483 ' CD2' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -59.53 -33.02 70.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.359 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.451 ' CD1' ' O ' ' A' ' 24' ' ' ILE . 1.7 tp -58.13 -42.13 85.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 80.9 m-20 -67.98 -25.49 65.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -48.67 80.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 108.329 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.47 -44.59 96.02 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.343 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.213 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.485 ' O ' ' CG2' ' A' ' 20' ' ' VAL . 0.1 OUTLIER -67.75 -49.21 63.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.23 -179.936 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.51 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 27.6 mp0 -86.74 -24.5 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.9 mtt-85 -65.46 -32.82 74.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.359 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -86.3 -38.41 17.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.485 ' CG2' ' O ' ' A' ' 16' ' ' ARG . 26.6 t -73.43 -39.53 54.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.595 1.184 . . . . 0.0 109.376 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.51 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 7.8 tp -60.87 -60.84 3.15 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 42.0 mttt -46.46 -37.24 7.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.567 HD22 ' CD1' ' A' ' 28' ' ' TYR . 6.4 tt -75.66 -56.41 4.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.421 1.076 . . . . 0.0 109.258 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.462 HD12 ' CG1' ' A' ' 60' ' ' VAL . 1.1 tt -51.21 -25.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -69.52 -47.73 62.81 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -52.78 -42.06 64.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.467 1.104 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.615 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 135.16 92.82 0.41 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.442 1.089 . . . . 0.0 110.984 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.615 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 95.5 m-85 -164.11 70.03 0.19 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 0.774 . . . . 0.0 110.998 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.525 ' C ' ' O ' ' A' ' 28' ' ' TYR . 2.3 m -28.65 -79.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.328 -179.886 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m-20 -140.91 -56.29 0.5 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -58.68 -17.96 26.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.584 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -76.44 -47.84 9.99 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.922 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.528 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.5 mt -67.52 -13.07 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.612 0.831 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.474 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -85.04 -47.04 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.405 1.066 . . . . 0.0 109.978 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -83.98 -23.81 30.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.601 1.188 . . . . 0.0 110.387 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.52 ' HE3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.82 -56.28 3.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.147 . . . . 0.0 109.319 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.595 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 3.0 tp -79.29 -53.67 6.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.595 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 2.1 m170 156.04 135.46 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 109.575 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 34' ' ' SER . 1.1 pp -37.54 98.39 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -173.24 51.69 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.561 1.163 . . . . 0.0 110.033 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.7 mt -56.5 -28.4 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.237 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.16 -46.48 42.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.405 ' CB ' ' OG ' ' A' ' 40' ' ' SER . 3.1 m -50.93 -40.57 57.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.411 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 37.4 t -64.0 -43.3 97.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -44.72 -43.59 8.56 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.582 1.176 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.9 m -70.12 -34.59 73.28 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.48 1.112 . . . . 0.0 110.376 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.402 ' O ' ' SD ' ' A' ' 51' ' ' MET . 55.2 m170 -72.59 -32.52 66.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.559 -179.913 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . . . . . . . . . 40.2 mtm180 -57.39 -53.27 60.07 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.507 1.129 . . . . 0.0 110.367 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -34.55 73.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.397 1.061 . . . . 0.0 111.013 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -64.94 -48.06 75.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.404 1.065 . . . . 0.0 109.269 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.476 ' HG3' ' CG ' ' A' ' 17' ' ' GLU . 2.9 mtp -59.08 -45.53 90.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.497 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 34.7 mmt -66.28 -16.53 64.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.417 1.073 . . . . 0.0 111.042 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.85 -44.45 9.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mmtp -71.89 -55.95 6.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.441 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.2 mp -69.81 -20.66 63.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.228 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 55.42 34.94 24.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.497 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 17.1 m -93.12 -159.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -85.08 -86.09 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.56 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.415 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -126.81 -171.95 2.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.357 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.48 HG12 ' CD1' ' A' ' 64' ' ' LEU . 21.4 t -62.12 -38.81 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.3 m -56.74 -56.59 19.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.12 -30.23 66.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.409 1.068 . . . . 0.0 110.336 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.49 ' CD2' HD13 ' A' ' 21' ' ' LEU . 15.3 tp -71.59 -44.75 63.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.48 ' CD1' HG12 ' A' ' 60' ' ' VAL . 7.2 mp -48.83 -37.58 19.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -72.98 -31.66 64.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.464 1.102 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -57.99 -55.47 34.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.348 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -57.4 -37.82 73.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 34.4 ttt85 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 -179.958 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.08 -51.24 64.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mp0 -60.78 -50.17 74.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.32 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -62.4 -31.83 72.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.317 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 28.5 tp60 -72.21 -56.06 6.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 17.7 t -65.86 -39.67 85.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.506 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 25.3 tp -58.62 -33.98 70.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.401 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -61.52 -49.96 74.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.618 ' HG ' ' CD1' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -72.33 -51.7 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.37 1.044 . . . . 0.0 109.37 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.505 ' O ' ' CD1' ' A' ' 64' ' ' LEU . 1.4 tt -49.82 -32.76 7.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.414 0 O-C-N 124.492 1.12 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 35.1 t0 -64.82 -45.77 84.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.38 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.45 ' O ' ' NH2' ' A' ' 68' ' ' ARG . 0.5 OUTLIER -59.82 -55.71 30.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.254 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.609 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 142.21 121.56 1.69 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.555 1.159 . . . . 0.0 111.013 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.618 ' CD1' ' HG ' ' A' ' 23' ' ' LEU . 82.7 m-85 -160.08 -40.31 0.05 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.807 . . . . 0.0 110.94 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.5 OUTLIER 83.61 -54.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.497 ' N ' ' CG2' ' A' ' 29' ' ' THR . 0.3 OUTLIER 175.08 -53.95 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -53.91 -47.05 71.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.659 1.225 . . . . 0.0 109.644 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -58.14 -49.45 75.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.485 1.116 . . . . 0.0 111.032 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 37' ' ' LEU . 26.8 mt -52.49 -33.73 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.537 0.787 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.497 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.0 OUTLIER -72.98 -22.38 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.029 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -88.76 -29.68 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.555 ' NZ ' ' CD1' ' A' ' 37' ' ' LEU . 7.4 tttm -91.65 -52.87 4.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.253 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.555 ' CD1' ' NZ ' ' A' ' 36' ' ' LYS . 1.0 OUTLIER -83.76 -9.94 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.923 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.526 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 3.7 t-80 89.5 155.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.646 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.49 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.0 pp -37.88 104.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -176.92 46.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 109.94 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.411 HG21 ' ND2' ' A' ' 30' ' ' ASN . 3.7 mt -65.26 -36.11 76.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -60.51 -41.38 94.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -60.87 -39.32 88.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.411 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 55.1 t -55.02 -40.75 55.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.598 1.186 . . . . 0.0 109.361 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -56.9 -51.27 69.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 8.4 m -60.22 -30.89 69.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 4.1 m-70 -71.8 -38.68 70.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.658 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.417 ' NH2' ' HA ' ' A' ' 60' ' ' VAL . 0.3 OUTLIER -50.87 -47.36 60.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 110.348 179.891 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.9 mtt -62.89 -41.2 99.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.048 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 74.4 m-20 -65.84 -42.49 90.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.479 ' HG3' ' CG ' ' A' ' 17' ' ' GLU . 3.7 mtp -61.79 -56.22 21.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 111.004 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.432 ' CE ' HD23 ' A' ' 63' ' ' LEU . 34.2 mmt -61.05 -13.58 17.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 111.027 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -74.08 -48.12 31.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.8 mmmp? -90.27 -45.82 8.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.505 ' CD1' HD23 ' A' ' 21' ' ' LEU . 1.5 mt -63.29 -59.79 4.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 13.1 mt-30 83.52 39.25 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.28 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.476 ' CG2' ' HB3' ' A' ' 55' ' ' LEU . 1.6 t -92.7 -141.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -116.2 -71.93 0.72 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.449 ' O ' ' CB ' ' A' ' 63' ' ' LEU . 6.7 tttp -145.75 -151.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.445 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 40.4 t -71.34 -36.75 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 15.1 m -65.05 -58.1 6.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.412 1.07 . . . . 0.0 110.399 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -47.44 85.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.255 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.501 ' HG ' ' CD1' ' A' ' 21' ' ' LEU . 20.3 tp -55.84 -36.98 68.11 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.505 ' CD1' ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -60.16 -36.78 78.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.9 t30 -75.57 -14.79 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 109.268 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.74 -57.23 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.215 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.95 -52.26 51.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 0.0 109.267 -179.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.45 ' NH2' ' O ' ' A' ' 26' ' ' GLU . 16.4 tpp180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.89 -39.58 15.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 110.245 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.52 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 5.0 mp0 -81.21 -22.66 38.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.265 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.02 -50.55 14.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.27 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 19.2 pt20 -56.63 -47.71 79.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.455 ' CG2' ' CD2' ' A' ' 37' ' ' LEU . 85.3 t -68.28 -51.51 47.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.245 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 11.9 tp -55.91 -21.25 19.38 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 32.5 tttt -74.46 -51.02 16.03 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.618 1.199 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.485 ' CD2' ' HD3' ' A' ' 36' ' ' LYS . 3.9 pp -74.57 -32.3 62.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.485 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -73.4 -34.2 42.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -58.18 -46.03 86.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.26 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -93.77 28.71 2.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 110.313 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 60.84 163.16 0.17 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.514 ' O ' ' CB ' ' A' ' 29' ' ' THR . 0.2 OUTLIER 176.34 -44.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 0.772 . . . . 0.0 110.976 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.514 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.92 137.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 110.416 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -41.95 -36.29 1.06 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.434 1.084 . . . . 0.0 109.341 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.99 -50.05 74.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -71.29 -49.88 24.27 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.574 1.171 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.481 HD11 ' CD1' ' A' ' 23' ' ' LEU . 10.6 mt -47.88 -33.13 3.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.491 0.76 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.484 ' O ' ' C ' ' A' ' 38' ' ' HIS . 6.2 p -69.38 -45.25 69.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -65.08 -24.05 67.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.597 1.186 . . . . 0.0 110.336 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.485 ' HD3' ' CD2' ' A' ' 23' ' ' LEU . 5.5 tttt -91.77 -53.38 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.455 ' CD2' ' CG2' ' A' ' 20' ' ' VAL . 5.9 mp -90.3 24.9 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.484 ' C ' ' O ' ' A' ' 34' ' ' SER . 1.7 m80 60.47 145.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.52 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.429 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.1 mp -37.5 102.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.02 43.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.975 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.6 mt -51.48 -32.9 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -44.81 69.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.375 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.3 m -52.75 -41.02 63.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.3 t -59.47 -46.8 92.51 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -45.54 -42.9 11.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.573 1.171 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 2.5 m -71.46 -39.93 70.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 2.0 m80 -66.19 -33.5 75.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.631 1.207 . . . . 0.0 109.71 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.438 ' CZ ' HG22 ' A' ' 60' ' ' VAL . 55.6 mtt180 -57.93 -53.79 54.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.361 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 13.8 ttm -55.58 -33.59 64.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.578 1.174 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 20.1 m120 -68.92 -47.11 66.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.523 ' O ' ' CD2' ' A' ' 55' ' ' LEU . 6.9 mtp -56.64 -48.26 77.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.909 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.488 ' O ' ' N ' ' A' ' 56' ' ' GLN . 0.0 OUTLIER -58.75 -51.87 68.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 111.015 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.43 21.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.21 -57.19 2.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.523 ' CD2' ' O ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -89.71 -28.85 19.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.512 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.2 mt-30 87.06 58.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.409 1.068 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.472 ' CG1' ' HG3' ' A' ' 52' ' ' MET . 2.4 p -112.81 -169.22 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.414 1.071 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.434 ' N ' HG13 ' A' ' 57' ' ' VAL . 2.3 t60 -85.48 -77.87 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.562 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.58 -149.45 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.459 HG13 ' CD1' ' A' ' 24' ' ' ILE . 84.5 t -83.46 -26.17 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.5 p -64.65 -62.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.97 -20.63 17.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.349 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.499 HD12 ' CD1' ' A' ' 55' ' ' LEU . 1.6 tp -76.74 -43.73 36.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 109.297 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.472 ' CD1' HG22 ' A' ' 24' ' ' ILE . 0.1 OUTLIER -52.8 -35.66 57.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 30.8 t30 -80.43 -24.51 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 12.6 m -68.3 -36.02 78.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 108.3 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -88.13 -49.94 6.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 1.062 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -67.73 -46.97 70.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 20.8 mp0 -81.3 -24.0 37.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -65.09 -36.63 84.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.487 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 6.6 pt20 -75.97 -45.09 36.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.603 1.189 . . . . 0.0 110.348 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.554 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 17.3 t -70.28 -47.17 68.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.516 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 5.5 tp -56.75 -28.4 61.08 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -66.39 -53.61 33.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.578 ' CD1' ' N ' ' A' ' 24' ' ' ILE . 4.2 pp -70.87 -49.78 42.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.578 ' N ' ' CD1' ' A' ' 23' ' ' LEU . 1.7 tt -47.13 -28.89 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 0.0 109.266 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 65.0 t0 -72.88 -42.05 64.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' LEU . 7.5 tt0 -62.86 -57.75 9.77 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.565 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 147.75 118.78 1.05 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.584 1.177 . . . . 0.0 110.986 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.565 ' CG ' ' O ' ' A' ' 27' ' ' GLY . 86.4 m-85 -165.2 -45.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 0.745 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 77.35 -77.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.143 . . . . 0.0 110.385 -179.903 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -152.46 -60.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 7.4 p80 -53.5 -29.47 36.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.586 1.179 . . . . 0.0 109.651 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -83.13 -39.87 9.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 0.0 111.088 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.469 HG22 ' CG2' ' A' ' 44' ' ' VAL . 5.5 mt -71.35 -10.45 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 109.358 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.533 ' O ' ' C ' ' A' ' 38' ' ' HIS . 54.7 p -87.3 -52.77 5.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -68.42 -20.88 64.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.277 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.412 ' NZ ' HD23 ' A' ' 23' ' ' LEU . 37.3 tttm -92.45 -54.79 3.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.426 ' O ' ' O ' ' A' ' 38' ' ' HIS . 2.1 mp -94.93 28.48 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.351 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.533 ' C ' ' O ' ' A' ' 34' ' ' SER . 0.0 OUTLIER 59.7 149.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.102 . . . . 0.0 109.636 -179.909 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -37.91 117.98 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.539 1.149 . . . . 0.0 109.372 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 177.06 44.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.981 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.7 mt -59.82 -43.42 91.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.3 ttmt -62.95 -40.5 97.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 m -56.1 -39.22 71.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.628 1.205 . . . . 0.0 110.441 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.469 ' CG2' HG22 ' A' ' 33' ' ' ILE . 89.3 t -65.81 -31.45 53.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 0.0 109.392 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -57.42 -49.23 76.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.293 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 65.8 m -68.4 -49.62 58.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.432 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.609 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -58.62 -42.88 89.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 0.0 109.594 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.466 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.2 ttp180 -49.7 -45.6 49.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.359 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.3 ttt -60.25 -40.16 89.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 111.087 179.885 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 43.7 t-20 -56.09 -49.4 73.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.609 ' SD ' ' CD2' ' A' ' 47' ' ' HIS . 1.3 mpp? -58.8 -38.23 78.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.437 ' HE3' ' CG2' ' A' ' 57' ' ' VAL . 0.0 OUTLIER -69.32 -14.92 63.2 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.28 -28.37 17.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.91 -54.43 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.416 1.072 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.51 ' CD1' ' O ' ' A' ' 51' ' ' MET . 2.6 mp -72.58 -23.65 60.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.372 1.045 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' MET . 16.1 mt-30 65.07 19.15 11.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.231 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.437 ' CG2' ' HE3' ' A' ' 52' ' ' MET . 6.8 m -71.03 -154.95 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.352 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.427 ' N ' HG21 ' A' ' 57' ' ' VAL . 0.6 OUTLIER -106.46 -58.89 1.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.493 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -155.57 -154.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.466 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 64.2 t -68.47 -35.82 72.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 73.4 p -59.13 -55.61 32.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.45 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.5 tm-20 -66.99 -34.25 77.35 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.531 1.145 . . . . 0.0 110.249 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.478 ' CD2' HD11 ' A' ' 21' ' ' LEU . 42.0 tp -62.26 -45.13 94.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.503 ' CD1' ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -54.64 -43.26 72.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -66.62 -20.78 66.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.262 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -80.88 -56.97 3.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.593 1.183 . . . . 0.0 108.357 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -66.46 -29.17 69.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.143 . . . . 0.0 109.232 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 64' ' ' LEU . 4.2 tpm_? . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 110.259 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.478 ' O ' ' CG2' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -70.88 -48.32 54.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 110.373 179.912 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.442 ' HB3' ' SD ' ' A' ' 51' ' ' MET . 29.5 mp0 -78.07 -20.21 52.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 23.3 mtt180 -71.87 -46.63 57.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -66.54 -38.68 87.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 0.0 110.33 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.48 ' CG1' ' NH2' ' A' ' 48' ' ' ARG . 28.1 t -64.45 -36.83 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.627 HD12 ' CD1' ' A' ' 63' ' ' LEU . 6.6 tp -69.96 -30.61 68.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -60.58 -56.75 17.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.199 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.474 HD13 ' CB ' ' A' ' 28' ' ' TYR . 3.9 pp -62.39 -40.83 97.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.258 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.501 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 0.1 OUTLIER -57.93 -46.51 87.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.436 ' CB ' ' HB3' ' A' ' 67' ' ' ALA . 20.5 t70 -50.76 -38.31 47.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -94.85 27.74 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.528 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 71.54 134.75 0.14 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.554 1.158 . . . . 0.0 111.09 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.528 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.2 OUTLIER 171.01 78.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.968 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.435 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 82.5 p -36.66 -91.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.374 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.435 ' N ' ' OG1' ' A' ' 29' ' ' THR . 1.4 t-20 -148.96 -49.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -48.33 -34.28 10.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.532 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.411 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -75.1 -51.63 7.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.449 HG21 ' CG2' ' A' ' 44' ' ' VAL . 1.7 mt -47.78 -26.76 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.52 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.2 p -75.35 -49.98 17.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 110.039 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -19.79 65.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.286 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -92.15 -55.41 3.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.47 ' CD2' HG23 ' A' ' 20' ' ' VAL . 4.5 mp -96.15 30.31 2.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.626 1.204 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.52 ' CA ' ' O ' ' A' ' 34' ' ' SER . 1.1 t-160 59.1 151.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.605 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.439 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.1 tp -37.69 105.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.412 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.18 41.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 110.06 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.438 ' CG1' ' HB3' ' A' ' 34' ' ' SER . 6.8 mt -57.53 -36.35 53.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -63.08 -43.1 99.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' CE1' ' A' ' 47' ' ' HIS . 12.1 m -57.27 -39.46 75.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.47 ' CG1' ' NE ' ' A' ' 48' ' ' ARG . 75.9 t -57.9 -42.02 81.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -53.44 -46.49 69.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.283 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.0 m -72.81 -43.55 62.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.623 1.202 . . . . 0.0 110.399 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.467 ' CE1' ' CG2' ' A' ' 43' ' ' THR . 44.1 m170 -61.51 -33.99 74.75 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.576 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.48 ' NH2' ' CG1' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -60.7 -56.74 17.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.578 1.174 . . . . 0.0 110.325 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -47.57 -34.09 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 111.03 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -67.69 -43.94 78.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.209 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.493 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 1.7 tpp -67.37 -54.77 17.63 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 111.012 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.478 ' CE ' ' CD2' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -49.39 -34.96 17.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.982 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.84 -19.31 30.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.576 1.173 . . . . 0.0 110.357 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.13 -52.2 9.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.502 HD12 ' CD1' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.55 -8.37 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 109.319 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 91.8 mt-30 66.97 19.29 10.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 110.246 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.54 ' CG1' ' N ' ' A' ' 58' ' ' HIS . 1.6 p -66.02 -151.71 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.274 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.54 ' N ' ' CG1' ' A' ' 57' ' ' VAL . 5.1 t-80 -114.97 -61.91 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.626 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -145.59 -149.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.462 ' CG2' ' HD3' ' A' ' 48' ' ' ARG . 53.6 t -80.27 -32.29 13.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 11.1 m -62.52 -63.09 1.33 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 0.0 110.35 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.474 ' HB3' ' CG2' ' A' ' 57' ' ' VAL . 1.0 OUTLIER -59.84 -29.77 68.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.627 ' CD1' HD12 ' A' ' 21' ' ' LEU . 23.2 tp -74.99 -36.04 62.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.386 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.501 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 2.1 mt -54.37 -39.71 67.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -73.19 -31.41 64.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 109.222 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -58.08 -58.45 8.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 108.246 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.436 ' HB3' ' CB ' ' A' ' 25' ' ' ASP . . . -57.42 -35.42 70.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.2 mpp_? . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.206 -179.878 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.562 ' CD2' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.477 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 3.6 mpt_? -56.85 -49.16 76.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.51 ' CG ' ' SD ' ' A' ' 51' ' ' MET . 24.2 mp0 -75.2 -36.13 61.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.07 . . . . 0.0 110.252 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -55.74 -43.72 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.416 1.072 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 5.7 pt20 -68.13 -34.34 76.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.451 ' N ' ' HG3' ' A' ' 19' ' ' GLN . 58.3 t -76.58 -47.5 29.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 24' ' ' ILE . 0.4 OUTLIER -54.45 -23.1 14.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.9 tttt -74.81 -54.24 7.67 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 109.394 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.58 HD12 ' CD1' ' A' ' 28' ' ' TYR . 3.6 pp -70.37 -46.33 64.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.352 179.881 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.514 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 2.0 tt -49.23 -36.42 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -64.9 -42.09 95.05 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.88 -58.26 8.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.622 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 145.87 119.48 1.22 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.622 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 68.2 m-85 -162.31 -41.39 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.932 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.485 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.1 m 81.11 -77.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -156.17 -65.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -49.58 -24.17 2.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.618 1.199 . . . . 0.0 109.718 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -85.53 -49.27 4.44 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.1 mt -53.33 -42.71 48.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.494 0.761 . . . . 0.0 109.263 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 38' ' ' HIS . 1.4 m -69.81 -38.94 76.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.986 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -23.38 64.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.44 ' HD3' ' CD2' ' A' ' 23' ' ' LEU . 30.7 tttm -91.4 -54.99 3.68 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.524 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 0.6 OUTLIER -73.13 -54.98 7.12 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.2 t-80 160.5 135.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.653 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' HIS . 6.1 mt -38.23 106.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.097 . . . . 0.0 109.349 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.58 56.32 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.529 1.143 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.45 ' N ' ' OG ' ' A' ' 34' ' ' SER . 4.9 mt -52.89 -27.72 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.231 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 27.3 tttt -70.35 -44.06 68.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.068 . . . . 0.0 109.398 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.479 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.37 -43.0 96.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 18.3 t -62.36 -32.45 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.223 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.58 -47.73 81.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 77.5 m -64.22 -46.18 84.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 110.415 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.414 ' O ' ' SD ' ' A' ' 51' ' ' MET . 58.5 m170 -53.62 -41.22 66.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.503 1.127 . . . . 0.0 109.564 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.487 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 3.9 tmm_? -56.25 -52.14 65.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.367 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 4.4 ttm -50.1 -31.17 12.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.574 1.171 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -74.9 -27.08 60.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.51 ' SD ' ' CG ' ' A' ' 17' ' ' GLU . 1.2 mpp? -83.07 -15.59 50.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.955 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.454 ' CE ' ' O ' ' A' ' 59' ' ' LYS . 18.7 mmt -89.97 -26.39 20.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.572 1.17 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 8.8 ttt85 -91.84 -27.25 18.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.78 -57.77 3.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.506 ' CD1' ' O ' ' A' ' 51' ' ' MET . 2.1 mp -82.19 -0.17 43.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.0 109.207 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 57.18 20.32 5.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.357 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.486 ' CG1' ' HB3' ' A' ' 62' ' ' GLU . 48.5 t -78.17 169.21 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.432 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -76.88 -77.11 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.465 1.103 . . . . 0.0 109.535 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.454 ' O ' ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -125.8 -163.22 1.19 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.487 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 2.2 t -71.55 -34.76 53.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.397 1.06 . . . . 0.0 109.281 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 4.9 m -59.01 -55.05 40.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.382 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.486 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 4.4 tp10 -60.95 -35.68 77.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.486 ' CD1' HD22 ' A' ' 55' ' ' LEU . 5.4 tp -75.4 -26.05 58.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.514 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 0.1 OUTLIER -60.03 -43.68 95.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.303 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -75.23 -27.81 59.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 22.5 m -60.65 -58.63 7.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.33 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -60.34 -38.5 83.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.5 ttt85 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.137 . . . . 0.0 110.302 -179.975 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.408 ' O ' HG21 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -57.97 -56.31 23.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 110.233 -179.894 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.564 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 3.2 mp0 -65.09 -41.47 94.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 ttm180 -63.95 -28.97 70.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -69.04 -49.31 58.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.643 ' HB ' ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -72.19 -42.57 66.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.591 ' CD1' ' CD2' ' A' ' 63' ' ' LEU . 9.8 tp -55.56 -24.92 35.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.336 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -71.75 -52.92 15.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.499 ' CD2' HD12 ' A' ' 37' ' ' LEU . 4.3 pp -70.4 -44.07 68.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.181 . . . . 0.0 109.253 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.465 ' CG2' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -46.62 -38.79 3.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.54 -36.47 73.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 109.357 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.588 ' OE1' ' CE2' ' A' ' 28' ' ' TYR . 2.8 tm-20 -63.91 -59.05 4.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 0.0 110.309 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.567 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 146.95 113.65 0.78 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.588 ' CE2' ' OE1' ' A' ' 26' ' ' GLU . 68.4 m-85 -166.37 -39.88 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 0.792 . . . . 0.0 111.02 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 18.4 m 70.43 -79.02 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.406 1.066 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 14.2 m120 -150.59 -65.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.283 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 t60 -48.1 -32.66 7.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.51 -44.18 9.69 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.49 HG23 ' CG1' ' A' ' 20' ' ' VAL . 8.6 mt -64.28 -26.4 40.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.514 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.3 p -70.15 -49.18 53.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.017 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -66.5 -20.76 66.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 69.2 tttt -91.81 -55.18 3.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.396 1.06 . . . . 0.0 109.259 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.499 HD12 ' CD2' ' A' ' 23' ' ' LEU . 6.6 mp -93.42 26.65 2.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.34 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.514 ' CA ' ' O ' ' A' ' 34' ' ' SER . 0.1 OUTLIER 59.78 149.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.6 -179.912 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.434 ' C ' ' O ' ' A' ' 38' ' ' HIS . 1.1 tp -36.93 108.71 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.095 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -175.08 51.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.506 1.129 . . . . 0.0 109.939 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.8 mt -67.4 -30.61 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -69.34 -42.6 75.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -57.21 -37.85 72.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 65.9 t -61.99 -41.03 89.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -52.17 -47.17 65.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 40.3 m -73.72 -49.52 25.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 110.427 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.643 ' CE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -54.24 -41.38 68.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.577 HH12 ' NZ ' ' A' ' 59' ' ' LYS . 25.1 ttp180 -55.75 -51.04 68.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 mtp -46.28 -37.92 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 111.022 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -72.07 -32.73 67.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.624 ' SD ' ' CE1' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -70.75 -42.65 70.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 111.006 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.546 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 30.2 mmt -56.19 -42.81 77.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 -75.71 -19.76 58.85 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.51 1.131 . . . . 0.0 110.258 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.28 -57.28 6.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.523 ' CD2' ' N ' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -90.7 -15.19 30.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 179.926 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' MET . 13.9 mt-30 74.49 36.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.546 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 23.3 m -84.54 -135.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.232 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.425 ' N ' ' CG2' ' A' ' 57' ' ' VAL . 2.8 t-80 -135.27 -51.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.534 -179.889 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.577 ' NZ ' HH12 ' A' ' 48' ' ' ARG . 3.2 tttp -150.55 -158.61 0.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.323 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.431 ' CG1' HD12 ' A' ' 64' ' ' LEU . 53.7 t -70.07 -34.89 61.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 86.5 m -62.43 -57.65 10.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 0.0 110.353 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -58.2 -51.49 69.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.591 ' CD2' ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -58.92 -40.8 85.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.502 1.127 . . . . 0.0 109.365 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.431 HD12 ' CG1' ' A' ' 60' ' ' VAL . 2.8 mt -49.44 -37.33 25.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.206 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -72.95 -29.27 62.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.423 1.077 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . 0.485 ' CB ' HD11 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -59.85 -57.54 12.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.67 1.231 . . . . 0.0 108.341 -179.948 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.71 64.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.458 1.098 . . . . 0.0 109.252 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.7 tmm_? . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -57.86 -51.8 68.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 29.1 mp0 -70.41 -18.09 63.02 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.295 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.5 -42.14 25.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -69.65 -32.81 71.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.474 ' CG1' HD11 ' A' ' 33' ' ' ILE . 65.6 t -74.8 -58.53 4.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.521 ' CD1' HD13 ' A' ' 63' ' ' LEU . 21.4 tp -50.68 -25.66 4.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -50.64 40.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.481 ' CD2' ' CD2' ' A' ' 37' ' ' LEU . 4.3 pp -77.81 -21.04 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.454 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -73.22 -44.3 55.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.32 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -58.54 -47.28 84.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.352 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.88 -55.18 32.43 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.569 1.168 . . . . 0.0 110.352 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.637 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.33 103.58 0.28 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.467 1.104 . . . . 0.0 110.952 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.637 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 4.7 m-85 -163.06 68.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.483 0.755 . . . . 0.0 110.996 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.593 ' C ' ' O ' ' A' ' 28' ' ' TYR . 46.8 m -21.44 -91.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -147.13 -54.48 0.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.443 ' HA ' ' CD1' ' A' ' 41' ' ' ILE . 19.3 t-160 -49.03 -29.25 4.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.639 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.465 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -72.52 -48.95 21.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.629 1.205 . . . . 0.0 111.056 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.48 HG21 ' CG2' ' A' ' 44' ' ' VAL . 2.8 mt -52.85 -25.58 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 109.36 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -77.71 -39.77 43.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.938 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -84.99 -16.12 41.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.524 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.2 OUTLIER -90.86 -58.51 2.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.635 1.209 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.594 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 14.9 mt -83.2 -49.92 8.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.594 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 2.8 t-80 152.99 142.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.698 -179.929 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 38' ' ' HIS . 2.8 mp -39.67 100.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -172.27 45.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.999 179.939 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.443 ' CD1' ' HA ' ' A' ' 31' ' ' HIS . 3.3 mt -50.24 -33.92 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.335 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.94 -41.29 82.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.5 OUTLIER -57.85 -39.11 76.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.373 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.48 ' CG2' HG21 ' A' ' 33' ' ' ILE . 2.5 t -57.95 -50.19 78.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.08 -39.87 9.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' THR . . . . . 0.483 ' O ' ' CG ' ' A' ' 49' ' ' MET . 6.5 m -74.17 -35.99 64.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.133 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 8.4 m-70 -72.4 -32.83 66.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.677 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.467 ' CD ' HG21 ' A' ' 60' ' ' VAL . 23.7 mtt180 -59.23 -57.19 14.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' MET . . . . . 0.483 ' CG ' ' O ' ' A' ' 46' ' ' THR . 17.9 ptp -53.49 -37.27 62.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 111.077 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . 0.438 ' N ' ' HG3' ' A' ' 49' ' ' MET . 6.7 m-80 -67.98 -35.27 78.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.593 1.183 . . . . 0.0 109.338 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.504 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -69.64 -21.22 63.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.524 ' CE ' ' CD1' ' A' ' 63' ' ' LEU . 31.6 mmt -89.68 -18.69 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.88 -32.26 16.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 110.25 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 7.5 mmmt -82.17 -55.55 4.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.9 mp -77.15 -4.77 46.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.406 1.066 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' MET . 52.6 mt-30 48.94 44.82 22.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.33 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.477 ' CG1' ' HB3' ' A' ' 62' ' ' GLU . 48.4 t -105.99 169.04 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.405 ' O ' ' SD ' ' A' ' 52' ' ' MET . 14.3 t-80 -66.22 -85.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.585 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.409 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -122.84 -175.17 3.1 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.922 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.489 ' O ' ' CD1' ' A' ' 64' ' ' LEU . 30.9 t -62.85 -36.38 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.6 t -55.31 -49.61 71.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.432 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.477 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -65.77 -16.83 64.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.524 ' CD1' ' CE ' ' A' ' 52' ' ' MET . 2.7 mt -76.63 -47.18 23.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.489 ' CD1' ' O ' ' A' ' 60' ' ' VAL . 7.1 mp -56.15 -36.15 67.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . 0.409 ' ND2' ' HA ' ' A' ' 62' ' ' GLU . 1.5 m-20 -79.71 -20.34 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 7.2 m -74.33 -59.91 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 108.3 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.2 -47.04 72.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.341 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 19' ' ' GLN . 4.0 mm? . . . . . 0 N--CA 1.451 -0.407 0 N-CA-C 109.38 -0.6 . . . . 0.0 109.38 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -49.26 74.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.447 ' CA ' ' SD ' ' A' ' 51' ' ' MET . 3.1 mp0 -65.9 -54.03 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.79 -33.72 68.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.32 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 15' ' ' LEU . 2.6 tp-100 -63.66 -53.11 56.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.433 179.882 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.607 ' CG1' ' CE1' ' A' ' 47' ' ' HIS . 5.9 t -68.0 -50.8 55.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.317 179.903 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.533 HD11 ' CD2' ' A' ' 63' ' ' LEU . 25.9 tp -52.1 -24.13 6.42 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.6 -54.16 15.36 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.551 1.157 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.592 HD13 ' CD2' ' A' ' 28' ' ' TYR . 1.3 pp -73.76 -39.95 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.502 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 1.2 tt -50.66 -40.73 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -64.26 -43.36 95.12 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.453 1.095 . . . . 0.0 109.329 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -71.66 -5.06 30.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 0.0 110.328 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.514 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 79.65 123.49 0.43 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.592 ' CD2' HD13 ' A' ' 23' ' ' LEU . 6.6 m-85 -152.16 -47.28 0.11 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.525 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.5 m 84.51 149.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 110.434 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.441 ' CB ' HD11 ' A' ' 41' ' ' ILE . 7.6 m120 -43.12 -29.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.358 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.406 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -78.17 -42.98 29.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.079 . . . . 0.0 109.644 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -70.52 -48.73 34.78 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.461 ' CD1' HG13 ' A' ' 24' ' ' ILE . 3.4 mt -52.49 -50.33 39.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.397 0.704 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.468 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 11.7 p -65.57 -33.77 76.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.01 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 7.4 tm-20 -68.87 -29.78 68.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.439 ' CD ' HD23 ' A' ' 23' ' ' LEU . 2.5 tttp -90.98 -54.01 4.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.224 -179.938 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 0.6 OUTLIER -73.26 -56.77 4.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.57 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.4 p80 157.48 155.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 109.513 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tp -60.15 104.61 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.872 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 1.8 t -179.01 50.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.48 1.112 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.441 HD11 ' CB ' ' A' ' 30' ' ' ASN . 6.6 mt -46.89 -32.13 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -64.52 -48.06 76.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 109.253 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -56.32 -35.6 67.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.426 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.51 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.4 t -63.33 -42.68 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.413 ' O ' ' HB3' ' A' ' 48' ' ' ARG . 29.5 mm-40 -52.74 -35.24 55.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.251 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 92.1 m -63.98 -51.41 64.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.45 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.607 ' CE1' ' CG1' ' A' ' 20' ' ' VAL . 0.1 OUTLIER -63.43 -32.72 74.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.626 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.492 ' CD ' HG21 ' A' ' 60' ' ' VAL . 0.0 OUTLIER -53.73 -45.0 70.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.449 1.093 . . . . 0.0 110.302 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 ttt -62.71 -40.03 95.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 111.02 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -63.45 -49.02 75.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.242 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.516 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -61.24 -40.62 94.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.407 ' O ' ' HA ' ' A' ' 56' ' ' GLN . 0.0 OUTLIER -74.94 -8.55 56.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -90.48 -37.05 14.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 12.5 mmtp -90.21 -38.56 13.38 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.339 1.024 . . . . 0.0 109.25 -179.91 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.516 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.3 mt -79.63 -35.4 39.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.407 ' HA ' ' O ' ' A' ' 52' ' ' MET . 54.7 mt-30 65.01 38.2 6.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 110.338 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.431 HG21 ' N ' ' A' ' 58' ' ' HIS . 10.7 m -96.32 -153.49 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.431 ' N ' HG21 ' A' ' 57' ' ' VAL . 0.4 OUTLIER -101.53 -76.98 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.67 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -142.4 -161.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.492 HG21 ' CD ' ' A' ' 48' ' ' ARG . 98.0 t -56.65 -50.98 71.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.361 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 17.4 m -52.12 -50.61 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -64.37 -34.95 79.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.533 ' CD2' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -66.97 -46.63 74.05 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.384 179.885 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.472 ' CD1' HG21 ' A' ' 24' ' ' ILE . 3.8 mp -50.0 -37.62 33.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -72.01 -28.12 63.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.395 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -69.01 -61.2 1.89 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 108.286 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -59.15 -21.25 59.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.387 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.9 mtt85 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.56 1.162 . . . . 0.0 110.298 179.958 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . 0.503 ' O ' ' CB ' ' A' ' 19' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -66.61 -34.54 78.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -57.17 10.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 82.7 mtt180 -70.2 -34.41 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.503 ' CB ' ' O ' ' A' ' 15' ' ' LEU . 38.1 tp60 -54.82 -42.34 71.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 0.0 110.237 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.54 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 87.2 t -75.97 -28.79 19.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.57 ' CD2' ' CD2' ' A' ' 63' ' ' LEU . 0.2 OUTLIER -63.5 -37.8 88.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.232 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.48 -45.81 74.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.604 ' HG ' ' CD2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -71.1 -58.86 3.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.873 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.465 HG22 ' CD1' ' A' ' 64' ' ' LEU . 6.1 tt -46.01 -34.52 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 16.1 t0 -62.65 -44.5 96.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.423 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.5 OUTLIER -58.79 -52.63 64.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.33 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.556 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 139.97 122.84 1.97 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.458 1.099 . . . . 0.0 111.014 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.604 ' CD2' ' HG ' ' A' ' 23' ' ' LEU . 93.1 m-85 -164.47 -40.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 0.806 . . . . 0.0 111.013 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.78 -75.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 110.343 179.913 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -161.15 -52.79 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 2.2 p80 -56.36 -44.49 80.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.644 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -63.11 -50.51 62.62 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.413 1.071 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.513 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 11.1 mt -57.7 -17.05 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.593 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.1 p -88.48 -45.94 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 110.009 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.6 -28.45 63.82 Favored 'General case' 0 C--N 1.323 -0.566 0 O-C-N 124.545 1.153 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.46 ' CD ' HD11 ' A' ' 23' ' ' LEU . 9.4 tttp -93.57 -52.54 4.44 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.513 ' CB ' ' O ' ' A' ' 33' ' ' ILE . 1.3 tp -91.62 24.62 3.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.593 ' CA ' ' O ' ' A' ' 34' ' ' SER . 44.6 m-70 58.14 153.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.557 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.41 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.5 mt -38.61 112.28 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.426 ' CB ' HG22 ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.72 51.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.998 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.7 mt -78.76 -32.1 15.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.425 1.078 . . . . 0.0 109.313 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -67.67 -52.28 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.426 HG22 ' CB ' ' A' ' 40' ' ' SER . 6.1 t -55.58 -35.62 65.99 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 1.169 . . . . 0.0 110.473 179.904 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.468 ' CG2' HG21 ' A' ' 33' ' ' ILE . 43.6 t -59.29 -41.72 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -53.91 -48.25 70.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.07 . . . . 0.0 110.366 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.8 m -69.93 -38.53 76.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.555 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -64.89 -40.97 95.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.519 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.424 ' N ' ' ND1' ' A' ' 47' ' ' HIS . 23.9 ttp180 -52.67 -45.74 66.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.418 1.074 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.55 -21.54 60.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.1 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -70.04 -55.88 8.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.352 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.555 ' SD ' ' CD2' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -71.53 -12.38 61.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.442 ' HE1' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER -72.7 -41.29 65.45 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.501 1.125 . . . . 0.0 110.951 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 1.7 ttt180 -88.53 -15.13 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.164 . . . . 0.0 110.357 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 5.5 mmtm -91.19 -56.29 3.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.561 1.163 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.495 ' CD2' ' O ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -77.82 -21.25 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.418 ' HA ' ' O ' ' A' ' 52' ' ' MET . 40.7 mt-30 70.48 84.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.442 ' CG1' ' HE1' ' A' ' 52' ' ' MET . 1.3 p -147.13 -174.36 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.405 ' N ' HG11 ' A' ' 57' ' ' VAL . 2.6 t60 -94.72 -74.88 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.598 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.404 ' O ' ' N ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -140.69 -175.19 4.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.4 t -50.7 -38.45 17.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 87.8 m -59.79 -54.38 46.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 110.351 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 24.5 tp10 -70.76 -30.07 66.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.57 ' CD2' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -61.06 -48.81 80.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.095 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.465 ' CD1' HG22 ' A' ' 24' ' ' ILE . 0.6 OUTLIER -56.55 -43.29 79.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.346 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -62.74 -21.75 66.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.428 1.08 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.22 -55.13 5.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.294 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -58.14 -43.81 87.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.27 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.3 mt . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.373 -0.602 . . . . 0.0 109.373 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.522 ' HD3' ' CD2' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -68.81 -55.56 10.79 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 110.298 179.9 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.458 ' CG ' ' HG3' ' A' ' 51' ' ' MET . 2.1 mp0 -77.14 -15.47 59.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 110.269 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 15.6 mtm-85 -77.87 -45.47 24.16 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.538 1.149 . . . . 0.0 110.359 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.432 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 23.6 pt20 -73.6 -45.27 54.11 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.573 1.17 . . . . 0.0 110.261 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.467 HG22 ' CD1' ' A' ' 37' ' ' LEU . 65.7 t -61.56 -57.98 9.63 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.566 1.166 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.536 ' HA ' ' CG2' ' A' ' 24' ' ' ILE . 13.3 tp -51.18 -29.97 15.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -66.34 -57.3 7.77 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.534 1.146 . . . . 0.0 109.252 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.567 ' CD1' ' N ' ' A' ' 24' ' ' ILE . 2.9 pp -68.24 -41.62 80.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.567 ' N ' ' CD1' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -57.72 -39.7 71.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.407 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 18.8 t0 -54.95 -42.77 72.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.83 -41.78 51.57 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.466 1.104 . . . . 0.0 110.219 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.404 ' O ' ' HA ' ' A' ' 24' ' ' ILE . . . 164.1 -111.81 0.48 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 36' ' ' LYS . 21.9 m-85 57.28 63.57 1.84 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 0.735 . . . . 0.0 111.009 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' TYR . 70.9 p -32.91 -62.85 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.372 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.465 ' O ' ' CG2' ' A' ' 33' ' ' ILE . 14.0 m120 -164.12 -43.38 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.428 1.08 . . . . 0.0 109.306 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.41 ' O ' ' OG ' ' A' ' 34' ' ' SER . 28.0 t-80 -65.14 -45.15 86.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.14 31.56 Favored Glycine 0 CA--C 1.532 1.124 0 O-C-N 124.418 1.074 . . . . 0.0 110.918 -179.887 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.522 HG13 ' CD2' ' A' ' 23' ' ' LEU . 14.7 tt -48.81 -37.41 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 0.809 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.433 ' O ' ' C ' ' A' ' 38' ' ' HIS . 5.6 p -64.39 -41.38 96.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -75.36 -15.7 60.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 110.328 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 28' ' ' TYR . 51.0 tttt -89.87 -59.07 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.296 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.582 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 10.0 mt -78.8 -52.49 8.28 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.472 1.108 . . . . 0.0 109.344 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.582 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.6 m80 157.14 139.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.15 . . . . 0.0 109.605 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -43.04 103.01 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.3 OUTLIER 177.99 54.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.054 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 8.2 mt -45.51 -32.15 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -66.0 -44.86 83.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.449 1.093 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.526 ' O ' ' CE1' ' A' ' 47' ' ' HIS . 0.6 OUTLIER -58.34 -40.97 83.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.474 ' CG1' HD11 ' A' ' 33' ' ' ILE . 2.4 t -54.35 -41.77 54.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.44 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -55.01 -48.32 73.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 7.7 m -53.61 -34.97 60.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.085 . . . . 0.0 110.406 179.875 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.526 ' CE1' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -73.39 -35.73 65.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.579 -179.944 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.433 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 2.5 ttp180 -48.56 -44.7 36.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.3 ttp -71.68 -39.98 69.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 111.084 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 71.3 m-20 -56.34 -48.59 76.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.575 1.172 . . . . 0.0 109.263 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.525 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 2.2 mtp -56.55 -43.61 80.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.978 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.459 ' CE ' HD11 ' A' ' 63' ' ' LEU . 32.7 mmt -75.42 -4.15 37.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 111.014 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.65 -42.1 10.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.122 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 2.0 mmpp? -89.28 -49.06 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.525 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.5 mp -69.82 -54.16 14.84 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.497 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.5 mt-30 86.08 35.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 110.233 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.404 ' HB ' ' CE ' ' A' ' 52' ' ' MET . 1.5 t -87.72 -144.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -106.79 -84.67 0.51 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.468 1.105 . . . . 0.0 109.558 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -135.16 -165.6 1.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.251 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.433 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 78.3 t -59.5 -52.56 59.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.09 -45.66 52.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.324 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -59.26 -47.89 83.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 110.262 -179.885 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.492 ' CD1' HD12 ' A' ' 21' ' ' LEU . 4.6 mt -59.13 -33.75 71.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.234 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.567 ' CD2' HG23 ' A' ' 24' ' ' ILE . 2.3 mt -62.95 -30.33 71.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . 0.402 ' OD1' ' O ' ' A' ' 65' ' ' ASN . 10.2 t30 -90.03 -6.78 55.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 26.3 m -90.19 -60.39 1.94 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 108.307 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.407 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.26 -54.7 40.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.422 1.076 . . . . 0.0 109.332 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.196 -179.938 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 26.8 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 6.2 mpt_? -61.56 -54.9 36.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.427 ' HB3' ' HG3' ' A' ' 51' ' ' MET . 10.2 mp0 -79.89 -31.44 40.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.312 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -53.49 -33.08 52.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -87.95 -35.28 17.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 0.0 110.336 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.431 ' CG1' HD13 ' A' ' 33' ' ' ILE . 44.8 t -71.8 -44.17 68.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.468 HD21 ' CD2' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -60.51 -62.25 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttp -45.65 -36.86 5.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.522 HD12 ' CD ' ' A' ' 36' ' ' LYS . 5.0 tt -75.95 -57.11 4.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.496 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 1.5 tt -44.37 -38.15 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.497 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 30.7 m-20 -60.35 -50.71 72.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 28.7 tp10 -47.93 -23.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.61 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 110.89 92.99 2.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.579 1.174 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -165.27 70.35 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.757 . . . . 0.0 110.968 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.54 ' C ' ' O ' ' A' ' 28' ' ' TYR . 16.4 m -25.11 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.546 1.154 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -135.81 -48.61 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.37 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -59.84 -23.54 63.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.4 1.062 . . . . 0.0 109.571 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.86 -52.85 4.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.562 1.164 . . . . 0.0 110.95 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.482 ' CD1' HD23 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -52.06 -47.15 43.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 0.757 . . . . 0.0 109.335 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 38' ' ' HIS . 4.0 m -61.81 -37.65 85.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 109.975 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -59.45 -35.68 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 110.239 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.522 ' CD ' HD12 ' A' ' 23' ' ' LEU . 8.0 mttt -91.56 -44.45 9.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.605 1.191 . . . . 0.0 109.334 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.413 ' O ' ' O ' ' A' ' 38' ' ' HIS . 3.5 mp -88.39 24.95 1.77 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.49 ' N ' ' O ' ' A' ' 34' ' ' SER . 69.0 t60 58.98 152.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.451 1.094 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -39.37 113.37 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 109.275 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.98 47.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.455 ' N ' ' OG ' ' A' ' 34' ' ' SER . 2.4 mt -55.25 -34.63 33.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.324 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.37 -46.05 71.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.9 m -51.52 -37.21 48.21 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.576 1.172 . . . . 0.0 110.35 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.463 HG23 ' CG2' ' A' ' 33' ' ' ILE . 34.6 t -67.19 -38.04 80.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.402 ' HG3' ' NH2' ' A' ' 48' ' ' ARG . 48.7 tt0 -48.82 -45.9 41.1 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 110.337 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 50.3 m -66.74 -43.97 82.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.435 ' O ' ' SD ' ' A' ' 51' ' ' MET . 66.3 m170 -57.68 -42.05 82.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.666 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.494 ' CD ' ' CG2' ' A' ' 60' ' ' VAL . 49.5 mtm180 -52.31 -50.68 61.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 110.304 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -50.9 -37.23 42.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.928 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -66.43 -48.17 70.86 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.479 ' HB3' ' CD1' ' A' ' 55' ' ' LEU . 1.6 mpp? -64.1 -55.1 24.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.396 1.06 . . . . 0.0 110.987 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.47 ' CE ' HD13 ' A' ' 63' ' ' LEU . 35.5 mmt -51.13 -27.38 8.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 37.5 ttp85 -91.2 -38.16 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -58.83 3.18 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.452 1.095 . . . . 0.0 109.251 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.488 HD13 ' CD2' ' A' ' 63' ' ' LEU . 1.3 mp -71.27 -23.61 62.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.348 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.404 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.1 mt-30 65.17 31.93 10.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.329 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.455 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 10.0 m -88.02 -149.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.409 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -107.14 -77.94 0.59 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.48 -162.73 1.26 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.494 ' CG2' ' CD ' ' A' ' 48' ' ' ARG . 79.5 t -64.13 -35.09 72.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 8.0 m -61.39 -56.26 22.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.107 . . . . 0.0 110.454 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -60.84 -33.25 72.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.488 ' CD2' HD13 ' A' ' 55' ' ' LEU . 0.3 OUTLIER -60.73 -45.92 92.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.496 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 12.5 mt -54.93 -40.55 70.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -68.32 -19.93 64.71 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.527 1.142 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -74.74 -55.25 6.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.562 1.164 . . . . 0.0 108.351 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.497 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.98 -45.78 92.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 110.346 -179.996 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 6.8 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.482 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 0.0 OUTLIER -72.94 -47.71 43.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.486 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 15.4 mp0 -77.86 -35.77 50.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -55.58 -37.61 68.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.482 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 6.5 pt20 -75.16 -35.23 61.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.463 ' N ' ' HG3' ' A' ' 19' ' ' GLN . 79.8 t -75.53 -50.46 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.477 ' HA ' ' CG2' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -51.19 -32.76 24.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mttt -64.99 -57.07 9.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.486 ' O ' ' N ' ' A' ' 26' ' ' GLU . 3.4 pp -68.37 -53.42 24.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.486 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 1.3 tt -41.96 -41.46 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.98 -44.91 94.2 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -63.91 -58.53 6.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.25 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.647 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.63 115.48 0.71 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.609 1.193 . . . . 0.0 111.038 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.647 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 83.9 m-85 -164.43 70.24 0.18 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.568 0.805 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.607 ' C ' ' O ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -19.93 -66.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.414 179.916 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -167.47 -56.48 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.417 ' O ' ' OG ' ' A' ' 34' ' ' SER . 3.5 p-80 -56.2 -24.09 39.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.455 1.097 . . . . 0.0 109.463 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -73.87 -44.32 31.37 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.391 1.057 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.488 ' CG2' HD13 ' A' ' 37' ' ' LEU . 3.2 mt -60.55 -23.54 28.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 0.748 . . . . 0.0 109.234 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -71.33 -50.86 28.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.063 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -67.97 -9.75 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.449 ' NZ ' ' OH ' ' A' ' 28' ' ' TYR . 0.1 OUTLIER -90.62 -49.62 6.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.084 . . . . 0.0 109.292 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.488 HD13 ' CG2' ' A' ' 33' ' ' ILE . 0.0 OUTLIER -120.07 44.04 2.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.329 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.466 ' N ' ' O ' ' A' ' 34' ' ' SER . 76.6 m80 59.99 152.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.533 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 mp -40.73 124.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.237 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.18 45.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.586 1.179 . . . . 0.0 110.024 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 8.2 mt -56.65 -39.28 62.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 13.1 mttt -64.78 -41.1 96.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 109.217 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.551 HG22 ' CD2' ' A' ' 47' ' ' HIS . 3.3 m -57.61 -35.32 70.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.466 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.448 ' CG2' HG23 ' A' ' 33' ' ' ILE . 69.5 t -62.38 -46.2 96.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.436 ' O ' ' HG3' ' A' ' 48' ' ' ARG . 4.1 tt0 -51.67 -36.69 47.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 110.401 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 3.3 m -82.99 -34.22 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.551 ' CD2' HG22 ' A' ' 43' ' ' THR . 7.2 m-70 -69.41 -49.23 57.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.621 1.201 . . . . 0.0 109.582 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.507 ' CD ' ' N ' ' A' ' 49' ' ' MET . 0.0 OUTLIER -54.44 -47.71 72.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 110.239 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' MET . . . . . 0.507 ' N ' ' CD ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -52.68 -40.18 62.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -63.57 -37.74 88.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.279 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.501 ' HB3' ' CD1' ' A' ' 55' ' ' LEU . 0.9 OUTLIER -67.16 -27.57 67.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.431 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 28.6 mmt -70.58 -33.86 71.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 27.2 mtt180 -81.68 -44.45 17.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.67 -59.81 4.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.501 ' CD1' ' HB3' ' A' ' 51' ' ' MET . 1.0 OUTLIER -68.93 -20.49 64.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 63.65 33.42 13.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.219 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.468 HG12 ' CB ' ' A' ' 55' ' ' LEU . 12.4 m -92.77 -146.49 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 2.3 m170 -110.76 -83.41 0.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.657 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.43 -174.59 3.21 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.104 . . . . 0.0 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.0 t -54.15 -32.74 23.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 6.0 m -66.07 -51.16 60.69 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.115 . . . . 0.0 110.389 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -62.78 -37.93 88.62 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.417 1.073 . . . . 0.0 110.269 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.475 ' CD1' HD23 ' A' ' 55' ' ' LEU . 12.0 tp -67.06 -36.73 82.66 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.574 1.171 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.486 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 3.6 mt -53.99 -44.8 71.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -65.41 -31.36 72.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -56.95 14.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 108.358 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.89 -45.66 91.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 109.221 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 88.3 mtt180 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.329 -179.977 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -54.51 45.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.165 . . . . 0.0 110.32 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.6 mp0 -60.13 -49.5 77.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.431 1.082 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ttt180 -56.89 -32.97 66.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 110.339 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -50.45 69.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.521 ' HB ' ' NE2' ' A' ' 47' ' ' HIS . 2.6 t -68.62 -48.33 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.554 ' CD1' ' CD2' ' A' ' 63' ' ' LEU . 5.6 tp -52.88 -20.64 3.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.59 -54.26 6.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.538 HD11 ' CG ' ' A' ' 28' ' ' TYR . 4.2 pp -71.13 -43.54 67.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.486 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 0.7 OUTLIER -53.44 -47.32 59.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.414 ' N ' ' CG2' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -56.21 -38.22 70.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 0.0 109.323 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -89.26 25.02 2.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.524 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 78.11 128.75 0.48 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.556 1.16 . . . . 0.0 110.961 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.538 ' CG ' HD11 ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.44 79.42 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 111.007 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 72.9 p -42.74 -94.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.449 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.456 ' N ' ' OG1' ' A' ' 29' ' ' THR . 3.1 m-20 -141.62 -56.83 0.48 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.402 ' O ' ' OG ' ' A' ' 34' ' ' SER . 0.1 OUTLIER -45.57 -31.06 1.67 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.619 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.68 -41.08 13.44 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.406 HD11 ' CD1' ' A' ' 23' ' ' LEU . 2.7 mt -63.81 -24.88 36.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.544 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -73.36 -52.15 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.09 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -67.13 -18.77 65.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 110.281 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 33.4 tttp -92.74 -55.81 3.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.496 ' CD2' HG23 ' A' ' 20' ' ' VAL . 6.4 mp -98.31 31.97 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.544 ' CA ' ' O ' ' A' ' 34' ' ' SER . 17.3 m-70 60.36 141.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.433 1.083 . . . . 0.0 109.604 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.44 ' C ' ' O ' ' A' ' 38' ' ' HIS . 4.7 mp -37.19 119.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.905 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.432 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.2 OUTLIER 179.88 44.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.5 1.125 . . . . 0.0 110.048 -179.924 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 10.2 mm -52.85 -39.46 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.225 -179.89 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -63.44 -45.49 90.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.432 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 1.0 OUTLIER -52.79 -35.84 57.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 48.4 t -64.89 -38.51 82.94 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -51.13 -46.97 62.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.2 m -76.6 -46.41 26.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.335 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.521 ' NE2' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -52.23 -41.82 63.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.608 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.475 ' CG ' ' HE3' ' A' ' 52' ' ' MET . 11.1 ttm105 -58.57 -57.15 14.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.257 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -41.4 -30.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 111.0 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 27.8 m-20 -83.53 -44.06 15.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 109.389 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -58.82 -24.73 62.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 0.0 111.029 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.551 ' HE1' ' CB ' ' A' ' 63' ' ' LEU . 24.1 mmt -80.37 -49.46 11.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -1.19 11.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -91.12 -62.24 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.491 ' CD1' HG22 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.9 -9.6 45.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.198 . . . . 0.0 109.261 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.51 ' N ' ' O ' ' A' ' 52' ' ' MET . 8.9 mt-30 69.88 61.31 0.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.236 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.491 HG22 ' CD1' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -119.97 152.85 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -79.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.586 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.406 ' O ' ' HB3' ' A' ' 63' ' ' LEU . 17.9 tttt -128.1 -147.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 74.5 t -77.65 -33.88 19.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.369 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 61' ' ' THR . . . . . 0.407 ' CG2' ' H ' ' A' ' 62' ' ' GLU . 3.7 t -62.7 -57.85 9.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.602 1.189 . . . . 0.0 110.474 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.407 ' H ' ' CG2' ' A' ' 61' ' ' THR . 0.3 OUTLIER -62.78 -36.76 84.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.351 179.836 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.554 ' CD2' ' CD1' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -63.36 -44.68 94.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.486 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 7.5 mt -50.74 -41.29 56.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 44.9 m-20 -67.25 -26.67 66.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 109.366 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . 0.412 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -68.95 -34.62 75.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.555 1.159 . . . . 0.0 108.349 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -88.26 -48.6 7.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.419 1.074 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.72 -46.79 68.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.532 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 23.5 mp0 -81.41 -23.77 37.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.157 . . . . 0.0 110.26 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.51 -33.74 74.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.47 ' HG3' ' N ' ' A' ' 20' ' ' VAL . 8.7 pt20 -77.46 -40.59 42.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.359 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.568 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 43.1 t -76.63 -52.34 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.411 179.873 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.532 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 9.4 tp -50.15 -34.46 22.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.387 1.054 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.97 -56.51 18.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.396 1.06 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.48 ' CD2' HD23 ' A' ' 37' ' ' LEU . 3.8 pp -68.37 -43.59 77.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.479 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 0.4 OUTLIER -49.51 -27.54 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . 0.448 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 74.3 m-20 -75.2 -46.17 35.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.25 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -61.13 -54.12 48.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.554 1.159 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.634 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 148.09 109.43 0.54 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.545 1.153 . . . . 0.0 110.968 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.634 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -164.35 69.12 0.17 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 0.751 . . . . 0.0 111.042 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.604 ' C ' ' O ' ' A' ' 28' ' ' TYR . 20.9 p -19.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.482 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -149.67 -51.04 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.218 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.2 t60 -59.63 -23.86 63.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 0.0 109.591 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -71.8 -49.61 22.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.468 HG21 ' CG2' ' A' ' 44' ' ' VAL . 5.6 mt -58.14 -31.01 40.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 109.357 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -68.91 -38.93 79.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.424 1.078 . . . . 0.0 110.015 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.45 -10.09 54.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.188 -179.884 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.78 -60.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.611 1.195 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.615 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 3.3 mt -86.83 -47.17 9.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.615 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 13.1 t60 153.31 144.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.614 1.196 . . . . 0.0 109.592 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.409 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.6 mp -39.82 107.24 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 109.212 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.447 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.1 OUTLIER -173.41 41.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.03 179.922 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 3.5 mt -48.13 -38.93 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -41.23 97.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.447 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -57.32 -44.15 83.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 110.399 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . 0.468 ' CG2' HG21 ' A' ' 33' ' ' ILE . 54.8 t -55.61 -38.0 48.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -54.82 -50.57 68.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.252 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 76.8 m -73.21 -43.12 61.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.177 . . . . 0.0 110.446 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.577 ' CE1' ' HE1' ' A' ' 51' ' ' MET . 0.0 OUTLIER -52.96 -43.2 66.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.653 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.449 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.6 tmm_? -59.11 -47.65 84.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -46.0 -37.97 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 111.035 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 73.7 m-20 -66.5 -43.57 84.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.577 ' HE1' ' CE1' ' A' ' 47' ' ' HIS . 0.9 OUTLIER -60.48 -33.15 72.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 111.012 179.939 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.495 ' CE ' HD23 ' A' ' 63' ' ' LEU . 29.8 mmt -70.74 -29.96 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.64 -24.51 25.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 110.321 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -85.47 -55.64 3.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.21 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.1 mp -75.02 -18.83 60.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 67.05 17.07 10.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.47 1.107 . . . . 0.0 110.345 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.438 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 29.5 m -75.35 -134.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.415 ' N ' ' CG2' ' A' ' 57' ' ' VAL . 0.2 OUTLIER -129.14 -70.33 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 109.564 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.84 -155.89 0.71 Allowed 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.388 1.055 . . . . 0.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.449 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 87.9 t -72.0 -31.09 39.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.244 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.3 m -64.73 -59.09 4.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.393 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -56.72 -43.16 80.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.51 ' CD2' HD12 ' A' ' 21' ' ' LEU . 3.7 tp -63.99 -43.13 96.63 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.479 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 3.8 mt -48.57 -35.44 13.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.343 179.899 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -74.34 -31.21 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . 0.472 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -57.48 -55.53 33.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 108.331 179.914 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -66.91 -51.18 58.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.378 1.048 . . . . 0.0 109.356 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.77 -42.1 64.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.538 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 1.9 mp0 -83.26 -31.42 26.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.338 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 35.1 mtt-85 -63.7 -42.88 97.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.279 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . 0.499 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.1 pt20 -67.1 -45.91 75.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.632 ' HB ' ' CE1' ' A' ' 47' ' ' HIS . 90.7 t -71.5 -35.65 57.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.259 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.51 HD13 ' CD2' ' A' ' 63' ' ' LEU . 16.0 tp -62.35 -61.57 2.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 62.5 tttt -44.17 -38.51 3.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.596 1.185 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.576 HD22 ' CD2' ' A' ' 28' ' ' TYR . 9.2 tt -75.57 -56.16 4.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.495 HG23 ' CD1' ' A' ' 64' ' ' LEU . 2.6 tt -51.2 -26.62 5.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.85 -60.52 2.98 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -51.92 -20.29 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.416 179.884 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.58 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 138.39 -150.91 21.27 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.919 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.599 ' CZ ' ' CE ' ' A' ' 36' ' ' LYS . 3.4 m-85 73.29 71.18 0.12 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.542 0.79 . . . . 0.0 110.995 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' TYR . 0.1 OUTLIER -36.36 -62.46 0.45 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.423 1.077 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -155.76 -53.28 0.09 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.473 ' HA ' ' CD1' ' A' ' 41' ' ' ILE . 21.5 t60 -58.51 -19.17 35.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.538 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -81.61 -48.37 5.91 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.574 1.171 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.41 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -60.81 -16.39 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 0.746 . . . . 0.0 109.307 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.5 OUTLIER -84.5 -44.89 13.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -83.12 -21.62 33.58 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 110.348 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.599 ' CE ' ' CZ ' ' A' ' 28' ' ' TYR . 6.7 tttm -91.07 -56.33 3.21 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.429 1.081 . . . . 0.0 109.36 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.584 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 4.9 tp -80.83 -53.61 6.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.584 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER 156.69 138.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.42 1.075 . . . . 0.0 109.614 179.911 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 40.6 mm -40.73 103.81 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 109.197 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.427 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -179.35 52.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.007 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.473 ' CD1' ' HA ' ' A' ' 31' ' ' HIS . 28.9 mt -61.01 -29.94 46.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -70.54 -37.49 74.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.427 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -64.62 -35.59 81.49 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.485 1.116 . . . . 0.0 110.389 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 70.2 t -68.06 -31.52 52.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.416 1.072 . . . . 0.0 109.202 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -59.07 -55.85 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.6 m -61.68 -36.57 81.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.605 1.191 . . . . 0.0 110.431 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.673 ' CE1' ' SD ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -70.1 -42.72 72.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.534 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.457 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 16.0 ttp-105 -45.64 -42.93 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.6 mtt -67.2 -43.73 81.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 10.3 m-20 -50.52 -43.44 55.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.673 ' SD ' ' CE1' ' A' ' 47' ' ' HIS . 3.6 mtp -57.9 -49.05 78.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.6 1.188 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 33.5 mmt -67.01 -6.47 17.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 -179.896 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.46 -39.2 12.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.406 1.066 . . . . 0.0 110.322 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 26.3 mmtt -91.16 -49.83 6.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.491 ' CD1' ' HB3' ' A' ' 51' ' ' MET . 1.1 mt -69.65 -37.57 76.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.239 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . 0.443 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.2 mt-30 66.17 27.92 10.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.453 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 4.4 m -90.47 -160.34 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 59' ' ' LYS . 18.5 t-80 -108.87 105.88 15.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.518 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.429 ' O ' ' O ' ' A' ' 58' ' ' HIS . 13.6 tttt 47.69 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.486 HG13 ' CD1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -73.03 -22.01 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 7.0 m -55.97 -52.11 65.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.435 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . 0.401 ' O ' ' SG ' ' A' ' 66' ' ' CYS . 3.2 tp10 -64.17 -23.01 67.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 110.32 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.51 ' CD2' HD13 ' A' ' 21' ' ' LEU . 4.6 mt -68.02 -44.61 76.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.495 ' CD1' HG23 ' A' ' 24' ' ' ILE . 5.1 mp -57.85 -39.47 77.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -78.88 -11.57 60.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.274 -179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 62' ' ' GLU . 23.1 m -86.62 -60.18 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 108.25 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -52.82 -33.43 49.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 110.34 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tt . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 47' ' ' HIS . 3.5 mmt180 -61.03 -55.34 33.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 110.308 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 9.6 mp0 -67.87 -10.95 57.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -88.8 -36.32 16.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.12 . . . . 0.0 110.233 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 pt20 -88.09 -39.21 14.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 110.261 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' VAL . . . . . 0.456 HG13 ' CD1' ' A' ' 33' ' ' ILE . 72.6 t -68.39 -46.16 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' LEU . . . . . 0.505 HD12 ' CD2' ' A' ' 63' ' ' LEU . 7.5 tp -59.34 -57.67 11.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.73 -42.78 5.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' LEU . . . . . 0.557 ' CD2' ' C ' ' A' ' 23' ' ' LEU . 1.9 tt -75.48 -56.61 4.53 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.594 1.184 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ILE . . . . . 0.499 HG22 ' CD2' ' A' ' 64' ' ' LEU . 1.5 tt -48.28 -28.1 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.248 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -67.76 -48.45 66.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.36 179.861 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -63.78 -33.59 76.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.247 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' GLY . . . . . 0.55 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 117.86 142.09 7.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.56 1.162 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.676 ' O ' ' C ' ' A' ' 29' ' ' THR . 0.3 OUTLIER 162.26 81.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 0.0 110.997 179.946 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' THR . . . . . 0.676 ' C ' ' O ' ' A' ' 28' ' ' TYR . 54.7 m -6.48 -100.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.528 1.143 . . . . 0.0 110.327 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ASN . . . . . 0.537 HD22 ' NH2' ' A' ' 48' ' ' ARG . 1.2 m120 -143.32 -48.67 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' HIS . . . . . 0.479 ' HA ' ' CD1' ' A' ' 41' ' ' ILE . 14.8 t-160 -58.79 -39.78 82.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.578 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' GLY . . . . . 0.431 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -67.06 -58.82 7.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.489 1.118 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.515 ' HA ' ' CD1' ' A' ' 23' ' ' LEU . 2.9 tt -51.75 -22.81 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 38' ' ' HIS . 7.6 m -91.63 -47.31 7.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 1.162 . . . . 0.0 110.043 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -67.0 -15.68 63.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.276 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' LYS . . . . . 0.488 ' CD ' ' CD1' ' A' ' 23' ' ' LEU . 0.2 OUTLIER -90.45 -55.47 3.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.892 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LEU . . . . . 0.48 ' CD2' HD12 ' A' ' 23' ' ' LEU . 6.4 mt -71.94 -52.4 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 34' ' ' SER . 19.4 t60 170.18 125.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.57 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.3 mt -40.49 111.65 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 173.23 51.32 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 110.033 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' ILE . . . . . 0.479 ' CD1' ' HA ' ' A' ' 31' ' ' HIS . 11.4 mt -46.26 -34.41 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -44.54 90.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' THR . . . . . 0.553 HG22 ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -57.95 -41.82 83.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.416 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.4 t -52.78 -44.51 47.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.221 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' GLU . . . . . 0.416 ' HA ' ' NE ' ' A' ' 48' ' ' ARG . 1.0 OUTLIER -52.86 -48.99 66.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 1.069 . . . . 0.0 110.255 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 43.5 m -61.6 -36.99 82.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' HIS . . . . . 0.56 ' CD2' ' HB3' ' A' ' 16' ' ' ARG . 57.1 m170 -62.53 -37.01 84.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.635 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' ARG . . . . . 0.537 ' NH2' HD22 ' A' ' 30' ' ' ASN . 13.1 mtt180 -55.28 -53.58 54.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.092 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 3.3 mtm -52.96 -34.43 55.68 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.407 1.067 . . . . 0.0 111.042 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.8 m120 -72.95 -50.34 24.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' MET . . . . . 0.502 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 4.1 mtp -59.42 -47.8 84.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 111.075 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' MET . . . . . 0.502 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 36.9 mmt -64.1 -23.2 67.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.908 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.1 mtp180 -84.2 -48.42 9.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.15 . . . . 0.0 110.244 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -66.54 -56.7 9.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.363 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' LEU . . . . . 0.502 ' CD1' ' O ' ' A' ' 51' ' ' MET . 0.8 OUTLIER -66.32 -28.79 68.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.358 179.934 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 67.0 18.2 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' VAL . . . . . 0.502 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 6.9 m -76.15 -150.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.23 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 58' ' ' HIS . . . . . 0.406 ' O ' ' SD ' ' A' ' 52' ' ' MET . 3.8 m170 -98.51 -89.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.537 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 59' ' ' LYS . . . . . 0.4 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -120.38 -162.83 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 60' ' ' VAL . . . . . 0.461 ' CG2' ' HD3' ' A' ' 48' ' ' ARG . 3.0 t -65.83 -33.79 65.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.459 1.1 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 28.2 m -62.92 -57.64 10.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 110.426 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -35.19 62.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 63' ' ' LEU . . . . . 0.505 ' CD2' HD12 ' A' ' 21' ' ' LEU . 16.8 tp -65.03 -37.8 88.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 64' ' ' LEU . . . . . 0.499 ' CD2' HG22 ' A' ' 24' ' ' ILE . 2.8 mt -54.55 -44.18 72.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 6.3 m-20 -68.03 -24.29 65.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.422 1.076 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -71.01 -54.6 10.63 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -60.75 -56.6 19.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.5 mmt-85 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 110.302 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -76.64 -39.61 51.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -79.17 -7.53 58.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -90.28 -37.39 14.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.492 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 10.5 pt20 -68.53 -46.11 70.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 110.339 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.556 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 12.7 t -67.15 -55.3 18.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.482 ' CD1' HD23 ' A' ' 63' ' ' LEU . 9.7 tp -54.83 -18.74 5.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -79.13 -52.71 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.501 HD13 ' CG ' ' A' ' 28' ' ' TYR . 4.5 pp -71.95 -36.3 69.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.255 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.48 ' CG2' HD13 ' A' ' 21' ' ' LEU . 1.3 tt -59.84 -44.56 94.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.215 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.469 ' HA ' ' CD1' ' A' ' 64' ' ' LEU . 4.9 t0 -56.43 -40.68 75.16 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -86.3 16.13 4.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.619 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 89.0 125.74 2.63 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.508 1.13 . . . . 0.0 110.963 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.619 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.4 OUTLIER 166.18 78.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.447 0.734 . . . . 0.0 111.043 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.7 m -45.46 -96.43 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.564 1.165 . . . . 0.0 110.443 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -141.74 -49.3 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -50.0 -40.65 45.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.591 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -72.41 -40.21 55.24 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.493 1.121 . . . . 0.0 110.942 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 10.6 mt -63.79 -38.81 83.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.503 0.767 . . . . 0.0 109.24 -179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.463 ' O ' ' C ' ' A' ' 38' ' ' HIS . 8.3 p -67.94 -28.14 67.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -84.68 -24.03 29.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.271 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.449 ' HD3' ' CD2' ' A' ' 23' ' ' LEU . 1.2 ttmt -91.28 -55.28 3.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.569 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 1.5 mp -75.56 -55.44 5.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.569 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.4 m170 157.64 147.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.581 1.176 . . . . 0.0 109.587 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pt -52.68 92.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -166.34 49.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.53 -25.23 4.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.79 -53.54 11.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -50.16 -37.6 35.39 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.095 . . . . 0.0 110.386 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.504 HG12 ' CE1' ' A' ' 47' ' ' HIS . 2.1 t -65.35 -42.42 93.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -48.08 -38.64 18.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.358 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 6.2 m -72.62 -35.38 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 110.37 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.556 ' NE2' ' CG1' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -74.14 -44.84 52.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.617 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.484 ' O ' ' CE ' ' A' ' 52' ' ' MET . 20.3 mtp-105 -49.68 -43.66 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 110.275 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.4 mtt -62.63 -47.09 85.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.418 1.074 . . . . 0.0 111.024 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -66.12 -42.45 89.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.432 ' SD ' ' NE2' ' A' ' 47' ' ' HIS . 0.7 OUTLIER -52.52 -41.89 63.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.16 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.484 ' CE ' ' O ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -71.85 -38.22 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.977 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -74.2 -2.29 24.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.274 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -57.11 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -90.52 -19.39 23.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 52' ' ' MET . 1.7 mt-30 74.84 84.42 0.1 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 110.205 179.9 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.431 ' CG1' ' N ' ' A' ' 58' ' ' HIS . 97.8 t -128.34 -108.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.431 ' N ' ' CG1' ' A' ' 57' ' ' VAL . 0.5 OUTLIER -159.78 -75.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.543 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.421 ' C ' ' SD ' ' A' ' 52' ' ' MET . 14.5 ttmt -123.94 168.95 12.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.418 ' HB ' ' NH2' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -54.5 -36.86 36.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.515 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 51.9 m -63.72 -55.37 23.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.375 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 13.6 mm-40 -62.19 -45.86 91.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.482 HD23 ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -64.78 -34.54 78.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.588 1.18 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.469 ' CD1' ' HA ' ' A' ' 25' ' ' ASP . 1.0 OUTLIER -53.35 -42.6 66.95 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.563 1.165 . . . . 0.0 109.246 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -68.77 -31.65 70.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.89 -53.03 61.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 108.302 -179.909 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -64.09 -36.28 83.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.917 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.1 ttt180 -64.09 -56.88 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 65.17 41.9 4.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.239 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 10.2 ttt -145.64 -50.63 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 16.1 mtm180 64.72 58.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 2.1 tp -114.16 -56.11 2.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 79.0 mt 62.78 57.79 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.389 1.056 . . . . 0.0 109.273 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -110.75 -61.29 1.7 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.177 . . . . 0.0 110.325 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 12.2 t80 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.991 179.917 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.78 -41.97 91.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.262 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.477 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 19.6 mp0 -87.41 -30.48 20.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.249 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.62 -30.52 69.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.428 1.08 . . . . 0.0 110.273 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.422 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.0 pt20 -86.54 -42.32 13.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.422 ' N ' ' CG ' ' A' ' 19' ' ' GLN . 44.4 t -69.78 -34.87 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.504 HD12 ' CD1' ' A' ' 63' ' ' LEU . 2.9 tp -63.47 -59.66 4.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.09 -35.67 5.14 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.622 1.201 . . . . 0.0 109.224 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.492 ' CD1' ' HD3' ' A' ' 36' ' ' LYS . 8.0 tt -77.96 -56.15 4.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.585 1.178 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.422 HG22 ' N ' ' A' ' 25' ' ' ASP . 1.9 tt -50.54 -30.35 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.425 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 44.1 t0 -64.29 -55.78 19.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -58.21 -27.17 63.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.213 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 145.56 -141.66 9.98 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.556 1.16 . . . . 0.0 110.951 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.573 ' CE2' ' HE3' ' A' ' 36' ' ' LYS . 45.3 m-85 62.66 67.6 0.7 Allowed 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.469 0.746 . . . . 0.0 111.041 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.445 ' C ' ' O ' ' A' ' 28' ' ' TYR . 82.3 m -34.86 -73.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -138.62 -61.72 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.437 ' CG ' HD13 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -59.05 -21.87 59.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.7 179.881 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -70.13 -44.33 60.91 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 110.961 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.558 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.6 mt -67.56 -21.87 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 0.767 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -77.0 -43.99 32.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.413 1.07 . . . . 0.0 110.003 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -84.9 -25.5 27.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.573 ' HE3' ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.64 -55.1 3.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.635 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 4.5 tp -80.57 -51.87 8.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.28 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.635 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 20.4 t60 151.77 136.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.61 1.194 . . . . 0.0 109.606 179.9 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 34' ' ' SER . 12.0 mt -38.93 103.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.462 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.16 49.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.072 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.437 HD13 ' CG ' ' A' ' 31' ' ' HIS . 3.2 mt -57.25 -28.42 30.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.392 1.057 . . . . 0.0 109.227 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -72.0 -36.81 69.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.462 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -65.3 -43.39 91.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.416 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 54.6 t -58.94 -37.36 66.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -56.01 -49.06 74.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 26.8 m -65.35 -40.87 94.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 110.439 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 41.3 m170 -61.56 -35.14 76.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.597 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.456 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 2.5 ttp180 -57.76 -54.91 41.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.6 mtm -52.38 -31.91 36.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -74.23 -43.43 57.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.484 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 4.6 mtp -65.53 -45.28 84.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.963 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.526 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 31.6 mmt -67.86 -20.5 65.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.589 1.18 . . . . 0.0 110.959 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -82.66 -44.0 16.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 44.0 mmtt -75.47 -54.05 7.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.484 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.0 OUTLIER -66.22 -25.52 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.236 -179.909 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 59.64 27.12 16.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.526 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 3.7 m -86.7 -163.08 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.237 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.411 ' N ' HG22 ' A' ' 57' ' ' VAL . 0.7 OUTLIER -80.44 -77.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.645 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.4 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -143.15 -155.51 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.456 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 23.7 t -64.64 -29.22 46.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 5.5 t -68.09 -54.44 18.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 110.334 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 12.7 tp10 -54.95 -46.14 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.504 ' CD1' HD12 ' A' ' 21' ' ' LEU . 23.3 tp -62.79 -40.72 98.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 109.323 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . . . . . . . . . 1.6 mp -50.24 -34.25 22.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.7 t30 -78.41 -28.0 46.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 63' ' ' LEU . 1.0 OUTLIER -65.0 -62.21 1.69 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.478 1.112 . . . . 0.0 108.389 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.425 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -51.93 -39.53 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.62 -57.25 8.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.327 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.89 48.6 0.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.346 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 1.8 ttt -132.06 -58.87 0.95 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 111.005 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.33 -60.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.279 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -122.76 -85.65 0.65 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -156.92 -55.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 63.81 48.24 3.29 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 0.0 110.997 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.0 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 30.5 mtp85 -64.93 -43.92 91.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.909 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.6 mp0 -84.51 -8.38 58.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -90.59 -39.1 12.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.343 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 13.1 pt20 -70.75 -41.59 71.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.342 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.609 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 20.1 t -69.15 -57.51 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.483 ' CD1' ' CD2' ' A' ' 63' ' ' LEU . 6.5 tp -54.16 -19.86 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.32 -52.31 9.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.538 HD11 ' CG ' ' A' ' 28' ' ' TYR . 4.5 pp -73.19 -33.59 65.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.477 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 1.3 tt -66.19 -38.9 82.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.427 1.079 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -59.33 -42.79 92.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.319 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -85.4 13.18 6.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.537 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 91.95 127.8 4.18 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.455 1.097 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.538 ' CG ' HD11 ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.93 79.11 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 0.76 . . . . 0.0 110.981 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 28' ' ' TYR . 22.0 m -41.73 -93.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.391 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -144.7 -48.64 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 p80 -49.26 -33.97 14.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 109.615 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -79.67 -42.32 11.59 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.465 HG22 ' CD1' ' A' ' 37' ' ' LEU . 3.4 mt -57.45 -31.33 38.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.386 0.698 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.457 ' O ' ' C ' ' A' ' 38' ' ' HIS . 56.5 p -71.57 -49.82 36.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.608 1.192 . . . . 0.0 110.013 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -75.77 -12.63 60.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.318 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.46 ' N ' ' O ' ' A' ' 32' ' ' GLY . 7.0 tttp -91.01 -58.88 2.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.599 ' O ' ' CD2' ' A' ' 38' ' ' HIS . 20.3 mt -82.1 -51.12 8.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.187 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.599 ' CD2' ' O ' ' A' ' 37' ' ' LEU . 5.5 m-70 158.82 143.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.587 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 60.7 mt -44.15 105.56 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 175.6 58.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 109.976 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.404 ' CG1' ' HB3' ' A' ' 34' ' ' SER . 6.8 mt -61.44 -25.05 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mmtp -72.75 -54.48 8.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -49.96 -33.08 16.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.46 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.1 t -66.55 -44.78 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -46.96 -41.51 16.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 16.7 m -68.47 -42.63 78.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 0.0 110.375 -179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.609 ' NE2' ' CG1' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -63.57 -46.78 84.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.636 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.476 ' CD ' HG22 ' A' ' 60' ' ' VAL . 60.1 mtp180 -47.45 -44.74 25.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.2 tpp -60.15 -38.89 84.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -76.41 -43.75 39.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.469 ' SD ' ' NE2' ' A' ' 47' ' ' HIS . 3.9 ttp -54.82 -43.96 73.43 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.446 ' HE3' ' CD1' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -74.43 -33.55 62.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.041 179.886 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.53 -3.35 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -55.58 3.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.585 1.178 . . . . 0.0 109.428 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.425 ' CD2' ' O ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -90.69 -13.85 33.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.894 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 68.78 79.72 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.445 ' CG1' ' N ' ' A' ' 58' ' ' HIS . 87.7 t -121.4 -109.07 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.445 ' N ' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -158.94 -77.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.604 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.411 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.4 OUTLIER -126.74 172.06 10.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.621 1.201 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.476 HG22 ' CD ' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -53.29 -44.98 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.365 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 33.3 p -58.34 -50.76 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -65.78 -50.91 63.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 110.252 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.483 ' CD2' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -59.53 -33.02 70.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.359 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.451 ' CD1' ' O ' ' A' ' 24' ' ' ILE . 1.7 tp -58.13 -42.13 85.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 80.9 m-20 -67.98 -25.49 65.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -48.67 80.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 108.329 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.47 -44.59 96.02 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.343 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.88 -56.48 16.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.213 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 3.0 mtp180 61.24 53.18 3.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 7.0 mtt 60.43 47.27 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.979 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.6 mtt180 -106.68 -68.71 0.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 11.1 mt -141.83 53.72 1.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 11.2 tt -68.48 -22.36 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.639 1.212 . . . . 0.0 109.225 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -55.63 18.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 79.1 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 111.065 179.95 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.485 ' O ' ' CG2' ' A' ' 20' ' ' VAL . 0.1 OUTLIER -67.75 -49.21 63.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.23 -179.936 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.51 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 27.6 mp0 -86.74 -24.5 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.9 mtt-85 -65.46 -32.82 74.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.359 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -86.3 -38.41 17.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.485 ' CG2' ' O ' ' A' ' 16' ' ' ARG . 26.6 t -73.43 -39.53 54.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.595 1.184 . . . . 0.0 109.376 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.51 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 7.8 tp -60.87 -60.84 3.15 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 42.0 mttt -46.46 -37.24 7.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.567 HD22 ' CD1' ' A' ' 28' ' ' TYR . 6.4 tt -75.66 -56.41 4.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.421 1.076 . . . . 0.0 109.258 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.462 HD12 ' CG1' ' A' ' 60' ' ' VAL . 1.1 tt -51.21 -25.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -69.52 -47.73 62.81 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -52.78 -42.06 64.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.467 1.104 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.615 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 135.16 92.82 0.41 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.442 1.089 . . . . 0.0 110.984 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.615 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 95.5 m-85 -164.11 70.03 0.19 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 0.774 . . . . 0.0 110.998 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.525 ' C ' ' O ' ' A' ' 28' ' ' TYR . 2.3 m -28.65 -79.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.328 -179.886 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m-20 -140.91 -56.29 0.5 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.3 t-80 -58.68 -17.96 26.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.584 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -76.44 -47.84 9.99 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.922 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.528 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.5 mt -67.52 -13.07 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.612 0.831 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.474 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -85.04 -47.04 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.405 1.066 . . . . 0.0 109.978 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -83.98 -23.81 30.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.601 1.188 . . . . 0.0 110.387 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.52 ' HE3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.82 -56.28 3.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.147 . . . . 0.0 109.319 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.595 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 3.0 tp -79.29 -53.67 6.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.595 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 2.1 m170 156.04 135.46 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 109.575 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 34' ' ' SER . 1.1 pp -37.54 98.39 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -173.24 51.69 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.561 1.163 . . . . 0.0 110.033 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.7 mt -56.5 -28.4 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.237 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.16 -46.48 42.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.405 ' CB ' ' OG ' ' A' ' 40' ' ' SER . 3.1 m -50.93 -40.57 57.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.411 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 37.4 t -64.0 -43.3 97.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -44.72 -43.59 8.56 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.582 1.176 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.9 m -70.12 -34.59 73.28 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.48 1.112 . . . . 0.0 110.376 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.402 ' O ' ' SD ' ' A' ' 51' ' ' MET . 55.2 m170 -72.59 -32.52 66.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.559 -179.913 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . . . . . . . . . 40.2 mtm180 -57.39 -53.27 60.07 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.507 1.129 . . . . 0.0 110.367 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -34.55 73.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.397 1.061 . . . . 0.0 111.013 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -64.94 -48.06 75.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.404 1.065 . . . . 0.0 109.269 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.476 ' HG3' ' CG ' ' A' ' 17' ' ' GLU . 2.9 mtp -59.08 -45.53 90.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.497 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 34.7 mmt -66.28 -16.53 64.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.417 1.073 . . . . 0.0 111.042 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.85 -44.45 9.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mmtp -71.89 -55.95 6.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.441 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.2 mp -69.81 -20.66 63.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.228 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 55.42 34.94 24.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.497 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 17.1 m -93.12 -159.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -85.08 -86.09 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.56 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.415 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -126.81 -171.95 2.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.357 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.48 HG12 ' CD1' ' A' ' 64' ' ' LEU . 21.4 t -62.12 -38.81 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.3 m -56.74 -56.59 19.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.12 -30.23 66.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.409 1.068 . . . . 0.0 110.336 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.49 ' CD2' HD13 ' A' ' 21' ' ' LEU . 15.3 tp -71.59 -44.75 63.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.48 ' CD1' HG12 ' A' ' 60' ' ' VAL . 7.2 mp -48.83 -37.58 19.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -72.98 -31.66 64.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.464 1.102 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -57.99 -55.47 34.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.348 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -57.4 -37.82 73.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 34.4 ttt85 -59.32 -49.72 76.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 63.35 42.27 7.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.572 1.17 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 2.1 mtm -157.54 -43.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.992 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 22.8 mtp180 70.04 54.68 0.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.603 1.19 . . . . 0.0 110.344 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -106.88 -53.21 2.65 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 40.8 mm 66.9 56.3 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.315 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.1 -61.52 1.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.065 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.08 -51.24 64.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mp0 -60.78 -50.17 74.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.32 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -62.4 -31.83 72.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.317 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 28.5 tp60 -72.21 -56.06 6.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 17.7 t -65.86 -39.67 85.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.506 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 25.3 tp -58.62 -33.98 70.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.401 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -61.52 -49.96 74.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.618 ' HG ' ' CD1' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -72.33 -51.7 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.37 1.044 . . . . 0.0 109.37 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.505 ' O ' ' CD1' ' A' ' 64' ' ' LEU . 1.4 tt -49.82 -32.76 7.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.414 0 O-C-N 124.492 1.12 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 35.1 t0 -64.82 -45.77 84.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.38 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.45 ' O ' ' NH2' ' A' ' 68' ' ' ARG . 0.5 OUTLIER -59.82 -55.71 30.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.254 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.609 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 142.21 121.56 1.69 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.555 1.159 . . . . 0.0 111.013 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.618 ' CD1' ' HG ' ' A' ' 23' ' ' LEU . 82.7 m-85 -160.08 -40.31 0.05 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.807 . . . . 0.0 110.94 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.5 OUTLIER 83.61 -54.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.497 ' N ' ' CG2' ' A' ' 29' ' ' THR . 0.3 OUTLIER 175.08 -53.95 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -53.91 -47.05 71.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.659 1.225 . . . . 0.0 109.644 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -58.14 -49.45 75.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.485 1.116 . . . . 0.0 111.032 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.431 ' O ' ' N ' ' A' ' 37' ' ' LEU . 26.8 mt -52.49 -33.73 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.537 0.787 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.497 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.0 OUTLIER -72.98 -22.38 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.029 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -88.76 -29.68 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.555 ' NZ ' ' CD1' ' A' ' 37' ' ' LEU . 7.4 tttm -91.65 -52.87 4.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.253 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.555 ' CD1' ' NZ ' ' A' ' 36' ' ' LYS . 1.0 OUTLIER -83.76 -9.94 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.923 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.526 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 3.7 t-80 89.5 155.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.646 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.49 ' CD1' ' O ' ' A' ' 39' ' ' ILE . 2.0 pp -37.88 104.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -176.92 46.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 109.94 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.411 HG21 ' ND2' ' A' ' 30' ' ' ASN . 3.7 mt -65.26 -36.11 76.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -60.51 -41.38 94.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -60.87 -39.32 88.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.411 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 55.1 t -55.02 -40.75 55.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.598 1.186 . . . . 0.0 109.361 179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -56.9 -51.27 69.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 8.4 m -60.22 -30.89 69.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 4.1 m-70 -71.8 -38.68 70.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.658 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.417 ' NH2' ' HA ' ' A' ' 60' ' ' VAL . 0.3 OUTLIER -50.87 -47.36 60.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 110.348 179.891 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.9 mtt -62.89 -41.2 99.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.048 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 74.4 m-20 -65.84 -42.49 90.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.479 ' HG3' ' CG ' ' A' ' 17' ' ' GLU . 3.7 mtp -61.79 -56.22 21.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 111.004 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.432 ' CE ' HD23 ' A' ' 63' ' ' LEU . 34.2 mmt -61.05 -13.58 17.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 111.027 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -74.08 -48.12 31.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.8 mmmp? -90.27 -45.82 8.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.505 ' CD1' HD23 ' A' ' 21' ' ' LEU . 1.5 mt -63.29 -59.79 4.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 13.1 mt-30 83.52 39.25 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.28 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.476 ' CG2' ' HB3' ' A' ' 55' ' ' LEU . 1.6 t -92.7 -141.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -116.2 -71.93 0.72 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.449 ' O ' ' CB ' ' A' ' 63' ' ' LEU . 6.7 tttp -145.75 -151.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.445 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 40.4 t -71.34 -36.75 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 15.1 m -65.05 -58.1 6.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.412 1.07 . . . . 0.0 110.399 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -47.44 85.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.255 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.501 ' HG ' ' CD1' ' A' ' 21' ' ' LEU . 20.3 tp -55.84 -36.98 68.11 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.505 ' CD1' ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -60.16 -36.78 78.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.9 t30 -75.57 -14.79 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 109.268 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.74 -57.23 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.215 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -65.95 -52.26 51.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 0.0 109.267 -179.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.523 ' NH2' ' CG ' ' A' ' 75' ' ' TYR . 16.4 tpp180 -62.1 -56.4 19.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 58.45 50.45 9.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -104.94 -68.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 111.011 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -150.76 -60.47 0.18 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 110.244 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -148.33 -73.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 9.5 tt -165.26 44.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -132.1 42.38 3.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.523 ' CG ' ' NH2' ' A' ' 68' ' ' ARG . 8.3 p90 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 111.037 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.89 -39.58 15.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 110.245 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.52 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 5.0 mp0 -81.21 -22.66 38.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.265 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.02 -50.55 14.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.27 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 19.2 pt20 -56.63 -47.71 79.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.455 ' CG2' ' CD2' ' A' ' 37' ' ' LEU . 85.3 t -68.28 -51.51 47.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.245 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.52 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 11.9 tp -55.91 -21.25 19.38 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 32.5 tttt -74.46 -51.02 16.03 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.618 1.199 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.485 ' CD2' ' HD3' ' A' ' 36' ' ' LYS . 3.9 pp -74.57 -32.3 62.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.485 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -73.4 -34.2 42.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -58.18 -46.03 86.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.26 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -93.77 28.71 2.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 110.313 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 60.84 163.16 0.17 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.514 ' O ' ' CB ' ' A' ' 29' ' ' THR . 0.2 OUTLIER 176.34 -44.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 0.772 . . . . 0.0 110.976 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.514 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.92 137.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 110.416 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -41.95 -36.29 1.06 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.434 1.084 . . . . 0.0 109.341 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.99 -50.05 74.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -71.29 -49.88 24.27 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.574 1.171 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.481 HD11 ' CD1' ' A' ' 23' ' ' LEU . 10.6 mt -47.88 -33.13 3.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.491 0.76 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.484 ' O ' ' C ' ' A' ' 38' ' ' HIS . 6.2 p -69.38 -45.25 69.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -65.08 -24.05 67.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.597 1.186 . . . . 0.0 110.336 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.485 ' HD3' ' CD2' ' A' ' 23' ' ' LEU . 5.5 tttt -91.77 -53.38 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.455 ' CD2' ' CG2' ' A' ' 20' ' ' VAL . 5.9 mp -90.3 24.9 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.484 ' C ' ' O ' ' A' ' 34' ' ' SER . 1.7 m80 60.47 145.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.52 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.429 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.1 mp -37.5 102.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.02 43.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.975 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.6 mt -51.48 -32.9 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -44.81 69.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.375 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.3 m -52.75 -41.02 63.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.3 t -59.47 -46.8 92.51 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -45.54 -42.9 11.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.573 1.171 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 2.5 m -71.46 -39.93 70.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 2.0 m80 -66.19 -33.5 75.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.631 1.207 . . . . 0.0 109.71 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.438 ' CZ ' HG22 ' A' ' 60' ' ' VAL . 55.6 mtt180 -57.93 -53.79 54.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.361 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 13.8 ttm -55.58 -33.59 64.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.578 1.174 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 20.1 m120 -68.92 -47.11 66.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.523 ' O ' ' CD2' ' A' ' 55' ' ' LEU . 6.9 mtp -56.64 -48.26 77.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.909 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.488 ' O ' ' N ' ' A' ' 56' ' ' GLN . 0.0 OUTLIER -58.75 -51.87 68.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 111.015 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.43 21.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.21 -57.19 2.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.523 ' CD2' ' O ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -89.71 -28.85 19.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.512 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.2 mt-30 87.06 58.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.409 1.068 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.472 ' CG1' ' HG3' ' A' ' 52' ' ' MET . 2.4 p -112.81 -169.22 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.414 1.071 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.434 ' N ' HG13 ' A' ' 57' ' ' VAL . 2.3 t60 -85.48 -77.87 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.562 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.58 -149.45 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.459 HG13 ' CD1' ' A' ' 24' ' ' ILE . 84.5 t -83.46 -26.17 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.5 p -64.65 -62.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.97 -20.63 17.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.349 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.499 HD12 ' CD1' ' A' ' 55' ' ' LEU . 1.6 tp -76.74 -43.73 36.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 109.297 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.472 ' CD1' HG22 ' A' ' 24' ' ' ILE . 0.1 OUTLIER -52.8 -35.66 57.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.426 ' O ' ' N ' ' A' ' 69' ' ' ARG . 30.8 t30 -80.43 -24.51 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 12.6 m -68.3 -36.02 78.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 108.3 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -88.13 -49.94 6.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 1.062 . . . . 0.0 109.342 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.45 -55.32 18.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER 67.85 65.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 179.948 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -104.8 -50.92 3.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 173.43 -35.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.567 1.167 . . . . 0.0 110.352 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -171.34 -63.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.359 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 3.5 tp -171.46 68.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -102.27 -49.43 3.9 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.473 1.108 . . . . 0.0 110.365 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 27.4 t80 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.553 1.158 . . . . 0.0 110.977 -179.99 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.3 mm? . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -67.73 -46.97 70.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 20.8 mp0 -81.3 -24.0 37.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.4 mtt180 -65.09 -36.63 84.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.487 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 6.6 pt20 -75.97 -45.09 36.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.603 1.189 . . . . 0.0 110.348 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.554 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 17.3 t -70.28 -47.17 68.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.516 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 5.5 tp -56.75 -28.4 61.08 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -66.39 -53.61 33.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.578 ' CD1' ' N ' ' A' ' 24' ' ' ILE . 4.2 pp -70.87 -49.78 42.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.578 ' N ' ' CD1' ' A' ' 23' ' ' LEU . 1.7 tt -47.13 -28.89 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 0.0 109.266 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 65.0 t0 -72.88 -42.05 64.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' LEU . 7.5 tt0 -62.86 -57.75 9.77 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.565 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 147.75 118.78 1.05 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.584 1.177 . . . . 0.0 110.986 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.565 ' CG ' ' O ' ' A' ' 27' ' ' GLY . 86.4 m-85 -165.2 -45.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 0.745 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 77.35 -77.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.143 . . . . 0.0 110.385 -179.903 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 19.1 m120 -152.46 -60.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 7.4 p80 -53.5 -29.47 36.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.586 1.179 . . . . 0.0 109.651 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -83.13 -39.87 9.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 0.0 111.088 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.469 HG22 ' CG2' ' A' ' 44' ' ' VAL . 5.5 mt -71.35 -10.45 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 109.358 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.533 ' O ' ' C ' ' A' ' 38' ' ' HIS . 54.7 p -87.3 -52.77 5.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -68.42 -20.88 64.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.277 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.412 ' NZ ' HD23 ' A' ' 23' ' ' LEU . 37.3 tttm -92.45 -54.79 3.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.426 ' O ' ' O ' ' A' ' 38' ' ' HIS . 2.1 mp -94.93 28.48 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.351 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.533 ' C ' ' O ' ' A' ' 34' ' ' SER . 0.0 OUTLIER 59.7 149.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.102 . . . . 0.0 109.636 -179.909 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -37.91 117.98 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.539 1.149 . . . . 0.0 109.372 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 177.06 44.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.981 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 5.7 mt -59.82 -43.42 91.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.306 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.3 ttmt -62.95 -40.5 97.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 m -56.1 -39.22 71.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.628 1.205 . . . . 0.0 110.441 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.469 ' CG2' HG22 ' A' ' 33' ' ' ILE . 89.3 t -65.81 -31.45 53.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 0.0 109.392 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -57.42 -49.23 76.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.293 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 65.8 m -68.4 -49.62 58.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.432 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.609 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -58.62 -42.88 89.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 0.0 109.594 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.466 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.2 ttp180 -49.7 -45.6 49.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.359 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.3 ttt -60.25 -40.16 89.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 111.087 179.885 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 43.7 t-20 -56.09 -49.4 73.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.609 ' SD ' ' CD2' ' A' ' 47' ' ' HIS . 1.3 mpp? -58.8 -38.23 78.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.437 ' HE3' ' CG2' ' A' ' 57' ' ' VAL . 0.0 OUTLIER -69.32 -14.92 63.2 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.28 -28.37 17.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.91 -54.43 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.416 1.072 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.51 ' CD1' ' O ' ' A' ' 51' ' ' MET . 2.6 mp -72.58 -23.65 60.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.372 1.045 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.423 ' HA ' ' O ' ' A' ' 52' ' ' MET . 16.1 mt-30 65.07 19.15 11.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.231 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.437 ' CG2' ' HE3' ' A' ' 52' ' ' MET . 6.8 m -71.03 -154.95 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.352 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.427 ' N ' HG21 ' A' ' 57' ' ' VAL . 0.6 OUTLIER -106.46 -58.89 1.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.493 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -155.57 -154.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.466 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 64.2 t -68.47 -35.82 72.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 73.4 p -59.13 -55.61 32.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.45 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.5 tm-20 -66.99 -34.25 77.35 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.531 1.145 . . . . 0.0 110.249 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.478 ' CD2' HD11 ' A' ' 21' ' ' LEU . 42.0 tp -62.26 -45.13 94.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.503 ' CD1' ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -54.64 -43.26 72.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -66.62 -20.78 66.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.262 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -80.88 -56.97 3.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.593 1.183 . . . . 0.0 108.357 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -66.46 -29.17 69.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.143 . . . . 0.0 109.232 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 64' ' ' LEU . 4.2 tpm_? -67.77 -61.89 1.67 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 110.259 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.477 ' O ' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER 176.1 -55.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -179.885 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 70' ' ' MET . . . . . 0.477 ' CB ' ' O ' ' A' ' 69' ' ' ARG . 0.0 OUTLIER 162.72 -26.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 110.977 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.06 -63.2 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 1.2 tp 176.1 -72.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.458 1.099 . . . . 0.0 109.359 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.506 ' CG2' ' O ' ' A' ' 73' ' ' ILE . 0.2 OUTLIER -175.36 48.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 109.344 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -22.34 13.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.253 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 41.8 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.954 -179.992 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.478 ' O ' ' CG2' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -70.88 -48.32 54.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 110.373 179.912 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.442 ' HB3' ' SD ' ' A' ' 51' ' ' MET . 29.5 mp0 -78.07 -20.21 52.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 23.3 mtt180 -71.87 -46.63 57.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -66.54 -38.68 87.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 0.0 110.33 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.48 ' CG1' ' NH2' ' A' ' 48' ' ' ARG . 28.1 t -64.45 -36.83 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.627 HD12 ' CD1' ' A' ' 63' ' ' LEU . 6.6 tp -69.96 -30.61 68.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -60.58 -56.75 17.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.199 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.474 HD13 ' CB ' ' A' ' 28' ' ' TYR . 3.9 pp -62.39 -40.83 97.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.258 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.501 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 0.1 OUTLIER -57.93 -46.51 87.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.436 ' CB ' ' HB3' ' A' ' 67' ' ' ALA . 20.5 t70 -50.76 -38.31 47.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -94.85 27.74 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.528 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 71.54 134.75 0.14 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.554 1.158 . . . . 0.0 111.09 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.528 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.2 OUTLIER 171.01 78.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.968 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.435 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 82.5 p -36.66 -91.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.374 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.435 ' N ' ' OG1' ' A' ' 29' ' ' THR . 1.4 t-20 -148.96 -49.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -48.33 -34.28 10.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.532 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.411 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -75.1 -51.63 7.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.449 HG21 ' CG2' ' A' ' 44' ' ' VAL . 1.7 mt -47.78 -26.76 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.52 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.2 p -75.35 -49.98 17.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 110.039 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -19.79 65.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.286 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 30.6 tttt -92.15 -55.41 3.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.47 ' CD2' HG23 ' A' ' 20' ' ' VAL . 4.5 mp -96.15 30.31 2.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.626 1.204 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.52 ' CA ' ' O ' ' A' ' 34' ' ' SER . 1.1 t-160 59.1 151.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.605 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.439 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.1 tp -37.69 105.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.412 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.18 41.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 110.06 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.438 ' CG1' ' HB3' ' A' ' 34' ' ' SER . 6.8 mt -57.53 -36.35 53.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -63.08 -43.1 99.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' CE1' ' A' ' 47' ' ' HIS . 12.1 m -57.27 -39.46 75.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.47 ' CG1' ' NE ' ' A' ' 48' ' ' ARG . 75.9 t -57.9 -42.02 81.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -53.44 -46.49 69.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.283 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.0 m -72.81 -43.55 62.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.623 1.202 . . . . 0.0 110.399 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.467 ' CE1' ' CG2' ' A' ' 43' ' ' THR . 44.1 m170 -61.51 -33.99 74.75 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.576 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.48 ' NH2' ' CG1' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -60.7 -56.74 17.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.578 1.174 . . . . 0.0 110.325 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -47.57 -34.09 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 111.03 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -67.69 -43.94 78.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.209 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.493 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 1.7 tpp -67.37 -54.77 17.63 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 111.012 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.478 ' CE ' ' CD2' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -49.39 -34.96 17.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.982 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.84 -19.31 30.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.576 1.173 . . . . 0.0 110.357 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.13 -52.2 9.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.502 HD12 ' CD1' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.55 -8.37 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 109.319 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 91.8 mt-30 66.97 19.29 10.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 110.246 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.54 ' CG1' ' N ' ' A' ' 58' ' ' HIS . 1.6 p -66.02 -151.71 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.274 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.54 ' N ' ' CG1' ' A' ' 57' ' ' VAL . 5.1 t-80 -114.97 -61.91 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.626 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -145.59 -149.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.462 ' CG2' ' HD3' ' A' ' 48' ' ' ARG . 53.6 t -80.27 -32.29 13.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 11.1 m -62.52 -63.09 1.33 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 0.0 110.35 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.474 ' HB3' ' CG2' ' A' ' 57' ' ' VAL . 1.0 OUTLIER -59.84 -29.77 68.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.627 ' CD1' HD12 ' A' ' 21' ' ' LEU . 23.2 tp -74.99 -36.04 62.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.386 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.501 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 2.1 mt -54.37 -39.71 67.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -73.19 -31.41 64.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 109.222 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -58.08 -58.45 8.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 108.246 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.436 ' HB3' ' CB ' ' A' ' 25' ' ' ASP . . . -57.42 -35.42 70.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.2 mpp_? -65.98 -54.56 24.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.206 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.57 40.67 31.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 110.302 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 4.6 mmt -116.39 -80.1 0.6 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 110.914 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.8 ttt180 -175.19 -68.69 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 110.205 -179.918 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -141.38 51.71 1.57 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.344 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.471 ' CG2' ' O ' ' A' ' 73' ' ' ILE . 2.6 mp 64.15 57.71 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 -78.77 -43.0 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 2.3 p90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.94 179.982 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.562 ' CD2' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.477 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 3.6 mpt_? -56.85 -49.16 76.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.51 ' CG ' ' SD ' ' A' ' 51' ' ' MET . 24.2 mp0 -75.2 -36.13 61.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.07 . . . . 0.0 110.252 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -55.74 -43.72 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.416 1.072 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 5.7 pt20 -68.13 -34.34 76.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.451 ' N ' ' HG3' ' A' ' 19' ' ' GLN . 58.3 t -76.58 -47.5 29.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.494 ' HA ' ' CG2' ' A' ' 24' ' ' ILE . 0.4 OUTLIER -54.45 -23.1 14.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.9 tttt -74.81 -54.24 7.67 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 109.394 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.58 HD12 ' CD1' ' A' ' 28' ' ' TYR . 3.6 pp -70.37 -46.33 64.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.352 179.881 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.514 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 2.0 tt -49.23 -36.42 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -64.9 -42.09 95.05 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.88 -58.26 8.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.622 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 145.87 119.48 1.22 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.622 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 68.2 m-85 -162.31 -41.39 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.932 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.485 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.1 m 81.11 -77.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -156.17 -65.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -49.58 -24.17 2.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.618 1.199 . . . . 0.0 109.718 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -85.53 -49.27 4.44 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.1 mt -53.33 -42.71 48.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.494 0.761 . . . . 0.0 109.263 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 38' ' ' HIS . 1.4 m -69.81 -38.94 76.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.986 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -23.38 64.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.44 ' HD3' ' CD2' ' A' ' 23' ' ' LEU . 30.7 tttm -91.4 -54.99 3.68 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.524 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 0.6 OUTLIER -73.13 -54.98 7.12 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.2 t-80 160.5 135.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.653 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' HIS . 6.1 mt -38.23 106.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.097 . . . . 0.0 109.349 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.58 56.32 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.529 1.143 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.45 ' N ' ' OG ' ' A' ' 34' ' ' SER . 4.9 mt -52.89 -27.72 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.231 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 27.3 tttt -70.35 -44.06 68.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.068 . . . . 0.0 109.398 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.479 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.37 -43.0 96.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 18.3 t -62.36 -32.45 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.223 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.58 -47.73 81.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 77.5 m -64.22 -46.18 84.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 110.415 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.414 ' O ' ' SD ' ' A' ' 51' ' ' MET . 58.5 m170 -53.62 -41.22 66.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.503 1.127 . . . . 0.0 109.564 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.487 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 3.9 tmm_? -56.25 -52.14 65.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.367 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 4.4 ttm -50.1 -31.17 12.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.574 1.171 . . . . 0.0 111.023 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -74.9 -27.08 60.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.51 ' SD ' ' CG ' ' A' ' 17' ' ' GLU . 1.2 mpp? -83.07 -15.59 50.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.955 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.454 ' CE ' ' O ' ' A' ' 59' ' ' LYS . 18.7 mmt -89.97 -26.39 20.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.572 1.17 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 8.8 ttt85 -91.84 -27.25 18.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.78 -57.77 3.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.506 ' CD1' ' O ' ' A' ' 51' ' ' MET . 2.1 mp -82.19 -0.17 43.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.0 109.207 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 57.18 20.32 5.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.357 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.486 ' CG1' ' HB3' ' A' ' 62' ' ' GLU . 48.5 t -78.17 169.21 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.432 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -76.88 -77.11 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.465 1.103 . . . . 0.0 109.535 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.454 ' O ' ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -125.8 -163.22 1.19 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.487 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 2.2 t -71.55 -34.76 53.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.397 1.06 . . . . 0.0 109.281 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 4.9 m -59.01 -55.05 40.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.382 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.486 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 4.4 tp10 -60.95 -35.68 77.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.486 ' CD1' HD22 ' A' ' 55' ' ' LEU . 5.4 tp -75.4 -26.05 58.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.514 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 0.1 OUTLIER -60.03 -43.68 95.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.303 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -75.23 -27.81 59.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 22.5 m -60.65 -58.63 7.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.33 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -60.34 -38.5 83.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.716 ' NH2' ' H ' ' A' ' 73' ' ' ILE . 9.5 ttt85 -62.46 -55.19 29.99 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.137 . . . . 0.0 110.302 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 50.64 33.65 8.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -145.42 -53.32 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.093 . . . . 0.0 111.025 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 68.59 59.9 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 110.316 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . 0.41 ' C ' ' N ' ' A' ' 74' ' ' GLU . 1.7 mp -107.05 -50.91 3.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.235 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.716 ' H ' ' NH2' ' A' ' 68' ' ' ARG . 0.5 OUTLIER 48.26 24.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.608 1.193 . . . . 0.0 109.351 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . 0.41 ' N ' ' C ' ' A' ' 72' ' ' LEU . 10.0 mt-10 -78.53 -65.82 0.94 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 111.054 -179.988 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.408 ' O ' HG21 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -57.97 -56.31 23.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 110.233 -179.894 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.564 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 3.2 mp0 -65.09 -41.47 94.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 ttm180 -63.95 -28.97 70.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -69.04 -49.31 58.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 110.364 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.643 ' HB ' ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -72.19 -42.57 66.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.591 ' CD1' ' CD2' ' A' ' 63' ' ' LEU . 9.8 tp -55.56 -24.92 35.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.336 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -71.75 -52.92 15.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.499 ' CD2' HD12 ' A' ' 37' ' ' LEU . 4.3 pp -70.4 -44.07 68.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.181 . . . . 0.0 109.253 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.465 ' CG2' HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -46.62 -38.79 3.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.54 -36.47 73.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 109.357 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.588 ' OE1' ' CE2' ' A' ' 28' ' ' TYR . 2.8 tm-20 -63.91 -59.05 4.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 0.0 110.309 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.567 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 146.95 113.65 0.78 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.588 ' CE2' ' OE1' ' A' ' 26' ' ' GLU . 68.4 m-85 -166.37 -39.88 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 0.792 . . . . 0.0 111.02 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 18.4 m 70.43 -79.02 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.406 1.066 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 14.2 m120 -150.59 -65.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.283 -179.929 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 t60 -48.1 -32.66 7.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.51 -44.18 9.69 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.49 HG23 ' CG1' ' A' ' 20' ' ' VAL . 8.6 mt -64.28 -26.4 40.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.514 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.3 p -70.15 -49.18 53.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.017 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -66.5 -20.76 66.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 69.2 tttt -91.81 -55.18 3.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.396 1.06 . . . . 0.0 109.259 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.499 HD12 ' CD2' ' A' ' 23' ' ' LEU . 6.6 mp -93.42 26.65 2.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.34 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.514 ' CA ' ' O ' ' A' ' 34' ' ' SER . 0.1 OUTLIER 59.78 149.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.6 -179.912 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.434 ' C ' ' O ' ' A' ' 38' ' ' HIS . 1.1 tp -36.93 108.71 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.095 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -175.08 51.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.506 1.129 . . . . 0.0 109.939 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.8 mt -67.4 -30.61 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -69.34 -42.6 75.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -57.21 -37.85 72.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 65.9 t -61.99 -41.03 89.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -52.17 -47.17 65.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 40.3 m -73.72 -49.52 25.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 110.427 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.643 ' CE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -54.24 -41.38 68.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.577 HH12 ' NZ ' ' A' ' 59' ' ' LYS . 25.1 ttp180 -55.75 -51.04 68.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 mtp -46.28 -37.92 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 111.022 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -72.07 -32.73 67.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.624 ' SD ' ' CE1' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -70.75 -42.65 70.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 111.006 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.546 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 30.2 mmt -56.19 -42.81 77.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 -75.71 -19.76 58.85 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.51 1.131 . . . . 0.0 110.258 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -68.28 -57.28 6.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.523 ' CD2' ' N ' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -90.7 -15.19 30.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 179.926 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' MET . 13.9 mt-30 74.49 36.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.546 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 23.3 m -84.54 -135.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.232 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.425 ' N ' ' CG2' ' A' ' 57' ' ' VAL . 2.8 t-80 -135.27 -51.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.534 -179.889 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.577 ' NZ ' HH12 ' A' ' 48' ' ' ARG . 3.2 tttp -150.55 -158.61 0.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.323 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.431 ' CG1' HD12 ' A' ' 64' ' ' LEU . 53.7 t -70.07 -34.89 61.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 86.5 m -62.43 -57.65 10.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 0.0 110.353 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -58.2 -51.49 69.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.591 ' CD2' ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -58.92 -40.8 85.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.502 1.127 . . . . 0.0 109.365 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.431 HD12 ' CG1' ' A' ' 60' ' ' VAL . 2.8 mt -49.44 -37.33 25.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.206 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -72.95 -29.27 62.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.423 1.077 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.485 ' CB ' HD11 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -59.85 -57.54 12.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.67 1.231 . . . . 0.0 108.341 -179.948 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.71 64.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.458 1.098 . . . . 0.0 109.252 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.7 tmm_? -57.41 -17.14 11.42 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -155.3 53.56 0.62 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.481 1.113 . . . . 0.0 110.261 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -165.0 -41.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 8.2 tpm_? -75.04 -67.83 0.61 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.475 1.11 . . . . 0.0 110.315 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . 0.5 ' O ' ' CG2' ' A' ' 73' ' ' ILE . 0.2 OUTLIER -174.9 -56.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.5 ' CG2' ' O ' ' A' ' 72' ' ' LEU . 1.7 tp 49.16 35.3 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -166.08 47.55 0.08 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 15.5 p90 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 179.953 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -57.86 -51.8 68.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.314 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 29.1 mp0 -70.41 -18.09 63.02 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.295 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.5 -42.14 25.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -69.65 -32.81 71.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.474 ' CG1' HD11 ' A' ' 33' ' ' ILE . 65.6 t -74.8 -58.53 4.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.521 ' CD1' HD13 ' A' ' 63' ' ' LEU . 21.4 tp -50.68 -25.66 4.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -50.64 40.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.481 ' CD2' ' CD2' ' A' ' 37' ' ' LEU . 4.3 pp -77.81 -21.04 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.454 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 0.2 OUTLIER -73.22 -44.3 55.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.32 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -58.54 -47.28 84.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.352 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.488 ' O ' ' CD2' ' A' ' 75' ' ' TYR . 0.3 OUTLIER -61.88 -55.18 32.43 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.569 1.168 . . . . 0.0 110.352 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.637 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.33 103.58 0.28 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.467 1.104 . . . . 0.0 110.952 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.637 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 4.7 m-85 -163.06 68.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.483 0.755 . . . . 0.0 110.996 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.593 ' C ' ' O ' ' A' ' 28' ' ' TYR . 46.8 m -21.44 -91.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -147.13 -54.48 0.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.443 ' HA ' ' CD1' ' A' ' 41' ' ' ILE . 19.3 t-160 -49.03 -29.25 4.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.639 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.465 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -72.52 -48.95 21.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.629 1.205 . . . . 0.0 111.056 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.48 HG21 ' CG2' ' A' ' 44' ' ' VAL . 2.8 mt -52.85 -25.58 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 109.36 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -77.71 -39.77 43.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.938 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -84.99 -16.12 41.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.524 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.2 OUTLIER -90.86 -58.51 2.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.635 1.209 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.594 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 14.9 mt -83.2 -49.92 8.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.594 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 2.8 t-80 152.99 142.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.698 -179.929 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 38' ' ' HIS . 2.8 mp -39.67 100.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -172.27 45.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.999 179.939 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.443 ' CD1' ' HA ' ' A' ' 31' ' ' HIS . 3.3 mt -50.24 -33.92 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.335 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.94 -41.29 82.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.5 OUTLIER -57.85 -39.11 76.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.373 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.48 ' CG2' HG21 ' A' ' 33' ' ' ILE . 2.5 t -57.95 -50.19 78.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.08 -39.87 9.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' THR . . . . . 0.483 ' O ' ' CG ' ' A' ' 49' ' ' MET . 6.5 m -74.17 -35.99 64.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.133 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 8.4 m-70 -72.4 -32.83 66.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.677 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.467 ' CD ' HG21 ' A' ' 60' ' ' VAL . 23.7 mtt180 -59.23 -57.19 14.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' MET . . . . . 0.483 ' CG ' ' O ' ' A' ' 46' ' ' THR . 17.9 ptp -53.49 -37.27 62.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 111.077 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . 0.438 ' N ' ' HG3' ' A' ' 49' ' ' MET . 6.7 m-80 -67.98 -35.27 78.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.593 1.183 . . . . 0.0 109.338 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.504 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -69.64 -21.22 63.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.524 ' CE ' ' CD1' ' A' ' 63' ' ' LEU . 31.6 mmt -89.68 -18.69 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.88 -32.26 16.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 110.25 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 7.5 mmmt -82.17 -55.55 4.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.9 mp -77.15 -4.77 46.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.406 1.066 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.406 ' HA ' ' O ' ' A' ' 52' ' ' MET . 52.6 mt-30 48.94 44.82 22.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.33 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.477 ' CG1' ' HB3' ' A' ' 62' ' ' GLU . 48.4 t -105.99 169.04 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.405 ' O ' ' SD ' ' A' ' 52' ' ' MET . 14.3 t-80 -66.22 -85.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.585 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.409 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -122.84 -175.17 3.1 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.922 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.489 ' O ' ' CD1' ' A' ' 64' ' ' LEU . 30.9 t -62.85 -36.38 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.6 t -55.31 -49.61 71.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.432 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.477 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -65.77 -16.83 64.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.524 ' CD1' ' CE ' ' A' ' 52' ' ' MET . 2.7 mt -76.63 -47.18 23.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.489 ' CD1' ' O ' ' A' ' 60' ' ' VAL . 7.1 mp -56.15 -36.15 67.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.415 ' ND2' ' HA ' ' A' ' 72' ' ' LEU . 1.5 m-20 -79.71 -20.34 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 7.2 m -74.33 -59.91 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 108.3 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -54.2 -47.04 72.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -58.94 5.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.341 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 70' ' ' MET . 1.6 tpt180 176.63 -68.77 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.248 179.927 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 70' ' ' MET . . . . . 0.502 ' CB ' ' O ' ' A' ' 69' ' ' ARG . 0.0 OUTLIER 160.28 41.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.926 -179.993 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.8 -43.92 52.12 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.414 1.071 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . 0.415 ' HA ' ' ND2' ' A' ' 65' ' ' ASN . 0.5 OUTLIER 77.6 62.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.463 ' CD1' ' N ' ' A' ' 74' ' ' GLU . 2.6 pp -132.48 -45.95 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 0.0 109.269 -179.934 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . 0.463 ' N ' ' CD1' ' A' ' 73' ' ' ILE . 2.1 tt0 77.34 69.48 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 110.297 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.488 ' CD2' ' O ' ' A' ' 26' ' ' GLU . 3.9 t80 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.927 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 19' ' ' GLN . 4.0 mm? . . . . . 0 N--CA 1.451 -0.407 0 N-CA-C 109.38 -0.6 . . . . 0.0 109.38 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -56.22 -49.26 74.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.447 ' CA ' ' SD ' ' A' ' 51' ' ' MET . 3.1 mp0 -65.9 -54.03 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.79 -33.72 68.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.32 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 15' ' ' LEU . 2.6 tp-100 -63.66 -53.11 56.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.433 179.882 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.607 ' CG1' ' CE1' ' A' ' 47' ' ' HIS . 5.9 t -68.0 -50.8 55.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.317 179.903 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.533 HD11 ' CD2' ' A' ' 63' ' ' LEU . 25.9 tp -52.1 -24.13 6.42 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.6 -54.16 15.36 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.551 1.157 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.592 HD13 ' CD2' ' A' ' 28' ' ' TYR . 1.3 pp -73.76 -39.95 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.502 ' CG2' ' HA ' ' A' ' 21' ' ' LEU . 1.2 tt -50.66 -40.73 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 12.8 t0 -64.26 -43.36 95.12 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.453 1.095 . . . . 0.0 109.329 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -71.66 -5.06 30.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 0.0 110.328 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.514 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 79.65 123.49 0.43 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.592 ' CD2' HD13 ' A' ' 23' ' ' LEU . 6.6 m-85 -152.16 -47.28 0.11 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.525 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.5 m 84.51 149.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 110.434 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.441 ' CB ' HD11 ' A' ' 41' ' ' ILE . 7.6 m120 -43.12 -29.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.358 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.406 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -78.17 -42.98 29.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.079 . . . . 0.0 109.644 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -70.52 -48.73 34.78 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.461 ' CD1' HG13 ' A' ' 24' ' ' ILE . 3.4 mt -52.49 -50.33 39.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.397 0.704 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.468 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 11.7 p -65.57 -33.77 76.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.01 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 7.4 tm-20 -68.87 -29.78 68.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.439 ' CD ' HD23 ' A' ' 23' ' ' LEU . 2.5 tttp -90.98 -54.01 4.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.224 -179.938 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 0.6 OUTLIER -73.26 -56.77 4.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.57 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.4 p80 157.48 155.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 109.513 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.8 tp -60.15 104.61 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.872 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 1.8 t -179.01 50.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.48 1.112 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.441 HD11 ' CB ' ' A' ' 30' ' ' ASN . 6.6 mt -46.89 -32.13 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -64.52 -48.06 76.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 109.253 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -56.32 -35.6 67.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.426 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.51 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.4 t -63.33 -42.68 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.413 ' O ' ' HB3' ' A' ' 48' ' ' ARG . 29.5 mm-40 -52.74 -35.24 55.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.251 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 92.1 m -63.98 -51.41 64.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.45 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.607 ' CE1' ' CG1' ' A' ' 20' ' ' VAL . 0.1 OUTLIER -63.43 -32.72 74.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.626 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.492 ' CD ' HG21 ' A' ' 60' ' ' VAL . 0.0 OUTLIER -53.73 -45.0 70.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.449 1.093 . . . . 0.0 110.302 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 ttt -62.71 -40.03 95.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 111.02 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -63.45 -49.02 75.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.242 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.516 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -61.24 -40.62 94.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.407 ' O ' ' HA ' ' A' ' 56' ' ' GLN . 0.0 OUTLIER -74.94 -8.55 56.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 -179.998 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -90.48 -37.05 14.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 12.5 mmtp -90.21 -38.56 13.38 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.339 1.024 . . . . 0.0 109.25 -179.91 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.516 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.3 mt -79.63 -35.4 39.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.407 ' HA ' ' O ' ' A' ' 52' ' ' MET . 54.7 mt-30 65.01 38.2 6.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 110.338 -179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.431 HG21 ' N ' ' A' ' 58' ' ' HIS . 10.7 m -96.32 -153.49 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.431 ' N ' HG21 ' A' ' 57' ' ' VAL . 0.4 OUTLIER -101.53 -76.98 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.67 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -142.4 -161.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.492 HG21 ' CD ' ' A' ' 48' ' ' ARG . 98.0 t -56.65 -50.98 71.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.361 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 17.4 m -52.12 -50.61 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -64.37 -34.95 79.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.533 ' CD2' HD11 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -66.97 -46.63 74.05 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.384 179.885 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.472 ' CD1' HG21 ' A' ' 24' ' ' ILE . 3.8 mp -50.0 -37.62 33.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -72.01 -28.12 63.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.395 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -69.01 -61.2 1.89 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 108.286 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -59.15 -21.25 59.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.387 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.9 mtt85 -80.12 -58.04 3.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.56 1.162 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 18.9 mtt180 64.73 58.5 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 110.314 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 39.0 mtt 65.32 57.61 0.91 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.09 30.85 5.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 65.39 31.09 10.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 109.333 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.502 ' CG2' ' O ' ' A' ' 73' ' ' ILE . 0.4 OUTLIER 45.01 26.74 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.35 -179.959 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . 0.446 ' CG ' ' N ' ' A' ' 75' ' ' TYR . 13.1 pt-20 -134.91 -45.46 0.72 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.446 ' N ' ' CG ' ' A' ' 74' ' ' GLU . 2.8 t80 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 111.028 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . 0.503 ' O ' ' CB ' ' A' ' 19' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mpt_? -66.61 -34.54 78.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 179.933 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.62 -57.17 10.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.265 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 82.7 mtt180 -70.2 -34.41 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.503 ' CB ' ' O ' ' A' ' 15' ' ' LEU . 38.1 tp60 -54.82 -42.34 71.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 0.0 110.237 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.54 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 87.2 t -75.97 -28.79 19.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.57 ' CD2' ' CD2' ' A' ' 63' ' ' LEU . 0.2 OUTLIER -63.5 -37.8 88.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.232 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.48 -45.81 74.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.604 ' HG ' ' CD2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -71.1 -58.86 3.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.873 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.465 HG22 ' CD1' ' A' ' 64' ' ' LEU . 6.1 tt -46.01 -34.52 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 16.1 t0 -62.65 -44.5 96.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.423 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.5 OUTLIER -58.79 -52.63 64.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.33 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.556 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 139.97 122.84 1.97 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.458 1.099 . . . . 0.0 111.014 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' CD2' ' HG ' ' A' ' 23' ' ' LEU . 93.1 m-85 -164.47 -40.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 0.806 . . . . 0.0 111.013 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.78 -75.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 110.343 179.913 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.7 m120 -161.15 -52.79 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 2.2 p80 -56.36 -44.49 80.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.644 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -63.11 -50.51 62.62 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.413 1.071 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.513 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 11.1 mt -57.7 -17.05 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.593 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.1 p -88.48 -45.94 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 110.009 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.6 -28.45 63.82 Favored 'General case' 0 C--N 1.323 -0.566 0 O-C-N 124.545 1.153 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.46 ' CD ' HD11 ' A' ' 23' ' ' LEU . 9.4 tttp -93.57 -52.54 4.44 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.513 ' CB ' ' O ' ' A' ' 33' ' ' ILE . 1.3 tp -91.62 24.62 3.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.593 ' CA ' ' O ' ' A' ' 34' ' ' SER . 44.6 m-70 58.14 153.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.557 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.41 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.5 mt -38.61 112.28 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.426 ' CB ' HG22 ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.72 51.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.998 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 17.7 mt -78.76 -32.1 15.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.425 1.078 . . . . 0.0 109.313 179.907 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -67.67 -52.28 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.426 HG22 ' CB ' ' A' ' 40' ' ' SER . 6.1 t -55.58 -35.62 65.99 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 1.169 . . . . 0.0 110.473 179.904 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.468 ' CG2' HG21 ' A' ' 33' ' ' ILE . 43.6 t -59.29 -41.72 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -53.91 -48.25 70.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.07 . . . . 0.0 110.366 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.8 m -69.93 -38.53 76.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.555 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -64.89 -40.97 95.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.519 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.424 ' N ' ' ND1' ' A' ' 47' ' ' HIS . 23.9 ttp180 -52.67 -45.74 66.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.418 1.074 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.55 -21.54 60.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.1 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -70.04 -55.88 8.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.352 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.555 ' SD ' ' CD2' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -71.53 -12.38 61.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.442 ' HE1' ' CG1' ' A' ' 57' ' ' VAL . 0.0 OUTLIER -72.7 -41.29 65.45 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.501 1.125 . . . . 0.0 110.951 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 1.7 ttt180 -88.53 -15.13 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.164 . . . . 0.0 110.357 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 5.5 mmtm -91.19 -56.29 3.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.561 1.163 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.495 ' CD2' ' O ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -77.82 -21.25 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.418 ' HA ' ' O ' ' A' ' 52' ' ' MET . 40.7 mt-30 70.48 84.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.442 ' CG1' ' HE1' ' A' ' 52' ' ' MET . 1.3 p -147.13 -174.36 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.405 ' N ' HG11 ' A' ' 57' ' ' VAL . 2.6 t60 -94.72 -74.88 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.598 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.404 ' O ' ' N ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -140.69 -175.19 4.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 59.4 t -50.7 -38.45 17.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 87.8 m -59.79 -54.38 46.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 110.351 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 24.5 tp10 -70.76 -30.07 66.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.57 ' CD2' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -61.06 -48.81 80.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.095 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.465 ' CD1' HG22 ' A' ' 24' ' ' ILE . 0.6 OUTLIER -56.55 -43.29 79.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.346 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -62.74 -21.75 66.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.428 1.08 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.22 -55.13 5.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.294 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -58.14 -43.81 87.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.91 -35.13 79.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.27 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 12.1 mtp180 -61.47 -14.04 25.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 110.354 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 70' ' ' MET . . . . . 0.404 ' O ' ' CB ' ' A' ' 71' ' ' ARG . 2.5 mtt -114.78 -84.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.581 1.176 . . . . 0.0 110.991 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . 0.48 ' O ' ' CG ' ' A' ' 71' ' ' ARG . 4.4 ttp180 164.79 79.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 110.336 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 3.6 mp -128.75 38.88 3.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 12.8 mm -104.51 -63.93 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.234 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 62.44 55.06 2.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.411 1.069 . . . . 0.0 110.331 -179.877 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 110.941 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.3 mt . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.373 -0.602 . . . . 0.0 109.373 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.522 ' HD3' ' CD2' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -68.81 -55.56 10.79 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 110.298 179.9 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.458 ' CG ' ' HG3' ' A' ' 51' ' ' MET . 2.1 mp0 -77.14 -15.47 59.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 110.269 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 15.6 mtm-85 -77.87 -45.47 24.16 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.538 1.149 . . . . 0.0 110.359 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.432 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 23.6 pt20 -73.6 -45.27 54.11 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.573 1.17 . . . . 0.0 110.261 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.467 HG22 ' CD1' ' A' ' 37' ' ' LEU . 65.7 t -61.56 -57.98 9.63 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.566 1.166 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.536 ' HA ' ' CG2' ' A' ' 24' ' ' ILE . 13.3 tp -51.18 -29.97 15.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -66.34 -57.3 7.77 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.534 1.146 . . . . 0.0 109.252 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.567 ' CD1' ' N ' ' A' ' 24' ' ' ILE . 2.9 pp -68.24 -41.62 80.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.567 ' N ' ' CD1' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -57.72 -39.7 71.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.407 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 18.8 t0 -54.95 -42.77 72.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.83 -41.78 51.57 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.466 1.104 . . . . 0.0 110.219 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.404 ' O ' ' HA ' ' A' ' 24' ' ' ILE . . . 164.1 -111.81 0.48 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 36' ' ' LYS . 21.9 m-85 57.28 63.57 1.84 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 0.735 . . . . 0.0 111.009 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' TYR . 70.9 p -32.91 -62.85 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.372 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.465 ' O ' ' CG2' ' A' ' 33' ' ' ILE . 14.0 m120 -164.12 -43.38 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.428 1.08 . . . . 0.0 109.306 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.41 ' O ' ' OG ' ' A' ' 34' ' ' SER . 28.0 t-80 -65.14 -45.15 86.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.56 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.14 31.56 Favored Glycine 0 CA--C 1.532 1.124 0 O-C-N 124.418 1.074 . . . . 0.0 110.918 -179.887 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.522 HG13 ' CD2' ' A' ' 23' ' ' LEU . 14.7 tt -48.81 -37.41 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 0.809 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.433 ' O ' ' C ' ' A' ' 38' ' ' HIS . 5.6 p -64.39 -41.38 96.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -75.36 -15.7 60.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 110.328 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 28' ' ' TYR . 51.0 tttt -89.87 -59.07 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.296 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.582 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 10.0 mt -78.8 -52.49 8.28 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.472 1.108 . . . . 0.0 109.344 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.582 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.6 m80 157.14 139.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.15 . . . . 0.0 109.605 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -43.04 103.01 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.3 OUTLIER 177.99 54.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.054 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 8.2 mt -45.51 -32.15 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -66.0 -44.86 83.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.449 1.093 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.526 ' O ' ' CE1' ' A' ' 47' ' ' HIS . 0.6 OUTLIER -58.34 -40.97 83.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.474 ' CG1' HD11 ' A' ' 33' ' ' ILE . 2.4 t -54.35 -41.77 54.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.44 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -55.01 -48.32 73.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 7.7 m -53.61 -34.97 60.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.085 . . . . 0.0 110.406 179.875 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.526 ' CE1' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -73.39 -35.73 65.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.579 -179.944 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.433 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 2.5 ttp180 -48.56 -44.7 36.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.3 ttp -71.68 -39.98 69.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 111.084 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 71.3 m-20 -56.34 -48.59 76.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.575 1.172 . . . . 0.0 109.263 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.525 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 2.2 mtp -56.55 -43.61 80.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.978 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.459 ' CE ' HD11 ' A' ' 63' ' ' LEU . 32.7 mmt -75.42 -4.15 37.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 111.014 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.65 -42.1 10.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.122 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 2.0 mmpp? -89.28 -49.06 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.525 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.5 mp -69.82 -54.16 14.84 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.497 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.5 mt-30 86.08 35.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 110.233 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.404 ' HB ' ' CE ' ' A' ' 52' ' ' MET . 1.5 t -87.72 -144.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -106.79 -84.67 0.51 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.468 1.105 . . . . 0.0 109.558 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -135.16 -165.6 1.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.251 -179.908 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.433 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 78.3 t -59.5 -52.56 59.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.09 -45.66 52.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.324 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -59.26 -47.89 83.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 110.262 -179.885 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.492 ' CD1' HD12 ' A' ' 21' ' ' LEU . 4.6 mt -59.13 -33.75 71.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.234 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.567 ' CD2' HG23 ' A' ' 24' ' ' ILE . 2.3 mt -62.95 -30.33 71.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.441 ' OD1' ' CG ' ' A' ' 71' ' ' ARG . 10.2 t30 -90.03 -6.78 55.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 26.3 m -90.19 -60.39 1.94 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 108.307 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.407 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.26 -54.7 40.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.422 1.076 . . . . 0.0 109.332 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.447 ' HD3' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER -63.7 -55.99 19.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.196 -179.938 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 17.8 ttt180 65.61 59.76 0.75 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.535 1.147 . . . . 0.0 110.329 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 70' ' ' MET . . . . . 0.447 ' CB ' ' HD3' ' A' ' 68' ' ' ARG . 0.0 OUTLIER -149.71 -44.74 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 111.045 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . 0.441 ' CG ' ' OD1' ' A' ' 65' ' ' ASN . 37.0 mtp180 65.79 58.64 0.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.541 1.15 . . . . 0.0 110.26 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 172.16 77.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 -179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 17.5 tt -127.48 -48.27 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 61.54 39.67 14.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.582 1.176 . . . . 0.0 110.32 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 15.7 t80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.433 1.083 . . . . 0.0 111.001 -179.96 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 26.8 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 6.2 mpt_? -61.56 -54.9 36.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.427 ' HB3' ' HG3' ' A' ' 51' ' ' MET . 10.2 mp0 -79.89 -31.44 40.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.312 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 mtt180 -53.49 -33.08 52.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -87.95 -35.28 17.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 0.0 110.336 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.431 ' CG1' HD13 ' A' ' 33' ' ' ILE . 44.8 t -71.8 -44.17 68.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.468 HD21 ' CD2' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -60.51 -62.25 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttp -45.65 -36.86 5.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.522 HD12 ' CD ' ' A' ' 36' ' ' LYS . 5.0 tt -75.95 -57.11 4.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.496 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 1.5 tt -44.37 -38.15 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.497 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 30.7 m-20 -60.35 -50.71 72.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.529 ' OE1' ' CG ' ' A' ' 75' ' ' TYR . 28.7 tp10 -47.93 -23.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 110.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.61 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 110.89 92.99 2.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.579 1.174 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -165.27 70.35 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.757 . . . . 0.0 110.968 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.54 ' C ' ' O ' ' A' ' 28' ' ' TYR . 16.4 m -25.11 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.546 1.154 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -135.81 -48.61 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.37 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -59.84 -23.54 63.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.4 1.062 . . . . 0.0 109.571 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.86 -52.85 4.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.562 1.164 . . . . 0.0 110.95 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.482 ' CD1' HD23 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -52.06 -47.15 43.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 0.757 . . . . 0.0 109.335 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 38' ' ' HIS . 4.0 m -61.81 -37.65 85.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 109.975 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -59.45 -35.68 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 110.239 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.522 ' CD ' HD12 ' A' ' 23' ' ' LEU . 8.0 mttt -91.56 -44.45 9.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.605 1.191 . . . . 0.0 109.334 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.413 ' O ' ' O ' ' A' ' 38' ' ' HIS . 3.5 mp -88.39 24.95 1.77 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.49 ' N ' ' O ' ' A' ' 34' ' ' SER . 69.0 t60 58.98 152.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.451 1.094 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.401 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -39.37 113.37 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 109.275 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.98 47.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.455 ' N ' ' OG ' ' A' ' 34' ' ' SER . 2.4 mt -55.25 -34.63 33.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.324 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.37 -46.05 71.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.9 m -51.52 -37.21 48.21 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.576 1.172 . . . . 0.0 110.35 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.463 HG23 ' CG2' ' A' ' 33' ' ' ILE . 34.6 t -67.19 -38.04 80.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.402 ' HG3' ' NH2' ' A' ' 48' ' ' ARG . 48.7 tt0 -48.82 -45.9 41.1 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 110.337 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 50.3 m -66.74 -43.97 82.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.435 ' O ' ' SD ' ' A' ' 51' ' ' MET . 66.3 m170 -57.68 -42.05 82.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.666 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.494 ' CD ' ' CG2' ' A' ' 60' ' ' VAL . 49.5 mtm180 -52.31 -50.68 61.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 110.304 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -50.9 -37.23 42.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.928 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -66.43 -48.17 70.86 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.479 ' HB3' ' CD1' ' A' ' 55' ' ' LEU . 1.6 mpp? -64.1 -55.1 24.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.396 1.06 . . . . 0.0 110.987 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.47 ' CE ' HD13 ' A' ' 63' ' ' LEU . 35.5 mmt -51.13 -27.38 8.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 37.5 ttp85 -91.2 -38.16 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -58.83 3.18 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.452 1.095 . . . . 0.0 109.251 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.488 HD13 ' CD2' ' A' ' 63' ' ' LEU . 1.3 mp -71.27 -23.61 62.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.348 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.404 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.1 mt-30 65.17 31.93 10.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.329 -179.937 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.455 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 10.0 m -88.02 -149.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.409 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -107.14 -77.94 0.59 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.48 -162.73 1.26 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.494 ' CG2' ' CD ' ' A' ' 48' ' ' ARG . 79.5 t -64.13 -35.09 72.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 8.0 m -61.39 -56.26 22.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.107 . . . . 0.0 110.454 179.911 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -60.84 -33.25 72.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.488 ' CD2' HD13 ' A' ' 55' ' ' LEU . 0.3 OUTLIER -60.73 -45.92 92.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.496 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 12.5 mt -54.93 -40.55 70.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -68.32 -19.93 64.71 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.527 1.142 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -74.74 -55.25 6.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.562 1.164 . . . . 0.0 108.351 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.497 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.98 -45.78 92.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -52.13 -28.68 18.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 110.346 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.91 -37.38 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 2.0 mtt -68.64 -35.41 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.929 -179.922 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 34.1 mtt180 62.71 52.93 2.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 27.9 mt -131.44 47.27 2.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 3.6 mm -69.24 -48.28 69.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.216 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 65.25 57.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.529 ' CG ' ' OE1' ' A' ' 26' ' ' GLU . 0.4 OUTLIER . . . . . 0 C--N 1.323 -0.576 0 O-C-N 124.573 1.17 . . . . 0.0 111.073 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 6.8 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.482 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 0.0 OUTLIER -72.94 -47.71 43.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.486 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 15.4 mp0 -77.86 -35.77 50.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -55.58 -37.61 68.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.482 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 6.5 pt20 -75.16 -35.23 61.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.463 ' N ' ' HG3' ' A' ' 19' ' ' GLN . 79.8 t -75.53 -50.46 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.477 ' HA ' ' CG2' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -51.19 -32.76 24.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mttt -64.99 -57.07 9.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.486 ' O ' ' N ' ' A' ' 26' ' ' GLU . 3.4 pp -68.37 -53.42 24.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.486 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 1.3 tt -41.96 -41.46 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.98 -44.91 94.2 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -63.91 -58.53 6.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.25 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.647 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.63 115.48 0.71 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.609 1.193 . . . . 0.0 111.038 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.647 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 83.9 m-85 -164.43 70.24 0.18 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.568 0.805 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.607 ' C ' ' O ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -19.93 -66.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.414 179.916 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -167.47 -56.48 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.417 ' O ' ' OG ' ' A' ' 34' ' ' SER . 3.5 p-80 -56.2 -24.09 39.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.455 1.097 . . . . 0.0 109.463 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -73.87 -44.32 31.37 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.391 1.057 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.488 ' CG2' HD13 ' A' ' 37' ' ' LEU . 3.2 mt -60.55 -23.54 28.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 0.748 . . . . 0.0 109.234 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -71.33 -50.86 28.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.063 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -67.97 -9.75 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.449 ' NZ ' ' OH ' ' A' ' 28' ' ' TYR . 0.1 OUTLIER -90.62 -49.62 6.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.084 . . . . 0.0 109.292 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.488 HD13 ' CG2' ' A' ' 33' ' ' ILE . 0.0 OUTLIER -120.07 44.04 2.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.329 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.466 ' N ' ' O ' ' A' ' 34' ' ' SER . 76.6 m80 59.99 152.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.533 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 mp -40.73 124.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.237 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.18 45.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.586 1.179 . . . . 0.0 110.024 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 8.2 mt -56.65 -39.28 62.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 13.1 mttt -64.78 -41.1 96.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 109.217 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.551 HG22 ' CD2' ' A' ' 47' ' ' HIS . 3.3 m -57.61 -35.32 70.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.466 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.448 ' CG2' HG23 ' A' ' 33' ' ' ILE . 69.5 t -62.38 -46.2 96.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.436 ' O ' ' HG3' ' A' ' 48' ' ' ARG . 4.1 tt0 -51.67 -36.69 47.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 110.401 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 3.3 m -82.99 -34.22 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.551 ' CD2' HG22 ' A' ' 43' ' ' THR . 7.2 m-70 -69.41 -49.23 57.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.621 1.201 . . . . 0.0 109.582 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.507 ' CD ' ' N ' ' A' ' 49' ' ' MET . 0.0 OUTLIER -54.44 -47.71 72.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 110.239 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' MET . . . . . 0.507 ' N ' ' CD ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -52.68 -40.18 62.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -63.57 -37.74 88.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.279 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.501 ' HB3' ' CD1' ' A' ' 55' ' ' LEU . 0.9 OUTLIER -67.16 -27.57 67.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.431 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 28.6 mmt -70.58 -33.86 71.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 27.2 mtt180 -81.68 -44.45 17.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.67 -59.81 4.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.501 ' CD1' ' HB3' ' A' ' 51' ' ' MET . 1.0 OUTLIER -68.93 -20.49 64.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 63.65 33.42 13.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.219 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.468 HG12 ' CB ' ' A' ' 55' ' ' LEU . 12.4 m -92.77 -146.49 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 2.3 m170 -110.76 -83.41 0.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.657 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.43 -174.59 3.21 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.104 . . . . 0.0 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.0 t -54.15 -32.74 23.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 6.0 m -66.07 -51.16 60.69 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.115 . . . . 0.0 110.389 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -62.78 -37.93 88.62 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.417 1.073 . . . . 0.0 110.269 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.475 ' CD1' HD23 ' A' ' 55' ' ' LEU . 12.0 tp -67.06 -36.73 82.66 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.574 1.171 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.486 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 3.6 mt -53.99 -44.8 71.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -65.41 -31.36 72.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -56.95 14.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 108.358 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.89 -45.66 91.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 109.221 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 88.3 mtt180 -55.8 -43.34 76.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.329 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 59.1 50.86 7.62 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER 62.49 53.02 2.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.73 -56.62 3.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.588 1.18 . . . . 0.0 110.318 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 1.6 mp 72.33 67.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.47 1.106 . . . . 0.0 109.218 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -106.09 -30.41 2.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 58.68 49.86 9.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 0.0 110.325 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 4.3 t80 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 110.991 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.57 -54.51 45.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.165 . . . . 0.0 110.32 179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.6 mp0 -60.13 -49.5 77.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.431 1.082 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ttt180 -56.89 -32.97 66.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 110.339 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -50.45 69.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.521 ' HB ' ' NE2' ' A' ' 47' ' ' HIS . 2.6 t -68.62 -48.33 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.554 ' CD1' ' CD2' ' A' ' 63' ' ' LEU . 5.6 tp -52.88 -20.64 3.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.59 -54.26 6.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.538 HD11 ' CG ' ' A' ' 28' ' ' TYR . 4.2 pp -71.13 -43.54 67.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.486 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 0.7 OUTLIER -53.44 -47.32 59.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.414 ' N ' ' CG2' ' A' ' 24' ' ' ILE . 0.2 OUTLIER -56.21 -38.22 70.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 0.0 109.323 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -89.26 25.02 2.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.524 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 78.11 128.75 0.48 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.556 1.16 . . . . 0.0 110.961 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.538 ' CG ' HD11 ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.44 79.42 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 111.007 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 72.9 p -42.74 -94.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.449 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.456 ' N ' ' OG1' ' A' ' 29' ' ' THR . 3.1 m-20 -141.62 -56.83 0.48 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.402 ' O ' ' OG ' ' A' ' 34' ' ' SER . 0.1 OUTLIER -45.57 -31.06 1.67 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.619 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.68 -41.08 13.44 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.406 HD11 ' CD1' ' A' ' 23' ' ' LEU . 2.7 mt -63.81 -24.88 36.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.544 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -73.36 -52.15 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.09 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -67.13 -18.77 65.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 110.281 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 33.4 tttp -92.74 -55.81 3.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.496 ' CD2' HG23 ' A' ' 20' ' ' VAL . 6.4 mp -98.31 31.97 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.544 ' CA ' ' O ' ' A' ' 34' ' ' SER . 17.3 m-70 60.36 141.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.433 1.083 . . . . 0.0 109.604 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.44 ' C ' ' O ' ' A' ' 38' ' ' HIS . 4.7 mp -37.19 119.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.905 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.432 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.2 OUTLIER 179.88 44.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.5 1.125 . . . . 0.0 110.048 -179.924 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 10.2 mm -52.85 -39.46 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.225 -179.89 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -63.44 -45.49 90.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.432 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 1.0 OUTLIER -52.79 -35.84 57.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 48.4 t -64.89 -38.51 82.94 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -51.13 -46.97 62.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.2 m -76.6 -46.41 26.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.335 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.521 ' NE2' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -52.23 -41.82 63.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.608 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.475 ' CG ' ' HE3' ' A' ' 52' ' ' MET . 11.1 ttm105 -58.57 -57.15 14.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.257 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -41.4 -30.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 111.0 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 27.8 m-20 -83.53 -44.06 15.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 109.389 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.445 ' N ' ' O ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -58.82 -24.73 62.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 0.0 111.029 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.551 ' HE1' ' CB ' ' A' ' 63' ' ' LEU . 24.1 mmt -80.37 -49.46 11.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -1.19 11.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -91.12 -62.24 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.491 ' CD1' HG22 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.9 -9.6 45.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.198 . . . . 0.0 109.261 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.51 ' N ' ' O ' ' A' ' 52' ' ' MET . 8.9 mt-30 69.88 61.31 0.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.236 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.491 HG22 ' CD1' ' A' ' 55' ' ' LEU . 0.0 OUTLIER -119.97 152.85 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -79.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.586 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.406 ' O ' ' HB3' ' A' ' 63' ' ' LEU . 17.9 tttt -128.1 -147.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 74.5 t -77.65 -33.88 19.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.369 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 61' ' ' THR . . . . . 0.407 ' CG2' ' H ' ' A' ' 62' ' ' GLU . 3.7 t -62.7 -57.85 9.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.602 1.189 . . . . 0.0 110.474 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.407 ' H ' ' CG2' ' A' ' 61' ' ' THR . 0.3 OUTLIER -62.78 -36.76 84.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.351 179.836 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.554 ' CD2' ' CD1' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -63.36 -44.68 94.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.486 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 7.5 mt -50.74 -41.29 56.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 69' ' ' ARG . 44.9 m-20 -67.25 -26.67 66.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 109.366 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.412 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -68.95 -34.62 75.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.555 1.159 . . . . 0.0 108.349 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -88.26 -48.6 7.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.06 -55.02 14.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.419 1.074 . . . . 0.0 110.326 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER 64.05 57.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 2.6 tpp -125.55 -71.29 0.71 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.529 1.143 . . . . 0.0 111.016 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -170.67 -67.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.91 -73.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.406 ' CD1' ' OD1' ' A' ' 65' ' ' ASN . 1.4 mp 71.77 65.74 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.14 -19.8 64.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.72 -46.79 68.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.532 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 23.5 mp0 -81.41 -23.77 37.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.157 . . . . 0.0 110.26 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.51 -33.74 74.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.47 ' HG3' ' N ' ' A' ' 20' ' ' VAL . 8.7 pt20 -77.46 -40.59 42.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.359 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.568 ' CG1' ' NE2' ' A' ' 47' ' ' HIS . 43.1 t -76.63 -52.34 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.411 179.873 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.532 ' CB ' ' O ' ' A' ' 17' ' ' GLU . 9.4 tp -50.15 -34.46 22.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.387 1.054 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.97 -56.51 18.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.396 1.06 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.48 ' CD2' HD23 ' A' ' 37' ' ' LEU . 3.8 pp -68.37 -43.59 77.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.479 ' O ' ' CD2' ' A' ' 64' ' ' LEU . 0.4 OUTLIER -49.51 -27.54 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . 0.448 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 74.3 m-20 -75.2 -46.17 35.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.25 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -61.13 -54.12 48.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.554 1.159 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.634 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 148.09 109.43 0.54 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.545 1.153 . . . . 0.0 110.968 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.634 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -164.35 69.12 0.17 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 0.751 . . . . 0.0 111.042 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.604 ' C ' ' O ' ' A' ' 28' ' ' TYR . 20.9 p -19.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.482 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -149.67 -51.04 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.218 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 66.2 t60 -59.63 -23.86 63.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 0.0 109.591 -179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -71.8 -49.61 22.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.468 HG21 ' CG2' ' A' ' 44' ' ' VAL . 5.6 mt -58.14 -31.01 40.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 109.357 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -68.91 -38.93 79.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.424 1.078 . . . . 0.0 110.015 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.45 -10.09 54.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.188 -179.884 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.78 -60.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.611 1.195 . . . . 0.0 109.309 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.615 ' O ' ' CB ' ' A' ' 38' ' ' HIS . 3.3 mt -86.83 -47.17 9.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.615 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 13.1 t60 153.31 144.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.614 1.196 . . . . 0.0 109.592 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.409 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.6 mp -39.82 107.24 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 109.212 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.447 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.1 OUTLIER -173.41 41.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.03 179.922 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 3.5 mt -48.13 -38.93 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -41.23 97.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.447 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -57.32 -44.15 83.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 110.399 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . 0.468 ' CG2' HG21 ' A' ' 33' ' ' ILE . 54.8 t -55.61 -38.0 48.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -54.82 -50.57 68.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.252 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 76.8 m -73.21 -43.12 61.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.177 . . . . 0.0 110.446 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.577 ' CE1' ' HE1' ' A' ' 51' ' ' MET . 0.0 OUTLIER -52.96 -43.2 66.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.653 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.449 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.6 tmm_? -59.11 -47.65 84.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -46.0 -37.97 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 111.035 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 73.7 m-20 -66.5 -43.57 84.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.577 ' HE1' ' CE1' ' A' ' 47' ' ' HIS . 0.9 OUTLIER -60.48 -33.15 72.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 111.012 179.939 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.495 ' CE ' HD23 ' A' ' 63' ' ' LEU . 29.8 mmt -70.74 -29.96 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.64 -24.51 25.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 110.321 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -85.47 -55.64 3.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.21 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.504 ' CD1' ' O ' ' A' ' 51' ' ' MET . 1.1 mp -75.02 -18.83 60.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 67.05 17.07 10.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.47 1.107 . . . . 0.0 110.345 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.438 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 29.5 m -75.35 -134.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.415 ' N ' ' CG2' ' A' ' 57' ' ' VAL . 0.2 OUTLIER -129.14 -70.33 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 109.564 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.84 -155.89 0.71 Allowed 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.388 1.055 . . . . 0.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.449 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 87.9 t -72.0 -31.09 39.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.244 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.3 m -64.73 -59.09 4.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.393 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -56.72 -43.16 80.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.51 ' CD2' HD12 ' A' ' 21' ' ' LEU . 3.7 tp -63.99 -43.13 96.63 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.479 ' CD2' ' O ' ' A' ' 24' ' ' ILE . 3.8 mt -48.57 -35.44 13.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.343 179.899 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -74.34 -31.21 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.472 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -57.48 -55.53 33.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 108.331 179.914 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -66.91 -51.18 58.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.378 1.048 . . . . 0.0 109.356 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . 0.461 ' HA ' ' CD1' ' A' ' 73' ' ' ILE . 0.6 OUTLIER -50.75 -21.56 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -120.23 40.32 3.49 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.32 -53.71 3.15 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.454 1.096 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.04 -76.59 0.08 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.1 . . . . 0.0 110.256 179.933 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . 0.403 ' C ' ' N ' ' A' ' 74' ' ' GLU . 0.5 OUTLIER -136.37 -51.29 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.461 ' CD1' ' HA ' ' A' ' 68' ' ' ARG . 3.0 pt 44.7 27.37 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . 0.403 ' N ' ' C ' ' A' ' 72' ' ' LEU . 1.0 OUTLIER -67.26 -57.74 6.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 110.233 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 5.8 t80 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.925 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.77 -42.1 64.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.538 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 1.9 mp0 -83.26 -31.42 26.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.338 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 35.1 mtt-85 -63.7 -42.88 97.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.279 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . 0.499 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.1 pt20 -67.1 -45.91 75.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.632 ' HB ' ' CE1' ' A' ' 47' ' ' HIS . 90.7 t -71.5 -35.65 57.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.259 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.51 HD13 ' CD2' ' A' ' 63' ' ' LEU . 16.0 tp -62.35 -61.57 2.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 62.5 tttt -44.17 -38.51 3.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.596 1.185 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.576 HD22 ' CD2' ' A' ' 28' ' ' TYR . 9.2 tt -75.57 -56.16 4.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.495 HG23 ' CD1' ' A' ' 64' ' ' LEU . 2.6 tt -51.2 -26.62 5.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.85 -60.52 2.98 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -51.92 -20.29 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.416 179.884 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.58 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 138.39 -150.91 21.27 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.919 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' CZ ' ' CE ' ' A' ' 36' ' ' LYS . 3.4 m-85 73.29 71.18 0.12 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.542 0.79 . . . . 0.0 110.995 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.423 ' C ' ' O ' ' A' ' 28' ' ' TYR . 0.1 OUTLIER -36.36 -62.46 0.45 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.423 1.077 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -155.76 -53.28 0.09 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.473 ' HA ' ' CD1' ' A' ' 41' ' ' ILE . 21.5 t60 -58.51 -19.17 35.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.538 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -81.61 -48.37 5.91 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.574 1.171 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.41 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.0 OUTLIER -60.81 -16.39 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 0.746 . . . . 0.0 109.307 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.5 OUTLIER -84.5 -44.89 13.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -83.12 -21.62 33.58 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 110.348 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.599 ' CE ' ' CZ ' ' A' ' 28' ' ' TYR . 6.7 tttm -91.07 -56.33 3.21 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.429 1.081 . . . . 0.0 109.36 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.584 ' O ' ' CG ' ' A' ' 38' ' ' HIS . 4.9 tp -80.83 -53.61 6.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.584 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER 156.69 138.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.42 1.075 . . . . 0.0 109.614 179.911 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 40.6 mm -40.73 103.81 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 109.197 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.427 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -179.35 52.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.007 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.473 ' CD1' ' HA ' ' A' ' 31' ' ' HIS . 28.9 mt -61.01 -29.94 46.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -70.54 -37.49 74.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.427 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -64.62 -35.59 81.49 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.485 1.116 . . . . 0.0 110.389 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 70.2 t -68.06 -31.52 52.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.416 1.072 . . . . 0.0 109.202 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -59.07 -55.85 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.6 m -61.68 -36.57 81.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.605 1.191 . . . . 0.0 110.431 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.673 ' CE1' ' SD ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -70.1 -42.72 72.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.534 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.457 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 16.0 ttp-105 -45.64 -42.93 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.6 mtt -67.2 -43.73 81.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 10.3 m-20 -50.52 -43.44 55.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.673 ' SD ' ' CE1' ' A' ' 47' ' ' HIS . 3.6 mtp -57.9 -49.05 78.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.6 1.188 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 33.5 mmt -67.01 -6.47 17.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 -179.896 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.46 -39.2 12.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.406 1.066 . . . . 0.0 110.322 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 26.3 mmtt -91.16 -49.83 6.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.491 ' CD1' ' HB3' ' A' ' 51' ' ' MET . 1.1 mt -69.65 -37.57 76.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.239 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . 0.443 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.2 mt-30 66.17 27.92 10.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.453 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 4.4 m -90.47 -160.34 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 59' ' ' LYS . 18.5 t-80 -108.87 105.88 15.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.518 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.429 ' O ' ' O ' ' A' ' 58' ' ' HIS . 13.6 tttt 47.69 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.486 HG13 ' CD1' ' A' ' 24' ' ' ILE . 0.9 OUTLIER -73.03 -22.01 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 7.0 m -55.97 -52.11 65.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.435 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . 0.401 ' O ' ' SG ' ' A' ' 66' ' ' CYS . 3.2 tp10 -64.17 -23.01 67.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 110.32 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.51 ' CD2' HD13 ' A' ' 21' ' ' LEU . 4.6 mt -68.02 -44.61 76.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.495 ' CD1' HG23 ' A' ' 24' ' ' ILE . 5.1 mp -57.85 -39.47 77.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -78.88 -11.57 60.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.274 -179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 62' ' ' GLU . 23.1 m -86.62 -60.18 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 108.25 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -52.82 -33.43 49.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.67 -46.74 9.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 59.93 50.22 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 110.352 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 1.5 tmt? -89.08 -68.87 0.74 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.602 1.189 . . . . 0.0 111.015 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.62 -55.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.259 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -166.51 38.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.399 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 3.4 tt -51.33 -42.74 27.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 54.01 44.05 29.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.554 ' CE1' ' CA ' ' A' ' 27' ' ' GLY . 2.2 t80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tt . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 47' ' ' HIS . 3.5 mmt180 -61.03 -55.34 33.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 110.308 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 9.6 mp0 -67.87 -10.95 57.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -88.8 -36.32 16.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.12 . . . . 0.0 110.233 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 12.4 pt20 -88.09 -39.21 14.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 110.261 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . 0.456 HG13 ' CD1' ' A' ' 33' ' ' ILE . 72.6 t -68.39 -46.16 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.505 HD12 ' CD2' ' A' ' 63' ' ' LEU . 7.5 tp -59.34 -57.67 11.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.73 -42.78 5.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.557 ' CD2' ' C ' ' A' ' 23' ' ' LEU . 1.9 tt -75.48 -56.61 4.53 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.594 1.184 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.499 HG22 ' CD2' ' A' ' 64' ' ' LEU . 1.5 tt -48.28 -28.1 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.248 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 4.0 t70 -67.76 -48.45 66.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.36 179.861 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.49 ' O ' ' CE2' ' A' ' 75' ' ' TYR . 0.6 OUTLIER -63.78 -33.59 76.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.247 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLY . . . . . 0.55 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 117.86 142.09 7.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.56 1.162 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.676 ' O ' ' C ' ' A' ' 29' ' ' THR . 0.3 OUTLIER 162.26 81.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 0.0 110.997 179.946 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' THR . . . . . 0.676 ' C ' ' O ' ' A' ' 28' ' ' TYR . 54.7 m -6.48 -100.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.528 1.143 . . . . 0.0 110.327 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.537 HD22 ' NH2' ' A' ' 48' ' ' ARG . 1.2 m120 -143.32 -48.67 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' HIS . . . . . 0.479 ' HA ' ' CD1' ' A' ' 41' ' ' ILE . 14.8 t-160 -58.79 -39.78 82.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.578 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.431 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -67.06 -58.82 7.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.489 1.118 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.515 ' HA ' ' CD1' ' A' ' 23' ' ' LEU . 2.9 tt -51.75 -22.81 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 38' ' ' HIS . 7.6 m -91.63 -47.31 7.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 1.162 . . . . 0.0 110.043 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -67.0 -15.68 63.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.276 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.488 ' CD ' ' CD1' ' A' ' 23' ' ' LEU . 0.2 OUTLIER -90.45 -55.47 3.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.892 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.48 ' CD2' HD12 ' A' ' 23' ' ' LEU . 6.4 mt -71.94 -52.4 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 34' ' ' SER . 19.4 t60 170.18 125.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.57 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.3 mt -40.49 111.65 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 173.23 51.32 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 110.033 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' ILE . . . . . 0.479 ' CD1' ' HA ' ' A' ' 31' ' ' HIS . 11.4 mt -46.26 -34.41 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -44.54 90.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' THR . . . . . 0.553 HG22 ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -57.95 -41.82 83.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.416 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.4 t -52.78 -44.51 47.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.221 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLU . . . . . 0.416 ' HA ' ' NE ' ' A' ' 48' ' ' ARG . 1.0 OUTLIER -52.86 -48.99 66.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 1.069 . . . . 0.0 110.255 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 43.5 m -61.6 -36.99 82.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' HIS . . . . . 0.56 ' CD2' ' HB3' ' A' ' 16' ' ' ARG . 57.1 m170 -62.53 -37.01 84.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.635 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' ARG . . . . . 0.537 ' NH2' HD22 ' A' ' 30' ' ' ASN . 13.1 mtt180 -55.28 -53.58 54.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.092 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 3.3 mtm -52.96 -34.43 55.68 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.407 1.067 . . . . 0.0 111.042 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.8 m120 -72.95 -50.34 24.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' MET . . . . . 0.502 ' O ' ' CD1' ' A' ' 55' ' ' LEU . 4.1 mtp -59.42 -47.8 84.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 111.075 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' MET . . . . . 0.502 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 36.9 mmt -64.1 -23.2 67.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.908 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.1 mtp180 -84.2 -48.42 9.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.15 . . . . 0.0 110.244 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -66.54 -56.7 9.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.363 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.502 ' CD1' ' O ' ' A' ' 51' ' ' MET . 0.8 OUTLIER -66.32 -28.79 68.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.358 179.934 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 67.0 18.2 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' VAL . . . . . 0.502 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 6.9 m -76.15 -150.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.23 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' HIS . . . . . 0.406 ' O ' ' SD ' ' A' ' 52' ' ' MET . 3.8 m170 -98.51 -89.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.537 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.4 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -120.38 -162.83 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . 0.461 ' CG2' ' HD3' ' A' ' 48' ' ' ARG . 3.0 t -65.83 -33.79 65.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.459 1.1 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 28.2 m -62.92 -57.64 10.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 110.426 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -35.19 62.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 63' ' ' LEU . . . . . 0.505 ' CD2' HD12 ' A' ' 21' ' ' LEU . 16.8 tp -65.03 -37.8 88.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.499 ' CD2' HG22 ' A' ' 24' ' ' ILE . 2.8 mt -54.55 -44.18 72.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 65' ' ' ASN . . . . . 0.454 ' O ' ' N ' ' A' ' 69' ' ' ARG . 6.3 m-20 -68.03 -24.29 65.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.422 1.076 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -71.01 -54.6 10.63 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -60.75 -56.6 19.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.261 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.5 mmt-85 -63.75 -34.36 77.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 110.302 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 69' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER 74.06 49.99 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 70' ' ' MET . . . . . 0.498 ' O ' ' CG ' ' A' ' 71' ' ' ARG . 0.0 OUTLIER 81.09 72.69 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 179.933 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 71' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 70' ' ' MET . 0.4 OUTLIER 164.38 58.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.325 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -155.74 47.28 0.49 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.491 ' CG2' ' O ' ' A' ' 73' ' ' ILE . 3.3 tp -134.97 41.37 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -179.22 38.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.302 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 75' ' ' TYR . . . . . 0.49 ' CE2' ' O ' ' A' ' 26' ' ' GLU . 1.2 t80 . . . . . 0 C--N 1.326 -0.415 0 O-C-N 124.505 1.128 . . . . 0.0 111.001 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.408 HD13 ' HA ' ' A' ' 15' ' ' LEU . 4.5 mm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.535 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.7 ttm180 -76.64 -39.61 51.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -79.17 -7.53 58.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -90.28 -37.39 14.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.492 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 4.5 pt20 -68.53 -46.11 70.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 110.339 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.921 HG11 ' CE1' ' A' ' 47' ' ' HIS . 12.7 t -67.15 -55.3 18.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.899 HD13 HD21 ' A' ' 63' ' ' LEU . 9.7 tp -54.83 -18.74 5.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -79.13 -52.71 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.5 pp -71.95 -36.3 69.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.255 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.821 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -59.84 -44.56 94.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.215 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.487 ' HA ' HD12 ' A' ' 64' ' ' LEU . 4.9 t0 -56.43 -40.68 75.16 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -86.3 16.13 4.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.619 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 89.0 125.74 2.63 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.508 1.13 . . . . 0.0 110.963 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.619 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.4 OUTLIER 166.18 78.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.447 0.734 . . . . 0.0 111.043 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.7 m -45.46 -96.43 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.564 1.165 . . . . 0.0 110.443 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -141.74 -49.3 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -50.0 -40.65 45.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.591 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -72.41 -40.21 55.24 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.493 1.121 . . . . 0.0 110.942 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.76 ' CG2' HD22 ' A' ' 37' ' ' LEU . 10.6 mt -63.79 -38.81 83.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.503 0.767 . . . . 0.0 109.24 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.463 ' O ' ' C ' ' A' ' 38' ' ' HIS . 8.3 p -67.94 -28.14 67.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -84.68 -24.03 29.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.271 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 1.2 ttmt -91.28 -55.28 3.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.774 HD21 HG22 ' A' ' 20' ' ' VAL . 1.5 mp -75.56 -55.44 5.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.569 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.4 m170 157.64 147.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.581 1.176 . . . . 0.0 109.587 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pt -52.68 92.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -166.34 49.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.53 -25.23 4.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.79 -53.54 11.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -50.16 -37.6 35.39 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.095 . . . . 0.0 110.386 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.499 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.1 t -65.35 -42.42 93.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -48.08 -38.64 18.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.358 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 6.2 m -72.62 -35.38 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 110.37 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.921 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -74.14 -44.84 52.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.617 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 60' ' ' VAL . 20.3 mtp-105 -49.68 -43.66 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 110.275 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.4 mtt -62.63 -47.09 85.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.418 1.074 . . . . 0.0 111.024 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -66.12 -42.45 89.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.735 ' HG2' HD11 ' A' ' 63' ' ' LEU . 0.7 OUTLIER -52.52 -41.89 63.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.16 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 52' ' ' MET . . . . . 1.004 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.85 -38.22 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.977 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -74.2 -2.29 24.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.274 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -57.11 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.519 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.52 -19.39 23.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 56' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 52' ' ' MET . 1.7 mt-30 74.84 84.42 0.1 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 110.205 179.9 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.642 HG12 ' N ' ' A' ' 58' ' ' HIS . 97.8 t -128.34 -108.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.642 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER -159.78 -75.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.543 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.421 ' C ' ' SD ' ' A' ' 52' ' ' MET . 14.5 ttmt -123.94 168.95 12.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.554 HG21 ' HG2' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -54.5 -36.86 36.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.515 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 51.9 m -63.72 -55.37 23.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.375 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 13.6 mm-40 -62.19 -45.86 91.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 1.004 HD13 ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -64.78 -34.54 78.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.588 1.18 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.821 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.0 OUTLIER -53.35 -42.6 66.95 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.563 1.165 . . . . 0.0 109.246 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -68.77 -31.65 70.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.89 -53.03 61.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 108.302 -179.909 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -64.09 -36.28 83.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.1 ttt180 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.775 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -65.78 -41.97 91.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.262 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.475 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 19.6 mp0 -87.41 -30.48 20.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.249 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.62 -30.52 69.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.428 1.08 . . . . 0.0 110.273 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.422 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.0 pt20 -86.54 -42.32 13.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.4 t -69.78 -34.87 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.939 HD13 HD21 ' A' ' 63' ' ' LEU . 2.9 tp -63.47 -59.66 4.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.09 -35.67 5.14 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.622 1.201 . . . . 0.0 109.224 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 37' ' ' LEU . 8.0 tt -77.96 -56.15 4.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.585 1.178 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.571 HG22 HD12 ' A' ' 21' ' ' LEU . 1.9 tt -50.54 -30.35 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.574 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 44.1 t0 -64.29 -55.78 19.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -58.21 -27.17 63.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.213 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.433 ' O ' ' HB2' ' A' ' 28' ' ' TYR . . . 145.56 -141.66 9.98 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.556 1.16 . . . . 0.0 110.951 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.574 ' CE2' ' HE3' ' A' ' 36' ' ' LYS . 45.3 m-85 62.66 67.6 0.7 Allowed 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.469 0.746 . . . . 0.0 111.041 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.445 ' C ' ' O ' ' A' ' 28' ' ' TYR . 82.3 m -34.86 -73.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -138.62 -61.72 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.684 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -59.05 -21.87 59.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.7 179.881 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -70.13 -44.33 60.91 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 110.961 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.558 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.6 mt -67.56 -21.87 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 0.767 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -77.0 -43.99 32.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.413 1.07 . . . . 0.0 110.003 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -84.9 -25.5 27.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.574 ' HE3' ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.64 -55.1 3.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 23' ' ' LEU . 4.5 tp -80.57 -51.87 8.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.28 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.635 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 20.4 t60 151.77 136.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.61 1.194 . . . . 0.0 109.606 179.9 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 34' ' ' SER . 12.0 mt -38.93 103.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.16 49.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.072 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.684 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.2 mt -57.25 -28.42 30.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.392 1.057 . . . . 0.0 109.227 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -72.0 -36.81 69.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -65.3 -43.39 91.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.416 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.415 HG21 ' HB ' ' A' ' 33' ' ' ILE . 54.6 t -58.94 -37.36 66.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -56.01 -49.06 74.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 26.8 m -65.35 -40.87 94.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 110.439 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 41.3 m170 -61.56 -35.14 76.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.597 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.696 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -57.76 -54.91 41.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.6 mtm -52.38 -31.91 36.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -74.23 -43.43 57.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.912 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.6 mtp -65.53 -45.28 84.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.963 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.526 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 31.6 mmt -67.86 -20.5 65.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.589 1.18 . . . . 0.0 110.959 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -82.66 -44.0 16.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 44.0 mmtt -75.47 -54.05 7.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.912 HD12 ' O ' ' A' ' 51' ' ' MET . 1.0 OUTLIER -66.22 -25.52 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.236 -179.909 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 59.64 27.12 16.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.526 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 3.7 m -86.7 -163.08 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.237 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.411 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.7 OUTLIER -80.44 -77.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.645 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.4 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -143.15 -155.51 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.747 ' O ' HD13 ' A' ' 64' ' ' LEU . 23.7 t -64.64 -29.22 46.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.518 HG23 ' N ' ' A' ' 62' ' ' GLU . 5.5 t -68.09 -54.44 18.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 110.334 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.518 ' N ' HG23 ' A' ' 61' ' ' THR . 12.7 tp10 -54.95 -46.14 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.939 HD21 HD13 ' A' ' 21' ' ' LEU . 23.3 tp -62.79 -40.72 98.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 109.323 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.747 HD13 ' O ' ' A' ' 60' ' ' VAL . 1.6 mp -50.24 -34.25 22.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.7 t30 -78.41 -28.0 46.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 66' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 63' ' ' LEU . 1.0 OUTLIER -65.0 -62.21 1.69 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.478 1.112 . . . . 0.0 108.389 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.574 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -51.93 -39.53 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.327 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.0 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.743 ' O ' HG23 ' A' ' 20' ' ' VAL . 30.5 mtp85 -64.93 -43.92 91.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 21' ' ' LEU . 19.6 mp0 -84.51 -8.38 58.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -90.59 -39.1 12.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.343 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -70.75 -41.59 71.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.342 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.954 HG11 ' CE1' ' A' ' 47' ' ' HIS . 20.1 t -69.15 -57.51 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.95 HD13 HD21 ' A' ' 63' ' ' LEU . 6.5 tp -54.16 -19.86 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.32 -52.31 9.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.796 HD22 ' HG2' ' A' ' 36' ' ' LYS . 4.5 pp -73.19 -33.59 65.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.875 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -66.19 -38.9 82.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.427 1.079 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.474 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.0 OUTLIER -59.33 -42.79 92.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.319 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -85.4 13.18 6.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.537 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 91.95 127.8 4.18 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.455 1.097 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.537 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.2 OUTLIER 166.93 79.11 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 0.76 . . . . 0.0 110.981 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 28' ' ' TYR . 22.0 m -41.73 -93.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.391 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -144.7 -48.64 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.623 ' HA ' HD11 ' A' ' 41' ' ' ILE . 4.9 p80 -49.26 -33.97 14.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 109.615 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -79.67 -42.32 11.59 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.626 HD13 HG13 ' A' ' 20' ' ' VAL . 3.4 mt -57.45 -31.33 38.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.386 0.698 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.457 ' O ' ' C ' ' A' ' 38' ' ' HIS . 56.5 p -71.57 -49.82 36.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.608 1.192 . . . . 0.0 110.013 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -75.77 -12.63 60.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.318 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.796 ' HG2' HD22 ' A' ' 23' ' ' LEU . 7.0 tttp -91.01 -58.88 2.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.743 HD11 HG22 ' A' ' 20' ' ' VAL . 20.3 mt -82.1 -51.12 8.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.187 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.552 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.2 m80 158.82 143.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.587 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 60.7 mt -44.15 105.56 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.436 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.6 58.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 109.976 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.623 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -61.44 -25.05 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mmtp -72.75 -54.48 8.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.436 HG22 ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -49.96 -33.08 16.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.46 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.1 t -66.55 -44.78 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -46.96 -41.51 16.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 16.7 m -68.47 -42.63 78.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 0.0 110.375 -179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.954 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -63.57 -46.78 84.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.636 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.478 ' HE ' HG23 ' A' ' 60' ' ' VAL . 60.1 mtp180 -47.45 -44.74 25.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.2 tpp -60.15 -38.89 84.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -76.41 -43.75 39.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.918 ' HG2' HD11 ' A' ' 63' ' ' LEU . 3.9 ttp -54.82 -43.96 73.43 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.901 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -74.43 -33.55 62.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.041 179.886 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.53 -3.35 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -55.58 3.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.585 1.178 . . . . 0.0 109.428 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.705 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.69 -13.85 33.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.894 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 68.78 79.72 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.705 ' CG2' HD12 ' A' ' 55' ' ' LEU . 87.7 t -121.4 -109.07 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.624 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -158.94 -77.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.604 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.411 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.4 OUTLIER -126.74 172.06 10.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.621 1.201 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.478 HG23 ' HE ' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -53.29 -44.98 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.365 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 33.3 p -58.34 -50.76 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -65.78 -50.91 63.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 110.252 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.95 HD21 HD13 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -59.53 -33.02 70.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.359 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.875 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.7 tp -58.13 -42.13 85.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 80.9 m-20 -67.98 -25.49 65.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -48.67 80.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 108.329 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.474 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -62.47 -44.59 96.02 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.343 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.213 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.425 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.858 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -67.75 -49.21 63.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.23 -179.936 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.51 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 27.6 mp0 -86.74 -24.5 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.425 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 10.9 mtt-85 -65.46 -32.82 74.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.359 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -86.3 -38.41 17.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 16' ' ' ARG . 26.6 t -73.43 -39.53 54.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.595 1.184 . . . . 0.0 109.376 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.725 HD13 HD21 ' A' ' 63' ' ' LEU . 7.8 tp -60.87 -60.84 3.15 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 42.0 mttt -46.46 -37.24 7.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 37' ' ' LEU . 6.4 tt -75.66 -56.41 4.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.421 1.076 . . . . 0.0 109.258 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.536 HD13 ' CG1' ' A' ' 60' ' ' VAL . 1.1 tt -51.21 -25.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -69.52 -47.73 62.81 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -52.78 -42.06 64.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.467 1.104 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.615 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 135.16 92.82 0.41 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.442 1.089 . . . . 0.0 110.984 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.615 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 95.5 m-85 -164.11 70.03 0.19 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 0.774 . . . . 0.0 110.998 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.525 ' C ' ' O ' ' A' ' 28' ' ' TYR . 2.3 m -28.65 -79.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.328 -179.886 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m-20 -140.91 -56.29 0.5 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.613 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.3 t-80 -58.68 -17.96 26.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -76.44 -47.84 9.99 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.922 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.687 HG23 HD22 ' A' ' 37' ' ' LEU . 1.5 mt -67.52 -13.07 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.612 0.831 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.474 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -85.04 -47.04 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.405 1.066 . . . . 0.0 109.978 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -83.98 -23.81 30.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.601 1.188 . . . . 0.0 110.387 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.521 ' HE3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.82 -56.28 3.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.147 . . . . 0.0 109.319 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 23' ' ' LEU . 3.0 tp -79.29 -53.67 6.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.595 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 2.1 m170 156.04 135.46 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 109.575 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 34' ' ' SER . 1.1 pp -37.54 98.39 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -173.24 51.69 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.561 1.163 . . . . 0.0 110.033 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.613 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.7 mt -56.5 -28.4 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.237 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.16 -46.48 42.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.405 ' CB ' ' OG ' ' A' ' 40' ' ' SER . 3.1 m -50.93 -40.57 57.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.411 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.453 HG21 ' HB ' ' A' ' 33' ' ' ILE . 37.4 t -64.0 -43.3 97.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -44.72 -43.59 8.56 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.582 1.176 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.9 m -70.12 -34.59 73.28 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.48 1.112 . . . . 0.0 110.376 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.402 ' O ' ' SD ' ' A' ' 51' ' ' MET . 55.2 m170 -72.59 -32.52 66.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.559 -179.913 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.787 ' HD2' HG21 ' A' ' 60' ' ' VAL . 40.2 mtm180 -57.39 -53.27 60.07 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.507 1.129 . . . . 0.0 110.367 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -34.55 73.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.397 1.061 . . . . 0.0 111.013 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -64.94 -48.06 75.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.404 1.065 . . . . 0.0 109.269 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.886 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.9 mtp -59.08 -45.53 90.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.641 ' SD ' HG23 ' A' ' 57' ' ' VAL . 34.7 mmt -66.28 -16.53 64.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.417 1.073 . . . . 0.0 111.042 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.85 -44.45 9.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mmtp -71.89 -55.95 6.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.886 HD12 ' O ' ' A' ' 51' ' ' MET . 1.2 mp -69.81 -20.66 63.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.228 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 55.42 34.94 24.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.641 HG23 ' SD ' ' A' ' 52' ' ' MET . 17.1 m -93.12 -159.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -85.08 -86.09 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.56 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.415 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -126.81 -171.95 2.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.357 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.787 HG21 ' HD2' ' A' ' 48' ' ' ARG . 21.4 t -62.12 -38.81 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.3 m -56.74 -56.59 19.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.12 -30.23 66.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.409 1.068 . . . . 0.0 110.336 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.725 HD21 HD13 ' A' ' 21' ' ' LEU . 15.3 tp -71.59 -44.75 63.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.642 ' CD1' HG12 ' A' ' 60' ' ' VAL . 7.2 mp -48.83 -37.58 19.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -72.98 -31.66 64.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.464 1.102 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 66' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -57.99 -55.47 34.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.348 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -57.4 -37.82 73.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 34.4 ttt85 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 -179.958 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.686 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -64.08 -51.24 64.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mp0 -60.78 -50.17 74.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.32 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -62.4 -31.83 72.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.317 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -72.21 -56.06 6.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.686 HG23 ' O ' ' A' ' 16' ' ' ARG . 17.7 t -65.86 -39.67 85.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.874 HD22 HD11 ' A' ' 55' ' ' LEU . 25.3 tp -58.62 -33.98 70.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.401 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -61.52 -49.96 74.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.756 HD12 ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -72.33 -51.7 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.37 1.044 . . . . 0.0 109.37 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.714 HG12 HG13 ' A' ' 60' ' ' VAL . 1.4 tt -49.82 -32.76 7.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.414 0 O-C-N 124.492 1.12 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.413 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 35.1 t0 -64.82 -45.77 84.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.38 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.45 ' O ' ' NH2' ' A' ' 68' ' ' ARG . 0.5 OUTLIER -59.82 -55.71 30.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.254 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.609 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 142.21 121.56 1.69 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.555 1.159 . . . . 0.0 111.013 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.756 ' CE2' HD12 ' A' ' 23' ' ' LEU . 82.7 m-85 -160.08 -40.31 0.05 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.807 . . . . 0.0 110.94 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.5 OUTLIER 83.61 -54.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.538 ' OD1' HG23 ' A' ' 41' ' ' ILE . 1.9 m-20 175.08 -53.95 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.768 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -53.91 -47.05 71.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.659 1.225 . . . . 0.0 109.644 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -58.14 -49.45 75.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.485 1.116 . . . . 0.0 111.032 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.753 HG12 HD21 ' A' ' 23' ' ' LEU . 26.8 mt -52.49 -33.73 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.537 0.787 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.497 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.0 OUTLIER -72.98 -22.38 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.029 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -88.76 -29.68 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 23' ' ' LEU . 7.4 tttm -91.65 -52.87 4.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.253 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.555 ' CD1' ' NZ ' ' A' ' 36' ' ' LYS . 1.0 OUTLIER -83.76 -9.94 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.923 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.526 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 3.7 t-80 89.5 155.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.646 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.727 ' O ' HD12 ' A' ' 39' ' ' ILE . 2.0 pp -37.88 104.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.459 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER -176.92 46.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 109.94 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.768 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.7 mt -65.26 -36.11 76.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -60.51 -41.38 94.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.459 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.87 -39.32 88.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.411 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.434 HG22 HG21 ' A' ' 33' ' ' ILE . 55.1 t -55.02 -40.75 55.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.598 1.186 . . . . 0.0 109.361 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -56.9 -51.27 69.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 8.4 m -60.22 -30.89 69.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.477 ' ND1' HG21 ' A' ' 20' ' ' VAL . 67.2 m170 -71.8 -38.68 70.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.658 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.794 HH22 HD23 ' A' ' 63' ' ' LEU . 0.3 OUTLIER -50.87 -47.36 60.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 110.348 179.891 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.9 mtt -62.89 -41.2 99.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.048 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 74.4 m-20 -65.84 -42.49 90.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.512 ' HE2' ' CD2' ' A' ' 63' ' ' LEU . 3.7 mtp -61.79 -56.22 21.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 111.004 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.779 ' CE ' HD22 ' A' ' 63' ' ' LEU . 34.2 mmt -61.05 -13.58 17.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 111.027 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -74.08 -48.12 31.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.8 mmmp? -90.27 -45.82 8.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.874 HD11 HD22 ' A' ' 21' ' ' LEU . 1.5 mt -63.29 -59.79 4.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 13.1 mt-30 83.52 39.25 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.28 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.746 HG12 ' HB3' ' A' ' 62' ' ' GLU . 1.6 t -92.7 -141.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.441 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER -116.2 -71.93 0.72 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.449 ' O ' ' CB ' ' A' ' 63' ' ' LEU . 6.7 tttp -145.75 -151.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.771 ' O ' HD22 ' A' ' 64' ' ' LEU . 40.4 t -71.34 -36.75 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 15.1 m -65.05 -58.1 6.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.412 1.07 . . . . 0.0 110.399 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.746 ' HB3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -61.33 -47.44 85.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.255 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.794 HD23 HH22 ' A' ' 48' ' ' ARG . 20.3 tp -55.84 -36.98 68.11 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.771 HD22 ' O ' ' A' ' 60' ' ' VAL . 0.0 OUTLIER -60.16 -36.78 78.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.9 t30 -75.57 -14.79 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 109.268 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.74 -57.23 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.215 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.413 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -65.95 -52.26 51.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 0.0 109.267 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.45 ' NH2' ' O ' ' A' ' 26' ' ' GLU . 16.4 tpp180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.89 -39.58 15.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 110.245 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.52 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 5.0 mp0 -81.21 -22.66 38.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.265 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.02 -50.55 14.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.27 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 6.1 pt20 -56.63 -47.71 79.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.948 HG22 HD21 ' A' ' 37' ' ' LEU . 85.3 t -68.28 -51.51 47.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.245 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.685 ' HA ' HG22 ' A' ' 24' ' ' ILE . 11.9 tp -55.91 -21.25 19.38 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 32.5 tttt -74.46 -51.02 16.03 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.618 1.199 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.764 HD13 HG12 ' A' ' 33' ' ' ILE . 3.9 pp -74.57 -32.3 62.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.737 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.6 OUTLIER -73.4 -34.2 42.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.544 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 1.2 t0 -58.18 -46.03 86.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.26 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -93.77 28.71 2.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 110.313 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 60.84 163.16 0.17 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.564 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 176.34 -44.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 0.772 . . . . 0.0 110.976 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.514 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.92 137.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 110.416 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -41.95 -36.29 1.06 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.434 1.084 . . . . 0.0 109.341 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.99 -50.05 74.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -71.29 -49.88 24.27 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.574 1.171 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.764 HG12 HD13 ' A' ' 23' ' ' LEU . 10.6 mt -47.88 -33.13 3.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.491 0.76 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.484 ' O ' ' C ' ' A' ' 38' ' ' HIS . 6.2 p -69.38 -45.25 69.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -65.08 -24.05 67.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.597 1.186 . . . . 0.0 110.336 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.535 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 5.5 tttt -91.77 -53.38 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.948 HD21 HG22 ' A' ' 20' ' ' VAL . 5.9 mp -90.3 24.9 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.484 ' C ' ' O ' ' A' ' 34' ' ' SER . 1.7 m80 60.47 145.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.52 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.429 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.1 mp -37.5 102.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.02 43.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.975 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.6 mt -51.48 -32.9 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -44.81 69.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.375 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.3 m -52.75 -41.02 63.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.416 HG21 ' CG2' ' A' ' 33' ' ' ILE . 2.3 t -59.47 -46.8 92.51 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -45.54 -42.9 11.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.573 1.171 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 2.5 m -71.46 -39.93 70.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 2.0 m80 -66.19 -33.5 75.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.631 1.207 . . . . 0.0 109.71 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.829 ' NE ' HG21 ' A' ' 60' ' ' VAL . 55.6 mtt180 -57.93 -53.79 54.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.361 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 13.8 ttm -55.58 -33.59 64.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.578 1.174 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 20.1 m120 -68.92 -47.11 66.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.53 ' HB2' ' HE3' ' A' ' 52' ' ' MET . 6.9 mtp -56.64 -48.26 77.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.909 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.53 ' HE3' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -58.75 -51.87 68.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 111.015 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.43 21.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.21 -57.19 2.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.801 ' CD1' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -89.71 -28.85 19.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 56' ' ' GLN . . . . . 0.512 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.2 mt-30 87.06 58.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.409 1.068 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.739 HG22 ' H ' ' A' ' 58' ' ' HIS . 2.4 p -112.81 -169.22 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.414 1.071 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.739 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.3 t60 -85.48 -77.87 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.562 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.58 -149.45 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.829 HG21 ' NE ' ' A' ' 48' ' ' ARG . 84.5 t -83.46 -26.17 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.5 p -64.65 -62.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.97 -20.63 17.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.349 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.801 HD13 ' CD1' ' A' ' 55' ' ' LEU . 1.6 tp -76.74 -43.73 36.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 109.297 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.518 HD13 ' O ' ' A' ' 60' ' ' VAL . 0.1 OUTLIER -52.8 -35.66 57.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 30.8 t30 -80.43 -24.51 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 66' ' ' CYS . . . . . 0.461 ' HB2' HD12 ' A' ' 63' ' ' LEU . 12.6 m -68.3 -36.02 78.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 108.3 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.544 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -88.13 -49.94 6.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 1.062 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 2.3 mm? . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.589 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.9 OUTLIER -67.73 -46.97 70.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.949 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 20.8 mp0 -81.3 -24.0 37.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 3.4 mtt180 -65.09 -36.63 84.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.487 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 0.2 OUTLIER -75.97 -45.09 36.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.603 1.189 . . . . 0.0 110.348 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.703 HG22 ' CD2' ' A' ' 37' ' ' LEU . 17.3 t -70.28 -47.17 68.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.63 HD13 HD21 ' A' ' 63' ' ' LEU . 5.5 tp -56.75 -28.4 61.08 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -66.39 -53.61 33.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 1.035 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.2 pp -70.87 -49.78 42.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 1.035 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.7 tt -47.13 -28.89 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 0.0 109.266 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 65.0 t0 -72.88 -42.05 64.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' LEU . 7.5 tt0 -62.86 -57.75 9.77 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.565 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 147.75 118.78 1.05 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.584 1.177 . . . . 0.0 110.986 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.576 ' CE2' ' HB2' ' A' ' 23' ' ' LEU . 86.4 m-85 -165.2 -45.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 0.745 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 77.35 -77.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.143 . . . . 0.0 110.385 -179.903 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.408 ' HB3' HD13 ' A' ' 41' ' ' ILE . 19.1 m120 -152.46 -60.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 7.4 p80 -53.5 -29.47 36.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.586 1.179 . . . . 0.0 109.651 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -83.13 -39.87 9.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 0.0 111.088 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.872 HD11 HG13 ' A' ' 24' ' ' ILE . 5.5 mt -71.35 -10.45 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 109.358 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.533 ' O ' ' C ' ' A' ' 38' ' ' HIS . 54.7 p -87.3 -52.77 5.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -68.42 -20.88 64.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.277 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.495 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 37.3 tttm -92.45 -54.79 3.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.82 HD13 ' CD2' ' A' ' 23' ' ' LEU . 2.1 mp -94.93 28.48 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.351 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.533 ' C ' ' O ' ' A' ' 34' ' ' SER . 0.0 OUTLIER 59.7 149.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.102 . . . . 0.0 109.636 -179.909 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -37.91 117.98 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.539 1.149 . . . . 0.0 109.372 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 177.06 44.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.981 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.408 HD13 ' HB3' ' A' ' 30' ' ' ASN . 5.7 mt -59.82 -43.42 91.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.3 ttmt -62.95 -40.5 97.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 m -56.1 -39.22 71.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.628 1.205 . . . . 0.0 110.441 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.712 HG13 ' CE1' ' A' ' 47' ' ' HIS . 89.3 t -65.81 -31.45 53.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 0.0 109.392 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -57.42 -49.23 76.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.293 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 65.8 m -68.4 -49.62 58.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.432 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.712 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -58.62 -42.88 89.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 0.0 109.594 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.465 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.2 ttp180 -49.7 -45.6 49.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.359 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 49' ' ' MET . . . . . 0.416 ' HA ' HH21 ' A' ' 48' ' ' ARG . 1.3 ttt -60.25 -40.16 89.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 111.087 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 43.7 t-20 -56.09 -49.4 73.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.858 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.3 mpp? -58.8 -38.23 78.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.511 ' HE1' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -69.32 -14.92 63.2 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.28 -28.37 17.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.91 -54.43 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.416 1.072 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.858 HD12 ' O ' ' A' ' 51' ' ' MET . 2.6 mp -72.58 -23.65 60.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.372 1.045 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 65.07 19.15 11.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.231 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.569 HG13 ' CB ' ' A' ' 55' ' ' LEU . 6.8 m -71.03 -154.95 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.352 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.463 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.6 OUTLIER -106.46 -58.89 1.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.493 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -155.57 -154.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.465 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 64.2 t -68.47 -35.82 72.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 73.4 p -59.13 -55.61 32.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.45 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.5 tm-20 -66.99 -34.25 77.35 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.531 1.145 . . . . 0.0 110.249 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.668 ' CD1' HD22 ' A' ' 55' ' ' LEU . 42.0 tp -62.26 -45.13 94.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.603 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -54.64 -43.26 72.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -66.62 -20.78 66.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.262 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -80.88 -56.97 3.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.593 1.183 . . . . 0.0 108.357 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -66.46 -29.17 69.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.143 . . . . 0.0 109.232 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 68' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 64' ' ' LEU . 4.2 tpm_? . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 110.259 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.953 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -70.88 -48.32 54.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 110.373 179.912 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.441 ' HB3' ' SD ' ' A' ' 51' ' ' MET . 29.5 mp0 -78.07 -20.21 52.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 23.3 mtt180 -71.87 -46.63 57.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -66.54 -38.68 87.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 0.0 110.33 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.953 HG23 ' O ' ' A' ' 16' ' ' ARG . 28.1 t -64.45 -36.83 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.691 HD13 HD21 ' A' ' 63' ' ' LEU . 6.6 tp -69.96 -30.61 68.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -60.58 -56.75 17.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.199 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.691 HD11 HD13 ' A' ' 33' ' ' ILE . 3.9 pp -62.39 -40.83 97.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.258 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.622 ' O ' HD23 ' A' ' 64' ' ' LEU . 0.1 OUTLIER -57.93 -46.51 87.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.747 ' HB2' ' HB1' ' A' ' 67' ' ' ALA . 20.5 t70 -50.76 -38.31 47.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -94.85 27.74 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.528 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 71.54 134.75 0.14 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.554 1.158 . . . . 0.0 111.09 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.597 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 171.01 78.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.968 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.435 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 82.5 p -36.66 -91.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.374 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.488 ' CG ' HG23 ' A' ' 41' ' ' ILE . 1.4 t-20 -148.96 -49.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.715 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.8 OUTLIER -48.33 -34.28 10.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.532 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.412 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -75.1 -51.63 7.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.691 HD13 HD11 ' A' ' 23' ' ' LEU . 1.7 mt -47.78 -26.76 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.52 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.2 p -75.35 -49.98 17.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 110.039 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -19.79 65.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.286 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.424 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 30.6 tttt -92.15 -55.41 3.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.866 ' CD2' HG22 ' A' ' 20' ' ' VAL . 4.5 mp -96.15 30.31 2.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.626 1.204 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.52 ' CA ' ' O ' ' A' ' 34' ' ' SER . 1.1 t-160 59.1 151.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.605 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.509 ' O ' HG23 ' A' ' 39' ' ' ILE . 5.1 tp -37.69 105.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.412 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.18 41.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 110.06 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.715 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -57.53 -36.35 53.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -63.08 -43.1 99.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.408 HG22 ' CD2' ' A' ' 47' ' ' HIS . 12.1 m -57.27 -39.46 75.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.533 HG13 ' NE ' ' A' ' 48' ' ' ARG . 75.9 t -57.9 -42.02 81.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -53.44 -46.49 69.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.283 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.0 m -72.81 -43.55 62.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.623 1.202 . . . . 0.0 110.399 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.497 ' HB2' HH21 ' A' ' 48' ' ' ARG . 2.1 m-70 -61.51 -33.99 74.75 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.576 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.841 ' NH2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -60.7 -56.74 17.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.578 1.174 . . . . 0.0 110.325 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -47.57 -34.09 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 111.03 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -67.69 -43.94 78.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.209 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.728 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.7 tpp -67.37 -54.77 17.63 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 111.012 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.834 ' HA ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -49.39 -34.96 17.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.982 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.84 -19.31 30.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.576 1.173 . . . . 0.0 110.357 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.13 -52.2 9.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.765 HD13 HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.55 -8.37 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 109.319 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 91.8 mt-30 66.97 19.29 10.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 110.246 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.838 HG11 ' HB2' ' A' ' 63' ' ' LEU . 1.6 p -66.02 -151.71 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.274 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.772 ' N ' HG13 ' A' ' 57' ' ' VAL . 5.1 t-80 -114.97 -61.91 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.626 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -145.59 -149.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.469 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.6 t -80.27 -32.29 13.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 11.1 m -62.52 -63.09 1.33 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 0.0 110.35 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.717 ' HB3' HG22 ' A' ' 57' ' ' VAL . 1.0 OUTLIER -59.84 -29.77 68.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.838 ' HB2' HG11 ' A' ' 57' ' ' VAL . 23.2 tp -74.99 -36.04 62.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.386 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 24' ' ' ILE . 2.1 mt -54.37 -39.71 67.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -73.19 -31.41 64.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 109.222 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -58.08 -58.45 8.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 108.246 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.747 ' HB1' ' HB2' ' A' ' 25' ' ' ASP . . . -57.42 -35.42 70.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.2 mpp_? . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.206 -179.878 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.811 ' N ' HD23 ' A' ' 15' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.629 ' O ' HG23 ' A' ' 20' ' ' VAL . 3.6 mpt_? -56.85 -49.16 76.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.51 ' CG ' ' SD ' ' A' ' 51' ' ' MET . 24.2 mp0 -75.2 -36.13 61.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.07 . . . . 0.0 110.252 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -55.74 -43.72 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.416 1.072 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 2.4 pt20 -68.13 -34.34 76.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 1.012 HG22 HD21 ' A' ' 37' ' ' LEU . 58.3 t -76.58 -47.5 29.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 63' ' ' LEU . 0.4 OUTLIER -54.45 -23.1 14.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.9 tttt -74.81 -54.24 7.67 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 109.394 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 3.6 pp -70.37 -46.33 64.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.352 179.881 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.786 HG13 HD11 ' A' ' 33' ' ' ILE . 2.0 tt -49.23 -36.42 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.445 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 5.6 t0 -64.9 -42.09 95.05 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.88 -58.26 8.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.622 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 145.87 119.48 1.22 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.622 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 68.2 m-85 -162.31 -41.39 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.932 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.485 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.1 m 81.11 -77.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -156.17 -65.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.646 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.5 t60 -49.58 -24.17 2.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.618 1.199 . . . . 0.0 109.718 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -85.53 -49.27 4.44 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.786 HD11 HG13 ' A' ' 24' ' ' ILE . 2.1 mt -53.33 -42.71 48.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.494 0.761 . . . . 0.0 109.263 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 38' ' ' HIS . 1.4 m -69.81 -38.94 76.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.986 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -23.38 64.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 30.7 tttm -91.4 -54.99 3.68 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 1.012 HD21 HG22 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -73.13 -54.98 7.12 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER 160.5 135.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.653 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' HIS . 6.1 mt -38.23 106.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.097 . . . . 0.0 109.349 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.58 56.32 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.529 1.143 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.646 HD11 ' HA ' ' A' ' 31' ' ' HIS . 4.9 mt -52.89 -27.72 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.231 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 27.3 tttt -70.35 -44.06 68.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.068 . . . . 0.0 109.398 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.479 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.37 -43.0 96.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 18.3 t -62.36 -32.45 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.223 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.58 -47.73 81.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 77.5 m -64.22 -46.18 84.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 110.415 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.414 ' O ' ' SD ' ' A' ' 51' ' ' MET . 58.5 m170 -53.62 -41.22 66.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.503 1.127 . . . . 0.0 109.564 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 1.036 ' HG3' HG23 ' A' ' 60' ' ' VAL . 3.9 tmm_? -56.25 -52.14 65.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.367 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 49' ' ' MET . . . . . 0.413 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 4.4 ttm -50.1 -31.17 12.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.574 1.171 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -74.9 -27.08 60.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.75 ' HB3' HD22 ' A' ' 63' ' ' LEU . 1.2 mpp? -83.07 -15.59 50.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.955 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.454 ' CE ' ' O ' ' A' ' 59' ' ' LYS . 18.7 mmt -89.97 -26.39 20.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.572 1.17 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 8.8 ttt85 -91.84 -27.25 18.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.78 -57.77 3.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.809 HD13 HD13 ' A' ' 63' ' ' LEU . 2.1 mp -82.19 -0.17 43.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.0 109.207 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 57.18 20.32 5.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.357 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.584 HG23 ' HB2' ' A' ' 55' ' ' LEU . 48.5 t -78.17 169.21 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.544 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -76.88 -77.11 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.465 1.103 . . . . 0.0 109.535 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.454 ' O ' ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -125.8 -163.22 1.19 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 1.036 HG23 ' HG3' ' A' ' 48' ' ' ARG . 2.2 t -71.55 -34.76 53.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.397 1.06 . . . . 0.0 109.281 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 4.9 m -59.01 -55.05 40.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.382 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.487 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 4.4 tp10 -60.95 -35.68 77.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 21' ' ' LEU . 5.4 tp -75.4 -26.05 58.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.706 HD12 HG12 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -60.03 -43.68 95.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.303 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -75.23 -27.81 59.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 22.5 m -60.65 -58.63 7.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.33 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.766 ' HB2' HD22 ' A' ' 21' ' ' LEU . . . -60.34 -38.5 83.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.5 ttt85 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.137 . . . . 0.0 110.302 -179.975 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.708 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -57.97 -56.31 23.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 110.233 -179.894 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.564 ' HA ' ' CD2' ' A' ' 47' ' ' HIS . 3.2 mp0 -65.09 -41.47 94.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 ttm180 -63.95 -28.97 70.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.46 ' OE1' HD23 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -69.04 -49.31 58.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 110.364 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -72.19 -42.57 66.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 1.025 ' CD1' HD21 ' A' ' 63' ' ' LEU . 9.8 tp -55.56 -24.92 35.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.336 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -71.75 -52.92 15.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.89 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.3 pp -70.4 -44.07 68.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.181 . . . . 0.0 109.253 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.89 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -46.62 -38.79 3.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.54 -36.47 73.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 109.357 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.588 ' OE1' ' CE2' ' A' ' 28' ' ' TYR . 2.8 tm-20 -63.91 -59.05 4.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 0.0 110.309 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.567 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 146.95 113.65 0.78 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.588 ' CE2' ' OE1' ' A' ' 26' ' ' GLU . 68.4 m-85 -166.37 -39.88 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 0.792 . . . . 0.0 111.02 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.452 HG22 ' OD1' ' A' ' 30' ' ' ASN . 18.4 m 70.43 -79.02 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.406 1.066 . . . . 0.0 110.349 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.452 ' OD1' HG22 ' A' ' 29' ' ' THR . 14.2 m120 -150.59 -65.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.283 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 t60 -48.1 -32.66 7.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.51 -44.18 9.69 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.623 HD11 HG13 ' A' ' 24' ' ' ILE . 8.6 mt -64.28 -26.4 40.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.514 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.3 p -70.15 -49.18 53.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.017 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -66.5 -20.76 66.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.704 ' HD3' HD22 ' A' ' 23' ' ' LEU . 69.2 tttt -91.81 -55.18 3.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.396 1.06 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.569 HD22 HG13 ' A' ' 20' ' ' VAL . 6.6 mp -93.42 26.65 2.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.34 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.514 ' CA ' ' O ' ' A' ' 34' ' ' SER . 0.1 OUTLIER 59.78 149.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.6 -179.912 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.434 ' C ' ' O ' ' A' ' 38' ' ' HIS . 1.1 tp -36.93 108.71 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.095 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.482 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.2 OUTLIER -175.08 51.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.506 1.129 . . . . 0.0 109.939 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.404 HG23 ' HB3' ' A' ' 30' ' ' ASN . 6.8 mt -67.4 -30.61 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -69.34 -42.6 75.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.479 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -57.21 -37.85 72.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.482 HG23 ' O ' ' A' ' 40' ' ' SER . 65.9 t -61.99 -41.03 89.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -52.17 -47.17 65.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 40.3 m -73.72 -49.52 25.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 110.427 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.564 ' CD2' ' HA ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -54.24 -41.38 68.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.588 HH12 ' NZ ' ' A' ' 59' ' ' LYS . 25.1 ttp180 -55.75 -51.04 68.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 mtp -46.28 -37.92 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 111.022 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -72.07 -32.73 67.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.572 ' HG2' HD11 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -70.75 -42.65 70.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 111.006 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.824 ' HE1' HD13 ' A' ' 63' ' ' LEU . 30.2 mmt -56.19 -42.81 77.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 -75.71 -19.76 58.85 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.51 1.131 . . . . 0.0 110.258 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 54' ' ' LYS . . . . . 0.516 ' HB3' HD23 ' A' ' 55' ' ' LEU . 0.1 OUTLIER -68.28 -57.28 6.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 1.019 HD11 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.7 -15.19 30.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 179.926 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 56' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' MET . 13.9 mt-30 74.49 36.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.925 HG21 ' HB2' ' A' ' 63' ' ' LEU . 23.3 m -84.54 -135.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.232 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.625 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.8 t-80 -135.27 -51.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.534 -179.889 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.588 ' NZ ' HH12 ' A' ' 48' ' ' ARG . 3.2 tttp -150.55 -158.61 0.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.323 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.705 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.7 t -70.07 -34.89 61.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 86.5 m -62.43 -57.65 10.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 0.0 110.353 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -58.2 -51.49 69.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 1.025 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -58.92 -40.8 85.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.502 1.127 . . . . 0.0 109.365 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.705 ' CD1' HG12 ' A' ' 60' ' ' VAL . 2.8 mt -49.44 -37.33 25.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.206 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -72.95 -29.27 62.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.423 1.077 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 66' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -59.85 -57.54 12.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.67 1.231 . . . . 0.0 108.341 -179.948 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.71 64.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.458 1.098 . . . . 0.0 109.252 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.7 tmm_? . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.637 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.7 OUTLIER -57.86 -51.8 68.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.314 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 29.1 mp0 -70.41 -18.09 63.02 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.295 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.5 -42.14 25.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -69.65 -32.81 71.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 1.003 HG22 HD11 ' A' ' 37' ' ' LEU . 65.6 t -74.8 -58.53 4.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 63' ' ' LEU . 21.4 tp -50.68 -25.66 4.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -50.64 40.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.824 ' CD2' HD21 ' A' ' 37' ' ' LEU . 4.3 pp -77.81 -21.04 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.725 HG22 HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -73.22 -44.3 55.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.32 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.465 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 4.4 t0 -58.54 -47.28 84.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.88 -55.18 32.43 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.569 1.168 . . . . 0.0 110.352 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.637 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.33 103.58 0.28 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.467 1.104 . . . . 0.0 110.952 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.637 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 4.7 m-85 -163.06 68.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.483 0.755 . . . . 0.0 110.996 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.593 ' C ' ' O ' ' A' ' 28' ' ' TYR . 46.8 m -21.44 -91.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -147.13 -54.48 0.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.791 ' HA ' HD11 ' A' ' 41' ' ' ILE . 19.3 t-160 -49.03 -29.25 4.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.639 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.465 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -72.52 -48.95 21.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.629 1.205 . . . . 0.0 111.056 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.864 HD13 HG13 ' A' ' 20' ' ' VAL . 2.8 mt -52.85 -25.58 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 109.36 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -77.71 -39.77 43.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.938 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -84.99 -16.12 41.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.624 ' CD ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -90.86 -58.51 2.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.635 1.209 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 1.003 HD11 HG22 ' A' ' 20' ' ' VAL . 14.9 mt -83.2 -49.92 8.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.594 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 2.8 t-80 152.99 142.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.698 -179.929 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 38' ' ' HIS . 2.8 mp -39.67 100.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -172.27 45.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.999 179.939 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.791 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.3 mt -50.24 -33.92 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.335 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.94 -41.29 82.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.5 OUTLIER -57.85 -39.11 76.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.373 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.507 ' CG2' HG21 ' A' ' 33' ' ' ILE . 2.5 t -57.95 -50.19 78.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.08 -39.87 9.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' THR . . . . . 0.483 ' O ' ' CG ' ' A' ' 49' ' ' MET . 6.5 m -74.17 -35.99 64.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.133 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 8.4 m-70 -72.4 -32.83 66.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.677 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.547 ' NE ' HG21 ' A' ' 60' ' ' VAL . 23.7 mtt180 -59.23 -57.19 14.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 49' ' ' MET . . . . . 0.483 ' CG ' ' O ' ' A' ' 46' ' ' THR . 17.9 ptp -53.49 -37.27 62.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 111.077 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.438 ' N ' ' HG3' ' A' ' 49' ' ' MET . 6.7 m-80 -67.98 -35.27 78.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.593 1.183 . . . . 0.0 109.338 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.656 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -69.64 -21.22 63.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.614 ' CE ' HD12 ' A' ' 63' ' ' LEU . 31.6 mmt -89.68 -18.69 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.88 -32.26 16.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 110.25 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 7.5 mmmt -82.17 -55.55 4.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 51' ' ' MET . 1.9 mp -77.15 -4.77 46.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.406 1.066 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 52.6 mt-30 48.94 44.82 22.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.33 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.55 HG12 ' N ' ' A' ' 58' ' ' HIS . 48.4 t -105.99 169.04 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.55 ' N ' HG12 ' A' ' 57' ' ' VAL . 14.3 t-80 -66.22 -85.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.585 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.539 ' HB3' HG22 ' A' ' 61' ' ' THR . 0.0 OUTLIER -122.84 -175.17 3.1 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.922 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.588 ' O ' HD12 ' A' ' 64' ' ' LEU . 30.9 t -62.85 -36.38 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.539 HG22 ' HB3' ' A' ' 59' ' ' LYS . 2.6 t -55.31 -49.61 71.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.432 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.478 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -65.77 -16.83 64.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 21' ' ' LEU . 2.7 mt -76.63 -47.18 23.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.588 HD12 ' O ' ' A' ' 60' ' ' VAL . 7.1 mp -56.15 -36.15 67.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -79.71 -20.34 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 7.2 m -74.33 -59.91 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 108.3 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -54.2 -47.04 72.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.341 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 19' ' ' GLN . 4.0 mm? . . . . . 0 N--CA 1.451 -0.407 0 N-CA-C 109.38 -0.6 . . . . 0.0 109.38 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.81 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.2 OUTLIER -56.22 -49.26 74.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.447 ' CA ' ' SD ' ' A' ' 51' ' ' MET . 3.1 mp0 -65.9 -54.03 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.79 -33.72 68.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.32 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 15' ' ' LEU . 2.6 tp-100 -63.66 -53.11 56.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.433 179.882 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 1.122 HG11 ' CE1' ' A' ' 47' ' ' HIS . 5.9 t -68.0 -50.8 55.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.317 179.903 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 63' ' ' LEU . 25.9 tp -52.1 -24.13 6.42 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.6 -54.16 15.36 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.551 1.157 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.577 ' HB2' ' CE1' ' A' ' 28' ' ' TYR . 1.3 pp -73.76 -39.95 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.939 HG13 HD11 ' A' ' 33' ' ' ILE . 1.2 tt -50.66 -40.73 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.477 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 12.8 t0 -64.26 -43.36 95.12 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.453 1.095 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -71.66 -5.06 30.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 0.0 110.328 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.514 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 79.65 123.49 0.43 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' A' ' 23' ' ' LEU . 6.6 m-85 -152.16 -47.28 0.11 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.525 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.5 m 84.51 149.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 110.434 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m120 -43.12 -29.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.358 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.406 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -78.17 -42.98 29.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.079 . . . . 0.0 109.644 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -70.52 -48.73 34.78 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.939 HD11 HG13 ' A' ' 24' ' ' ILE . 3.4 mt -52.49 -50.33 39.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.397 0.704 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.468 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 11.7 p -65.57 -33.77 76.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.01 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 7.4 tm-20 -68.87 -29.78 68.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD13 ' A' ' 37' ' ' LEU . 2.5 tttp -90.98 -54.01 4.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.224 -179.938 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.622 HD13 ' HD3' ' A' ' 36' ' ' LYS . 0.6 OUTLIER -73.26 -56.77 4.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.57 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.4 p80 157.48 155.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 109.513 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.518 ' O ' HG23 ' A' ' 39' ' ' ILE . 3.8 tp -60.15 104.61 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.872 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 1.8 t -179.01 50.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.48 1.112 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.6 mt -46.89 -32.13 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 42' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 45' ' ' GLU . 0.5 OUTLIER -64.52 -48.06 76.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 109.253 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -56.32 -35.6 67.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.426 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.773 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.4 t -63.33 -42.68 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.413 ' O ' ' HB3' ' A' ' 48' ' ' ARG . 29.5 mm-40 -52.74 -35.24 55.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.251 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 92.1 m -63.98 -51.41 64.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.45 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 1.122 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -63.43 -32.72 74.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.626 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.964 HH21 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -53.73 -45.0 70.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.449 1.093 . . . . 0.0 110.302 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 ttt -62.71 -40.03 95.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 111.02 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -63.45 -49.02 75.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.242 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.934 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -61.24 -40.62 94.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.94 -8.55 56.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -90.48 -37.05 14.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 12.5 mmtp -90.21 -38.56 13.38 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.339 1.024 . . . . 0.0 109.25 -179.91 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.934 HD12 ' O ' ' A' ' 51' ' ' MET . 1.3 mt -79.63 -35.4 39.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 54.7 mt-30 65.01 38.2 6.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 110.338 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.566 HG21 ' HG ' ' A' ' 63' ' ' LEU . 10.7 m -96.32 -153.49 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.449 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.4 OUTLIER -101.53 -76.98 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.67 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -142.4 -161.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.77 HG22 ' CZ ' ' A' ' 48' ' ' ARG . 98.0 t -56.65 -50.98 71.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.361 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 17.4 m -52.12 -50.61 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -64.37 -34.95 79.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -66.97 -46.63 74.05 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.384 179.885 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.61 HD13 ' O ' ' A' ' 60' ' ' VAL . 3.8 mp -50.0 -37.62 33.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -72.01 -28.12 63.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.395 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 66' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -69.01 -61.2 1.89 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 108.286 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -59.15 -21.25 59.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.387 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.9 mtt85 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.56 1.162 . . . . 0.0 110.298 179.958 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.503 ' O ' ' CB ' ' A' ' 19' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.63 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.2 mpt_? -66.61 -34.54 78.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.421 ' O ' ' HE1' ' A' ' 51' ' ' MET . 0.1 OUTLIER -63.62 -57.17 10.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.265 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 82.7 mtt180 -70.2 -34.41 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.503 ' CB ' ' O ' ' A' ' 15' ' ' LEU . 38.1 tp60 -54.82 -42.34 71.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 0.0 110.237 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.978 HG22 ' CD2' ' A' ' 37' ' ' LEU . 87.2 t -75.97 -28.79 19.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 1.101 HD21 ' CD2' ' A' ' 63' ' ' LEU . 0.2 OUTLIER -63.5 -37.8 88.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.232 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.48 -45.81 74.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.901 HD12 ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -71.1 -58.86 3.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.873 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.619 HG22 ' HA ' ' A' ' 21' ' ' LEU . 6.1 tt -46.01 -34.52 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 16.1 t0 -62.65 -44.5 96.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.423 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.5 OUTLIER -58.79 -52.63 64.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.33 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.556 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 139.97 122.84 1.97 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.458 1.099 . . . . 0.0 111.014 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.901 ' CZ ' HD12 ' A' ' 23' ' ' LEU . 93.1 m-85 -164.47 -40.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 0.806 . . . . 0.0 111.013 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.78 -75.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 110.343 179.913 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.462 ' HB3' HG23 ' A' ' 41' ' ' ILE . 9.7 m120 -161.15 -52.79 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.549 ' HA ' HD11 ' A' ' 41' ' ' ILE . 2.2 p80 -56.36 -44.49 80.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.644 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -63.11 -50.51 62.62 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.413 1.071 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.523 HG12 HD21 ' A' ' 23' ' ' LEU . 11.1 mt -57.7 -17.05 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.593 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.1 p -88.48 -45.94 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 110.009 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.6 -28.45 63.82 Favored 'General case' 0 C--N 1.323 -0.566 0 O-C-N 124.545 1.153 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.7 ' HD3' HD13 ' A' ' 23' ' ' LEU . 9.4 tttp -93.57 -52.54 4.44 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.978 ' CD2' HG22 ' A' ' 20' ' ' VAL . 1.3 tp -91.62 24.62 3.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.593 ' CA ' ' O ' ' A' ' 34' ' ' SER . 44.6 m-70 58.14 153.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.557 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.41 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.5 mt -38.61 112.28 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.846 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.1 OUTLIER -176.72 51.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.998 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.549 HD11 ' HA ' ' A' ' 31' ' ' HIS . 17.7 mt -78.76 -32.1 15.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.425 1.078 . . . . 0.0 109.313 179.907 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -67.67 -52.28 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.515 HG21 ' OG ' ' A' ' 40' ' ' SER . 6.1 t -55.58 -35.62 65.99 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 1.169 . . . . 0.0 110.473 179.904 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.846 HG23 ' O ' ' A' ' 40' ' ' SER . 43.6 t -59.29 -41.72 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -53.91 -48.25 70.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.07 . . . . 0.0 110.366 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.8 m -69.93 -38.53 76.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.555 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -64.89 -40.97 95.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.519 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.66 ' HD2' HG23 ' A' ' 60' ' ' VAL . 23.9 ttp180 -52.67 -45.74 66.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.418 1.074 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.55 -21.54 60.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.1 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -70.04 -55.88 8.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.352 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.743 ' HG3' HD11 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.53 -12.38 61.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.455 ' HG3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -72.7 -41.29 65.45 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.501 1.125 . . . . 0.0 110.951 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 1.7 ttt180 -88.53 -15.13 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.164 . . . . 0.0 110.357 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 5.5 mmtm -91.19 -56.29 3.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.561 1.163 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.625 HD23 ' O ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -77.82 -21.25 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 40.7 mt-30 70.48 84.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.666 HG21 ' HA ' ' A' ' 63' ' ' LEU . 1.3 p -147.13 -174.36 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.628 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.6 t60 -94.72 -74.88 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.598 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.404 ' O ' ' N ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -140.69 -175.19 4.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.66 HG23 ' HD2' ' A' ' 48' ' ' ARG . 59.4 t -50.7 -38.45 17.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 87.8 m -59.79 -54.38 46.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 110.351 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB3' HG22 ' A' ' 57' ' ' VAL . 24.5 tp10 -70.76 -30.07 66.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 1.101 ' CD2' HD21 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -61.06 -48.81 80.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.095 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.486 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.6 OUTLIER -56.55 -43.29 79.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.346 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -62.74 -21.75 66.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.428 1.08 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.22 -55.13 5.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.294 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -58.14 -43.81 87.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.27 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.3 mt . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.373 -0.602 . . . . 0.0 109.373 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.695 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.81 -55.56 10.79 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 110.298 179.9 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.458 ' CG ' ' HG3' ' A' ' 51' ' ' MET . 2.1 mp0 -77.14 -15.47 59.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 110.269 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 15.6 mtm-85 -77.87 -45.47 24.16 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.538 1.149 . . . . 0.0 110.359 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.432 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 23.6 pt20 -73.6 -45.27 54.11 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.573 1.17 . . . . 0.0 110.261 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.858 HG22 HD11 ' A' ' 37' ' ' LEU . 65.7 t -61.56 -57.98 9.63 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.566 1.166 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.926 HD11 HD22 ' A' ' 63' ' ' LEU . 13.3 tp -51.18 -29.97 15.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -66.34 -57.3 7.77 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.534 1.146 . . . . 0.0 109.252 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 1.058 HD12 ' N ' ' A' ' 24' ' ' ILE . 2.9 pp -68.24 -41.62 80.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 1.058 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -57.72 -39.7 71.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.507 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 18.8 t0 -54.95 -42.77 72.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.83 -41.78 51.57 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.466 1.104 . . . . 0.0 110.219 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.403 ' O ' ' HA ' ' A' ' 24' ' ' ILE . . . 164.1 -111.81 0.48 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 36' ' ' LYS . 21.9 m-85 57.28 63.57 1.84 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 0.735 . . . . 0.0 111.009 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' TYR . 70.9 p -32.91 -62.85 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.372 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.465 ' O ' ' CG2' ' A' ' 33' ' ' ILE . 14.0 m120 -164.12 -43.38 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.428 1.08 . . . . 0.0 109.306 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 28.0 t-80 -65.14 -45.15 86.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.56 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.14 31.56 Favored Glycine 0 CA--C 1.532 1.124 0 O-C-N 124.418 1.074 . . . . 0.0 110.918 -179.887 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.746 HD11 HG13 ' A' ' 20' ' ' VAL . 14.7 tt -48.81 -37.41 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 0.809 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.433 ' O ' ' C ' ' A' ' 38' ' ' HIS . 5.6 p -64.39 -41.38 96.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -75.36 -15.7 60.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 110.328 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 28' ' ' TYR . 51.0 tttt -89.87 -59.07 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.296 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.858 HD11 HG22 ' A' ' 20' ' ' VAL . 10.0 mt -78.8 -52.49 8.28 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.472 1.108 . . . . 0.0 109.344 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.582 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.6 m80 157.14 139.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.15 . . . . 0.0 109.605 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.451 ' O ' HG23 ' A' ' 39' ' ' ILE . 1.0 OUTLIER -43.04 103.01 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.468 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.3 OUTLIER 177.99 54.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.054 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.405 HG23 ' HB3' ' A' ' 30' ' ' ASN . 8.2 mt -45.51 -32.15 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -66.0 -44.86 83.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.449 1.093 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.526 ' O ' ' CE1' ' A' ' 47' ' ' HIS . 0.6 OUTLIER -58.34 -40.97 83.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.575 HG22 ' CD1' ' A' ' 33' ' ' ILE . 2.4 t -54.35 -41.77 54.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.44 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -55.01 -48.32 73.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 7.7 m -53.61 -34.97 60.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.085 . . . . 0.0 110.406 179.875 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.526 ' CE1' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -73.39 -35.73 65.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.579 -179.944 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.722 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -48.56 -44.7 36.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.3 ttp -71.68 -39.98 69.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 111.084 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 71.3 m-20 -56.34 -48.59 76.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.575 1.172 . . . . 0.0 109.263 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.811 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.2 mtp -56.55 -43.61 80.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.978 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.425 ' HE3' ' HG ' ' A' ' 63' ' ' LEU . 32.7 mmt -75.42 -4.15 37.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 111.014 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.65 -42.1 10.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.122 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 2.0 mmpp? -89.28 -49.06 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.811 HD12 ' O ' ' A' ' 51' ' ' MET . 1.5 mp -69.82 -54.16 14.84 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' GLN . . . . . 0.497 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.5 mt-30 86.08 35.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 110.233 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.767 HG12 ' HG2' ' A' ' 62' ' ' GLU . 1.5 t -87.72 -144.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.484 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -106.79 -84.67 0.51 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.468 1.105 . . . . 0.0 109.558 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.428 ' HD2' ' NH1' ' A' ' 48' ' ' ARG . 0.1 OUTLIER -135.16 -165.6 1.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.251 -179.908 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.739 HG13 HG12 ' A' ' 24' ' ' ILE . 78.3 t -59.5 -52.56 59.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.09 -45.66 52.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.324 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.767 ' HG2' HG12 ' A' ' 57' ' ' VAL . 5.0 tp10 -59.26 -47.89 83.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 110.262 -179.885 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.926 HD22 HD11 ' A' ' 21' ' ' LEU . 4.6 mt -59.13 -33.75 71.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.234 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.603 HD22 ' O ' ' A' ' 24' ' ' ILE . 2.3 mt -62.95 -30.33 71.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 65' ' ' ASN . . . . . 0.402 ' OD1' ' O ' ' A' ' 65' ' ' ASN . 10.2 t30 -90.03 -6.78 55.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 26.3 m -90.19 -60.39 1.94 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 108.307 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.507 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -61.26 -54.7 40.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.422 1.076 . . . . 0.0 109.332 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.196 -179.938 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 26.8 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 20' ' ' VAL . 6.2 mpt_? -61.56 -54.9 36.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.425 ' HB3' ' HG3' ' A' ' 51' ' ' MET . 10.2 mp0 -79.89 -31.44 40.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.312 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 9.3 mtt180 -53.49 -33.08 52.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -87.95 -35.28 17.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 0.0 110.336 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.8 t -71.8 -44.17 68.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 1.091 HD21 HD22 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -60.51 -62.25 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttp -45.65 -36.86 5.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.872 HD22 HD13 ' A' ' 33' ' ' ILE . 5.0 tt -75.95 -57.11 4.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.636 ' O ' HD21 ' A' ' 64' ' ' LEU . 1.5 tt -44.37 -38.15 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.598 ' HA ' HD23 ' A' ' 64' ' ' LEU . 30.7 m-20 -60.35 -50.71 72.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 28.7 tp10 -47.93 -23.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.61 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 110.89 92.99 2.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.579 1.174 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -165.27 70.35 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.757 . . . . 0.0 110.968 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.54 ' C ' ' O ' ' A' ' 28' ' ' TYR . 16.4 m -25.11 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.546 1.154 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -135.81 -48.61 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.37 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -59.84 -23.54 63.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.4 1.062 . . . . 0.0 109.571 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.86 -52.85 4.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.562 1.164 . . . . 0.0 110.95 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.872 HD13 HD22 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -52.06 -47.15 43.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 0.757 . . . . 0.0 109.335 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 38' ' ' HIS . 4.0 m -61.81 -37.65 85.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 109.975 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -59.45 -35.68 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 110.239 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.676 ' CD ' HD11 ' A' ' 23' ' ' LEU . 8.0 mttt -91.56 -44.45 9.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.605 1.191 . . . . 0.0 109.334 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.731 HD21 HG22 ' A' ' 20' ' ' VAL . 3.5 mp -88.39 24.95 1.77 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.49 ' N ' ' O ' ' A' ' 34' ' ' SER . 69.0 t60 58.98 152.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.451 1.094 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.46 ' O ' HG23 ' A' ' 39' ' ' ILE . 0.7 OUTLIER -39.37 113.37 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 109.275 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.98 47.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.455 ' N ' ' OG ' ' A' ' 34' ' ' SER . 2.4 mt -55.25 -34.63 33.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.324 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.37 -46.05 71.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.9 m -51.52 -37.21 48.21 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.576 1.172 . . . . 0.0 110.35 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.487 HG21 ' CG2' ' A' ' 33' ' ' ILE . 34.6 t -67.19 -38.04 80.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.841 ' HG3' HH21 ' A' ' 48' ' ' ARG . 48.7 tt0 -48.82 -45.9 41.1 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 110.337 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 50.3 m -66.74 -43.97 82.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.435 ' O ' ' SD ' ' A' ' 51' ' ' MET . 66.3 m170 -57.68 -42.05 82.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.666 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.841 HH21 ' HG3' ' A' ' 45' ' ' GLU . 49.5 mtm180 -52.31 -50.68 61.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 110.304 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -50.9 -37.23 42.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.928 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -66.43 -48.17 70.86 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.504 ' HB3' HD11 ' A' ' 63' ' ' LEU . 1.6 mpp? -64.1 -55.1 24.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.396 1.06 . . . . 0.0 110.987 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.524 ' SD ' HG23 ' A' ' 57' ' ' VAL . 35.5 mmt -51.13 -27.38 8.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 37.5 ttp85 -91.2 -38.16 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -58.83 3.18 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.452 1.095 . . . . 0.0 109.251 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.655 HD21 HD11 ' A' ' 21' ' ' LEU . 1.3 mp -71.27 -23.61 62.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.348 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 8.1 mt-30 65.17 31.93 10.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.329 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.531 HG23 ' N ' ' A' ' 58' ' ' HIS . 10.0 m -88.02 -149.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.531 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -107.14 -77.94 0.59 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.48 -162.73 1.26 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.641 HG23 ' HD2' ' A' ' 48' ' ' ARG . 79.5 t -64.13 -35.09 72.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.424 ' HA ' HD12 ' A' ' 64' ' ' LEU . 8.0 m -61.39 -56.26 22.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.107 . . . . 0.0 110.454 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -60.84 -33.25 72.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 1.091 HD22 HD21 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -60.73 -45.92 92.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.636 HD21 ' O ' ' A' ' 24' ' ' ILE . 12.5 mt -54.93 -40.55 70.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -68.32 -19.93 64.71 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.527 1.142 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -74.74 -55.25 6.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.562 1.164 . . . . 0.0 108.351 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.497 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.98 -45.78 92.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 110.346 -179.996 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.407 ' O ' ' HG2' ' A' ' 19' ' ' GLN . 6.8 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.482 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 0.0 OUTLIER -72.94 -47.71 43.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.485 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 15.4 mp0 -77.86 -35.77 50.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -55.58 -37.61 68.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.482 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 2.8 pt20 -75.16 -35.23 61.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.81 HG22 HD11 ' A' ' 37' ' ' LEU . 79.8 t -75.53 -50.46 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.845 HD21 HD11 ' A' ' 63' ' ' LEU . 0.2 OUTLIER -51.19 -32.76 24.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mttt -64.99 -57.07 9.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.734 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.4 pp -68.37 -53.42 24.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.734 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.3 tt -41.96 -41.46 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.98 -44.91 94.2 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -63.91 -58.53 6.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.25 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.647 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.63 115.48 0.71 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.609 1.193 . . . . 0.0 111.038 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.647 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 83.9 m-85 -164.43 70.24 0.18 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.568 0.805 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.713 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.0 OUTLIER -19.93 -66.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.414 179.916 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.713 ' H ' HG23 ' A' ' 29' ' ' THR . 4.2 m-80 -167.47 -56.48 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.713 ' HA ' HD11 ' A' ' 41' ' ' ILE . 3.5 p-80 -56.2 -24.09 39.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.455 1.097 . . . . 0.0 109.463 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -73.87 -44.32 31.37 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.391 1.057 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.745 HD13 HG13 ' A' ' 20' ' ' VAL . 3.2 mt -60.55 -23.54 28.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 0.748 . . . . 0.0 109.234 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -71.33 -50.86 28.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.063 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -67.97 -9.75 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.56 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.1 OUTLIER -90.62 -49.62 6.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.084 . . . . 0.0 109.292 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.81 HD11 HG22 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -120.07 44.04 2.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.329 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.466 ' N ' ' O ' ' A' ' 34' ' ' SER . 76.6 m80 59.99 152.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.533 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 mp -40.73 124.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.237 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.18 45.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.586 1.179 . . . . 0.0 110.024 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.713 HD11 ' HA ' ' A' ' 31' ' ' HIS . 8.2 mt -56.65 -39.28 62.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 13.1 mttt -64.78 -41.1 96.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 109.217 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.871 HG22 ' CD2' ' A' ' 47' ' ' HIS . 3.3 m -57.61 -35.32 70.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.466 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.546 HG22 HG21 ' A' ' 33' ' ' ILE . 69.5 t -62.38 -46.2 96.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.437 ' O ' ' HG3' ' A' ' 48' ' ' ARG . 4.1 tt0 -51.67 -36.69 47.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 110.401 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 3.3 m -82.99 -34.22 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.871 ' CD2' HG22 ' A' ' 43' ' ' THR . 7.2 m-70 -69.41 -49.23 57.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.621 1.201 . . . . 0.0 109.582 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.507 ' CD ' ' N ' ' A' ' 49' ' ' MET . 0.0 OUTLIER -54.44 -47.71 72.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 110.239 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 49' ' ' MET . . . . . 0.507 ' N ' ' CD ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -52.68 -40.18 62.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -63.57 -37.74 88.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.279 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.919 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -67.16 -27.57 67.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.51 ' SD ' HG23 ' A' ' 57' ' ' VAL . 28.6 mmt -70.58 -33.86 71.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 27.2 mtt180 -81.68 -44.45 17.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.67 -59.81 4.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 63' ' ' LEU . 1.0 OUTLIER -68.93 -20.49 64.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 63.65 33.42 13.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.219 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.658 HG21 ' HB2' ' A' ' 63' ' ' LEU . 12.4 m -92.77 -146.49 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.556 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.3 m170 -110.76 -83.41 0.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.657 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.43 -174.59 3.21 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.104 . . . . 0.0 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.0 t -54.15 -32.74 23.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.664 ' HA ' HD12 ' A' ' 64' ' ' LEU . 6.0 m -66.07 -51.16 60.69 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.115 . . . . 0.0 110.389 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.421 ' CB ' ' HB2' ' A' ' 58' ' ' HIS . 8.2 tp10 -62.78 -37.93 88.62 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.417 1.073 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 55' ' ' LEU . 12.0 tp -67.06 -36.73 82.66 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.574 1.171 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.664 HD12 ' HA ' ' A' ' 61' ' ' THR . 3.6 mt -53.99 -44.8 71.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -65.41 -31.36 72.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -56.95 14.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 108.358 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.89 -45.66 91.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 109.221 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 88.3 mtt180 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.329 -179.977 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.557 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -56.57 -54.51 45.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.165 . . . . 0.0 110.32 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.6 mp0 -60.13 -49.5 77.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.431 1.082 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ttt180 -56.89 -32.97 66.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 110.339 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -50.45 69.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.708 HG21 ' CD2' ' A' ' 47' ' ' HIS . 2.6 t -68.62 -48.33 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.963 ' CD1' HD21 ' A' ' 63' ' ' LEU . 5.6 tp -52.88 -20.64 3.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.59 -54.26 6.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.622 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.2 pp -71.13 -43.54 67.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.611 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -53.44 -47.32 59.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.503 ' OD2' ' HB1' ' A' ' 67' ' ' ALA . 0.2 OUTLIER -56.21 -38.22 70.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 0.0 109.323 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -89.26 25.02 2.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.524 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 78.11 128.75 0.48 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.556 1.16 . . . . 0.0 110.961 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.567 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.44 79.42 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 111.007 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 72.9 p -42.74 -94.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.449 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.565 ' ND2' HG23 ' A' ' 41' ' ' ILE . 3.1 m-20 -141.62 -56.83 0.48 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -45.57 -31.06 1.67 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.68 -41.08 13.44 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.574 HD13 ' CG1' ' A' ' 20' ' ' VAL . 2.7 mt -63.81 -24.88 36.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.544 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -73.36 -52.15 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.09 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -67.13 -18.77 65.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 110.281 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD22 ' A' ' 23' ' ' LEU . 33.4 tttp -92.74 -55.81 3.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.7 ' CD2' HG22 ' A' ' 20' ' ' VAL . 6.4 mp -98.31 31.97 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.544 ' CA ' ' O ' ' A' ' 34' ' ' SER . 17.3 m-70 60.36 141.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.433 1.083 . . . . 0.0 109.604 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.644 ' H ' HD12 ' A' ' 39' ' ' ILE . 4.7 mp -37.19 119.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.905 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.407 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.2 OUTLIER 179.88 44.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.5 1.125 . . . . 0.0 110.048 -179.924 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.565 HG23 ' ND2' ' A' ' 30' ' ' ASN . 10.2 mm -52.85 -39.46 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.225 -179.89 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -63.44 -45.49 90.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.407 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 1.0 OUTLIER -52.79 -35.84 57.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.71 HG13 ' CE1' ' A' ' 47' ' ' HIS . 48.4 t -64.89 -38.51 82.94 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -51.13 -46.97 62.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.2 m -76.6 -46.41 26.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.335 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.71 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -52.23 -41.82 63.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.608 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.47 ' O ' ' HG2' ' A' ' 52' ' ' MET . 11.1 ttm105 -58.57 -57.15 14.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.257 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -41.4 -30.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 111.0 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 27.8 m-20 -83.53 -44.06 15.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 109.389 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.45 ' HE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -58.82 -24.73 62.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 0.0 111.029 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.883 ' HE1' HD13 ' A' ' 63' ' ' LEU . 24.1 mmt -80.37 -49.46 11.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -1.19 11.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -91.12 -62.24 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 55' ' ' LEU . 0.1 OUTLIER -90.9 -9.6 45.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.198 . . . . 0.0 109.261 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 56' ' ' GLN . . . . . 0.51 ' N ' ' O ' ' A' ' 52' ' ' MET . 8.9 mt-30 69.88 61.31 0.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.236 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.823 HG11 ' HA ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -119.97 152.85 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -79.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.586 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.405 ' O ' ' HB3' ' A' ' 63' ' ' LEU . 17.9 tttt -128.1 -147.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 74.5 t -77.65 -33.88 19.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.369 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 61' ' ' THR . . . . . 0.548 HG23 ' N ' ' A' ' 62' ' ' GLU . 3.7 t -62.7 -57.85 9.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.602 1.189 . . . . 0.0 110.474 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 62' ' ' GLU . . . . . 0.548 ' N ' HG23 ' A' ' 61' ' ' THR . 0.3 OUTLIER -62.78 -36.76 84.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.351 179.836 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.963 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -63.36 -44.68 94.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 61' ' ' THR . 7.5 mt -50.74 -41.29 56.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 44.9 m-20 -67.25 -26.67 66.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 109.366 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 66' ' ' CYS . . . . . 0.413 ' HB2' HG11 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -68.95 -34.62 75.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.555 1.159 . . . . 0.0 108.349 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.503 ' HB1' ' OD2' ' A' ' 25' ' ' ASP . . . -88.26 -48.6 7.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.419 1.074 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.43 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.44 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.72 -46.79 68.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.953 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.532 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 23.5 mp0 -81.41 -23.77 37.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.157 . . . . 0.0 110.26 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.43 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.51 -33.74 74.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.548 ' HG3' HG23 ' A' ' 20' ' ' VAL . 8.7 pt20 -77.46 -40.59 42.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.359 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 1.032 HG22 HD11 ' A' ' 37' ' ' LEU . 43.1 t -76.63 -52.34 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.411 179.873 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.852 HD13 HD21 ' A' ' 63' ' ' LEU . 9.4 tp -50.15 -34.46 22.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.387 1.054 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.97 -56.51 18.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.396 1.06 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.755 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.8 pp -68.37 -43.59 77.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.755 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.4 OUTLIER -49.51 -27.54 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.448 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 74.3 m-20 -75.2 -46.17 35.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.25 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -61.13 -54.12 48.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.554 1.159 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.634 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 148.09 109.43 0.54 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.545 1.153 . . . . 0.0 110.968 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.634 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -164.35 69.12 0.17 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 0.751 . . . . 0.0 111.042 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.604 ' C ' ' O ' ' A' ' 28' ' ' TYR . 20.9 p -19.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.482 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -149.67 -51.04 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.218 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.597 ' HA ' HD11 ' A' ' 41' ' ' ILE . 66.2 t60 -59.63 -23.86 63.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 0.0 109.591 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -71.8 -49.61 22.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.811 HD13 HG13 ' A' ' 20' ' ' VAL . 5.6 mt -58.14 -31.01 40.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 109.357 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -68.91 -38.93 79.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.424 1.078 . . . . 0.0 110.015 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.45 -10.09 54.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.188 -179.884 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.671 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -90.78 -60.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.611 1.195 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 1.032 HD11 HG22 ' A' ' 20' ' ' VAL . 3.3 mt -86.83 -47.17 9.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.615 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 13.1 t60 153.31 144.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.614 1.196 . . . . 0.0 109.592 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.447 ' H ' HD12 ' A' ' 39' ' ' ILE . 3.6 mp -39.82 107.24 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 109.212 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.449 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.1 OUTLIER -173.41 41.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.03 179.922 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.597 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.5 mt -48.13 -38.93 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -41.23 97.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.449 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -57.32 -44.15 83.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 110.399 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.437 HG13 ' CE1' ' A' ' 47' ' ' HIS . 54.8 t -55.61 -38.0 48.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -54.82 -50.57 68.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.252 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 76.8 m -73.21 -43.12 61.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.177 . . . . 0.0 110.446 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.585 ' NE2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -52.96 -43.2 66.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.653 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.547 ' HG3' HG23 ' A' ' 60' ' ' VAL . 4.6 tmm_? -59.11 -47.65 84.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 49' ' ' MET . . . . . 0.415 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 0.6 OUTLIER -46.0 -37.97 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 111.035 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.402 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 73.7 m-20 -66.5 -43.57 84.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.967 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -60.48 -33.15 72.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 111.012 179.939 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.621 ' SD ' HG23 ' A' ' 57' ' ' VAL . 29.8 mmt -70.74 -29.96 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.64 -24.51 25.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 110.321 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -85.47 -55.64 3.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.21 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.967 HD12 ' O ' ' A' ' 51' ' ' MET . 1.1 mp -75.02 -18.83 60.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 67.05 17.07 10.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.47 1.107 . . . . 0.0 110.345 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.741 HG21 ' HB2' ' A' ' 63' ' ' LEU . 29.5 m -75.35 -134.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.604 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.2 OUTLIER -129.14 -70.33 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 109.564 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.84 -155.89 0.71 Allowed 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.388 1.055 . . . . 0.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.547 HG23 ' HG3' ' A' ' 48' ' ' ARG . 87.9 t -72.0 -31.09 39.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.244 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.3 m -64.73 -59.09 4.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.393 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -56.72 -43.16 80.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.852 HD21 HD13 ' A' ' 21' ' ' LEU . 3.7 tp -63.99 -43.13 96.63 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.711 HD21 ' O ' ' A' ' 24' ' ' ILE . 3.8 mt -48.57 -35.44 13.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.343 179.899 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -74.34 -31.21 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 66' ' ' CYS . . . . . 0.472 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -57.48 -55.53 33.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 108.331 179.914 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -66.91 -51.18 58.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.378 1.048 . . . . 0.0 109.356 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LEU . . . . . 0.417 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 4.4 mm? . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.77 -42.1 64.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.572 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 1.9 mp0 -83.26 -31.42 26.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.338 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.417 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 35.1 mtt-85 -63.7 -42.88 97.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.279 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' GLN . . . . . 0.499 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.1 pt20 -67.1 -45.91 75.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 0.815 HG22 ' CD2' ' A' ' 37' ' ' LEU . 90.7 t -71.5 -35.65 57.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.259 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 63' ' ' LEU . 16.0 tp -62.35 -61.57 2.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 62.5 tttt -44.17 -38.51 3.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.596 1.185 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 37' ' ' LEU . 9.2 tt -75.57 -56.16 4.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.697 HG23 ' CD1' ' A' ' 64' ' ' LEU . 2.6 tt -51.2 -26.62 5.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.459 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.4 OUTLIER -64.85 -60.52 2.98 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -51.92 -20.29 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.416 179.884 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.58 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 138.39 -150.91 21.27 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.919 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.599 ' CZ ' ' CE ' ' A' ' 36' ' ' LYS . 3.4 m-85 73.29 71.18 0.12 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.542 0.79 . . . . 0.0 110.995 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.662 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -36.36 -62.46 0.45 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.423 1.077 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.662 ' H ' HG23 ' A' ' 29' ' ' THR . 9.0 m-80 -155.76 -53.28 0.09 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.901 ' HA ' HD11 ' A' ' 41' ' ' ILE . 21.5 t60 -58.51 -19.17 35.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.538 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -81.61 -48.37 5.91 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.574 1.171 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.634 HD13 HD22 ' A' ' 23' ' ' LEU . 1.0 OUTLIER -60.81 -16.39 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 0.746 . . . . 0.0 109.307 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.473 ' OG ' HD13 ' A' ' 39' ' ' ILE . 0.5 OUTLIER -84.5 -44.89 13.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -83.12 -21.62 33.58 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 110.348 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.615 ' HD3' HD11 ' A' ' 23' ' ' LEU . 6.7 tttm -91.07 -56.33 3.21 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.429 1.081 . . . . 0.0 109.36 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 23' ' ' LEU . 4.9 tp -80.83 -53.61 6.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.584 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER 156.69 138.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.42 1.075 . . . . 0.0 109.614 179.911 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' OG ' ' A' ' 34' ' ' SER . 40.6 mm -40.73 103.81 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 109.197 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.45 ' O ' HG22 ' A' ' 43' ' ' THR . 0.1 OUTLIER -179.35 52.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.007 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.901 HD11 ' HA ' ' A' ' 31' ' ' HIS . 28.9 mt -61.01 -29.94 46.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -70.54 -37.49 74.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.45 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -64.62 -35.59 81.49 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.485 1.116 . . . . 0.0 110.389 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 70.2 t -68.06 -31.52 52.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.416 1.072 . . . . 0.0 109.202 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -59.07 -55.85 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.6 m -61.68 -36.57 81.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.605 1.191 . . . . 0.0 110.431 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.673 ' CE1' ' SD ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -70.1 -42.72 72.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.534 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.577 ' HG3' HG23 ' A' ' 60' ' ' VAL . 16.0 ttp-105 -45.64 -42.93 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.6 mtt -67.2 -43.73 81.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' ASN . . . . . 0.401 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 10.3 m-20 -50.52 -43.44 55.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.822 ' HB3' HD11 ' A' ' 63' ' ' LEU . 3.6 mtp -57.9 -49.05 78.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.6 1.188 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 33.5 mmt -67.01 -6.47 17.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 -179.896 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.46 -39.2 12.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.406 1.066 . . . . 0.0 110.322 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 26.3 mmtt -91.16 -49.83 6.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.83 HD22 HD21 ' A' ' 63' ' ' LEU . 1.1 mt -69.65 -37.57 76.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.239 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' GLN . . . . . 0.408 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.2 mt-30 66.17 27.92 10.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.508 HG13 ' HB3' ' A' ' 55' ' ' LEU . 4.4 m -90.47 -160.34 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 59' ' ' LYS . 18.5 t-80 -108.87 105.88 15.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.518 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.429 ' O ' ' O ' ' A' ' 58' ' ' HIS . 13.6 tttt 47.69 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.577 HG23 ' HG3' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -73.03 -22.01 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 7.0 m -55.97 -52.11 65.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.435 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.2 tp10 -64.17 -23.01 67.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 110.32 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 21' ' ' LEU . 4.6 mt -68.02 -44.61 76.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.697 ' CD1' HG23 ' A' ' 24' ' ' ILE . 5.1 mp -57.85 -39.47 77.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -78.88 -11.57 60.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.274 -179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 23.1 m -86.62 -60.18 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 108.25 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -52.82 -33.43 49.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 110.34 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tt . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 47' ' ' HIS . 3.5 mmt180 -61.03 -55.34 33.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 110.308 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 9.6 mp0 -67.87 -10.95 57.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -88.8 -36.32 16.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.12 . . . . 0.0 110.233 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.1 pt20 -88.09 -39.21 14.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 110.261 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' VAL . . . . . 1.03 HG13 HD11 ' A' ' 33' ' ' ILE . 72.6 t -68.39 -46.16 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 21' ' ' LEU . . . . . 0.821 HD13 HD21 ' A' ' 63' ' ' LEU . 7.5 tp -59.34 -57.67 11.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.73 -42.78 5.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' LEU . . . . . 0.791 ' C ' HD23 ' A' ' 23' ' ' LEU . 1.9 tt -75.48 -56.61 4.53 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.594 1.184 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ILE . . . . . 0.608 HG22 HD12 ' A' ' 21' ' ' LEU . 1.5 tt -48.28 -28.1 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.248 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ASP . . . . . 0.401 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 4.0 t70 -67.76 -48.45 66.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.36 179.861 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -63.78 -33.59 76.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.247 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' GLY . . . . . 0.55 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 117.86 142.09 7.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.56 1.162 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.676 ' O ' ' C ' ' A' ' 29' ' ' THR . 0.3 OUTLIER 162.26 81.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 0.0 110.997 179.946 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 29' ' ' THR . . . . . 0.676 ' C ' ' O ' ' A' ' 28' ' ' TYR . 54.7 m -6.48 -100.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.528 1.143 . . . . 0.0 110.327 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ASN . . . . . 0.491 ' HA ' ' CG2' ' A' ' 33' ' ' ILE . 1.0 OUTLIER -143.32 -48.67 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' HIS . . . . . 0.671 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.6 t60 -58.79 -39.78 82.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.578 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' GLY . . . . . 0.43 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -67.06 -58.82 7.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.489 1.118 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 1.03 HD11 HG13 ' A' ' 20' ' ' VAL . 2.9 tt -51.75 -22.81 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 38' ' ' HIS . 7.6 m -91.63 -47.31 7.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 1.162 . . . . 0.0 110.043 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -67.0 -15.68 63.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.276 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' LYS . . . . . 0.582 ' HD2' ' CE2' ' A' ' 28' ' ' TYR . 0.2 OUTLIER -90.45 -55.47 3.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.892 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LEU . . . . . 0.63 HD13 HG22 ' A' ' 20' ' ' VAL . 6.4 mt -71.94 -52.4 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 38' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 34' ' ' SER . 19.4 t60 170.18 125.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.57 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.3 mt -40.49 111.65 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 173.23 51.32 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 110.033 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 41' ' ' ILE . . . . . 0.671 HD11 ' HA ' ' A' ' 31' ' ' HIS . 11.4 mt -46.26 -34.41 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -44.54 90.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 43' ' ' THR . . . . . 0.62 HG23 ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -57.95 -41.82 83.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.416 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 44' ' ' VAL . . . . . 0.423 HG12 ' HE ' ' A' ' 48' ' ' ARG . 2.4 t -52.78 -44.51 47.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.221 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' GLU . . . . . 0.403 ' HA ' ' NE ' ' A' ' 48' ' ' ARG . 1.0 OUTLIER -52.86 -48.99 66.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 1.069 . . . . 0.0 110.255 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 43.5 m -61.6 -36.99 82.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' HIS . . . . . 0.708 ' ND1' HG21 ' A' ' 20' ' ' VAL . 57.1 m170 -62.53 -37.01 84.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.635 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 48' ' ' ARG . . . . . 0.47 ' HG2' ' CG2' ' A' ' 60' ' ' VAL . 13.1 mtt180 -55.28 -53.58 54.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.092 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 3.3 mtm -52.96 -34.43 55.68 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.407 1.067 . . . . 0.0 111.042 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 m-80 -72.95 -50.34 24.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' MET . . . . . 0.965 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.1 mtp -59.42 -47.8 84.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 111.075 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' MET . . . . . 0.522 ' SD ' HG23 ' A' ' 57' ' ' VAL . 36.9 mmt -64.1 -23.2 67.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.908 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.1 mtp180 -84.2 -48.42 9.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.15 . . . . 0.0 110.244 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -66.54 -56.7 9.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.363 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 55' ' ' LEU . . . . . 0.965 HD12 ' O ' ' A' ' 51' ' ' MET . 0.8 OUTLIER -66.32 -28.79 68.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.358 179.934 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 67.0 18.2 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' VAL . . . . . 0.536 HG23 ' N ' ' A' ' 58' ' ' HIS . 6.9 m -76.15 -150.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.23 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 58' ' ' HIS . . . . . 0.536 ' N ' HG23 ' A' ' 57' ' ' VAL . 3.8 m170 -98.51 -89.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.537 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 59' ' ' LYS . . . . . 0.4 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -120.38 -162.83 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 60' ' ' VAL . . . . . 0.47 ' CG2' ' HG2' ' A' ' 48' ' ' ARG . 3.0 t -65.83 -33.79 65.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.459 1.1 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 28.2 m -62.92 -57.64 10.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 110.426 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -35.19 62.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 63' ' ' LEU . . . . . 0.821 HD21 HD13 ' A' ' 21' ' ' LEU . 16.8 tp -65.03 -37.8 88.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 64' ' ' LEU . . . . . 0.467 ' N ' HD23 ' A' ' 64' ' ' LEU . 2.8 mt -54.55 -44.18 72.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 6.3 m-20 -68.03 -24.29 65.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.422 1.076 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -71.01 -54.6 10.63 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 67' ' ' ALA . . . . . 0.401 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -60.75 -56.6 19.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.261 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.5 mmt-85 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 110.302 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.408 HD13 ' HA ' ' A' ' 15' ' ' LEU . 4.5 mm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.535 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.7 ttm180 -76.64 -39.61 51.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -79.17 -7.53 58.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -90.28 -37.39 14.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.492 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 4.5 pt20 -68.53 -46.11 70.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 110.339 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.921 HG11 ' CE1' ' A' ' 47' ' ' HIS . 12.7 t -67.15 -55.3 18.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.899 HD13 HD21 ' A' ' 63' ' ' LEU . 9.7 tp -54.83 -18.74 5.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -79.13 -52.71 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.5 pp -71.95 -36.3 69.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.255 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.821 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -59.84 -44.56 94.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.215 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.487 ' HA ' HD12 ' A' ' 64' ' ' LEU . 4.9 t0 -56.43 -40.68 75.16 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -86.3 16.13 4.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.619 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 89.0 125.74 2.63 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.508 1.13 . . . . 0.0 110.963 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.619 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.4 OUTLIER 166.18 78.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.447 0.734 . . . . 0.0 111.043 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.7 m -45.46 -96.43 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.564 1.165 . . . . 0.0 110.443 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -141.74 -49.3 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -50.0 -40.65 45.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.591 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -72.41 -40.21 55.24 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.493 1.121 . . . . 0.0 110.942 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.76 ' CG2' HD22 ' A' ' 37' ' ' LEU . 10.6 mt -63.79 -38.81 83.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.503 0.767 . . . . 0.0 109.24 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.463 ' O ' ' C ' ' A' ' 38' ' ' HIS . 8.3 p -67.94 -28.14 67.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -84.68 -24.03 29.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.271 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 1.2 ttmt -91.28 -55.28 3.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.774 HD21 HG22 ' A' ' 20' ' ' VAL . 1.5 mp -75.56 -55.44 5.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.569 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.4 m170 157.64 147.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.581 1.176 . . . . 0.0 109.587 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pt -52.68 92.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -166.34 49.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.53 -25.23 4.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.79 -53.54 11.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -50.16 -37.6 35.39 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.095 . . . . 0.0 110.386 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.499 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.1 t -65.35 -42.42 93.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -48.08 -38.64 18.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.358 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 6.2 m -72.62 -35.38 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 110.37 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.921 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -74.14 -44.84 52.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.617 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 60' ' ' VAL . 20.3 mtp-105 -49.68 -43.66 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 110.275 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.4 mtt -62.63 -47.09 85.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.418 1.074 . . . . 0.0 111.024 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -66.12 -42.45 89.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.735 ' HG2' HD11 ' A' ' 63' ' ' LEU . 0.7 OUTLIER -52.52 -41.89 63.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.16 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 52' ' ' MET . . . . . 1.004 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.85 -38.22 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.977 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -74.2 -2.29 24.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.274 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -57.11 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.519 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.52 -19.39 23.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 52' ' ' MET . 1.7 mt-30 74.84 84.42 0.1 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 110.205 179.9 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.642 HG12 ' N ' ' A' ' 58' ' ' HIS . 97.8 t -128.34 -108.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.642 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER -159.78 -75.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.543 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.421 ' C ' ' SD ' ' A' ' 52' ' ' MET . 14.5 ttmt -123.94 168.95 12.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.554 HG21 ' HG2' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -54.5 -36.86 36.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.515 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 51.9 m -63.72 -55.37 23.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.375 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 13.6 mm-40 -62.19 -45.86 91.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 1.004 HD13 ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -64.78 -34.54 78.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.588 1.18 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.821 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.0 OUTLIER -53.35 -42.6 66.95 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.563 1.165 . . . . 0.0 109.246 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -68.77 -31.65 70.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.89 -53.03 61.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 108.302 -179.909 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -64.09 -36.28 83.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.1 ttt180 -64.09 -56.88 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 65.17 41.9 4.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.239 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 10.2 ttt -145.64 -50.63 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 16.1 mtm180 64.72 58.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 2.1 tp -114.16 -56.11 2.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.575 HG22 ' O ' ' A' ' 73' ' ' ILE . 79.0 mt 62.78 57.79 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.389 1.056 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -110.75 -61.29 1.7 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.177 . . . . 0.0 110.325 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 12.2 t80 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.991 179.917 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.775 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -65.78 -41.97 91.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.262 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.475 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 19.6 mp0 -87.41 -30.48 20.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.249 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.62 -30.52 69.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.428 1.08 . . . . 0.0 110.273 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.422 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.0 pt20 -86.54 -42.32 13.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.4 t -69.78 -34.87 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.939 HD13 HD21 ' A' ' 63' ' ' LEU . 2.9 tp -63.47 -59.66 4.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.09 -35.67 5.14 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.622 1.201 . . . . 0.0 109.224 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 37' ' ' LEU . 8.0 tt -77.96 -56.15 4.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.585 1.178 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.571 HG22 HD12 ' A' ' 21' ' ' LEU . 1.9 tt -50.54 -30.35 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.574 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 44.1 t0 -64.29 -55.78 19.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -58.21 -27.17 63.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.213 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.433 ' O ' ' HB2' ' A' ' 28' ' ' TYR . . . 145.56 -141.66 9.98 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.556 1.16 . . . . 0.0 110.951 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.574 ' CE2' ' HE3' ' A' ' 36' ' ' LYS . 45.3 m-85 62.66 67.6 0.7 Allowed 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.469 0.746 . . . . 0.0 111.041 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.445 ' C ' ' O ' ' A' ' 28' ' ' TYR . 82.3 m -34.86 -73.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -138.62 -61.72 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.684 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -59.05 -21.87 59.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.7 179.881 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -70.13 -44.33 60.91 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 110.961 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.558 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.6 mt -67.56 -21.87 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 0.767 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -77.0 -43.99 32.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.413 1.07 . . . . 0.0 110.003 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -84.9 -25.5 27.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.574 ' HE3' ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.64 -55.1 3.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 23' ' ' LEU . 4.5 tp -80.57 -51.87 8.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.28 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.635 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 20.4 t60 151.77 136.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.61 1.194 . . . . 0.0 109.606 179.9 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 34' ' ' SER . 12.0 mt -38.93 103.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.16 49.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.072 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.684 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.2 mt -57.25 -28.42 30.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.392 1.057 . . . . 0.0 109.227 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -72.0 -36.81 69.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -65.3 -43.39 91.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.416 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.415 HG21 ' HB ' ' A' ' 33' ' ' ILE . 54.6 t -58.94 -37.36 66.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -56.01 -49.06 74.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 26.8 m -65.35 -40.87 94.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 110.439 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 41.3 m170 -61.56 -35.14 76.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.597 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.696 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -57.76 -54.91 41.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.6 mtm -52.38 -31.91 36.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -74.23 -43.43 57.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.912 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.6 mtp -65.53 -45.28 84.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.963 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.526 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 31.6 mmt -67.86 -20.5 65.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.589 1.18 . . . . 0.0 110.959 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -82.66 -44.0 16.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 44.0 mmtt -75.47 -54.05 7.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.912 HD12 ' O ' ' A' ' 51' ' ' MET . 1.0 OUTLIER -66.22 -25.52 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.236 -179.909 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 59.64 27.12 16.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.526 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 3.7 m -86.7 -163.08 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.237 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.411 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.7 OUTLIER -80.44 -77.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.645 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.4 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -143.15 -155.51 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.747 ' O ' HD13 ' A' ' 64' ' ' LEU . 23.7 t -64.64 -29.22 46.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.518 HG23 ' N ' ' A' ' 62' ' ' GLU . 5.5 t -68.09 -54.44 18.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 110.334 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.518 ' N ' HG23 ' A' ' 61' ' ' THR . 12.7 tp10 -54.95 -46.14 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.939 HD21 HD13 ' A' ' 21' ' ' LEU . 23.3 tp -62.79 -40.72 98.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 109.323 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.747 HD13 ' O ' ' A' ' 60' ' ' VAL . 1.6 mp -50.24 -34.25 22.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.7 t30 -78.41 -28.0 46.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 63' ' ' LEU . 1.0 OUTLIER -65.0 -62.21 1.69 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.478 1.112 . . . . 0.0 108.389 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.574 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -51.93 -39.53 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.62 -57.25 8.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.327 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.89 48.6 0.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.346 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 1.8 ttt -132.06 -58.87 0.95 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 111.005 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.668 ' HD2' HD12 ' A' ' 72' ' ' LEU . 0.0 OUTLIER -179.33 -60.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.279 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 72' ' ' LEU . . . . . 0.668 HD12 ' HD2' ' A' ' 71' ' ' ARG . 0.1 OUTLIER -122.76 -85.65 0.65 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.266 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.489 HG23 ' N ' ' A' ' 74' ' ' GLU . 1.0 OUTLIER -156.92 -55.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.489 ' N ' HG23 ' A' ' 73' ' ' ILE . 0.2 OUTLIER 63.81 48.24 3.29 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 0.0 110.997 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.0 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.743 ' O ' HG23 ' A' ' 20' ' ' VAL . 30.5 mtp85 -64.93 -43.92 91.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 21' ' ' LEU . 19.6 mp0 -84.51 -8.38 58.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -90.59 -39.1 12.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.343 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -70.75 -41.59 71.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.342 179.936 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.954 HG11 ' CE1' ' A' ' 47' ' ' HIS . 20.1 t -69.15 -57.51 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.95 HD13 HD21 ' A' ' 63' ' ' LEU . 6.5 tp -54.16 -19.86 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.32 -52.31 9.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.796 HD22 ' HG2' ' A' ' 36' ' ' LYS . 4.5 pp -73.19 -33.59 65.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.875 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -66.19 -38.9 82.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.427 1.079 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.474 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.0 OUTLIER -59.33 -42.79 92.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.319 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -85.4 13.18 6.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.537 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 91.95 127.8 4.18 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.455 1.097 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.537 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.2 OUTLIER 166.93 79.11 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 0.76 . . . . 0.0 110.981 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 28' ' ' TYR . 22.0 m -41.73 -93.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.391 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -144.7 -48.64 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.623 ' HA ' HD11 ' A' ' 41' ' ' ILE . 4.9 p80 -49.26 -33.97 14.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 109.615 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -79.67 -42.32 11.59 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.626 HD13 HG13 ' A' ' 20' ' ' VAL . 3.4 mt -57.45 -31.33 38.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.386 0.698 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.457 ' O ' ' C ' ' A' ' 38' ' ' HIS . 56.5 p -71.57 -49.82 36.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.608 1.192 . . . . 0.0 110.013 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -75.77 -12.63 60.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.318 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.796 ' HG2' HD22 ' A' ' 23' ' ' LEU . 7.0 tttp -91.01 -58.88 2.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.743 HD11 HG22 ' A' ' 20' ' ' VAL . 20.3 mt -82.1 -51.12 8.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.187 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.552 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.2 m80 158.82 143.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.587 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 60.7 mt -44.15 105.56 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.436 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.6 58.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 109.976 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.623 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -61.44 -25.05 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mmtp -72.75 -54.48 8.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.436 HG22 ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -49.96 -33.08 16.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.46 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.1 t -66.55 -44.78 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -46.96 -41.51 16.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 16.7 m -68.47 -42.63 78.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 0.0 110.375 -179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.954 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -63.57 -46.78 84.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.636 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.478 ' HE ' HG23 ' A' ' 60' ' ' VAL . 60.1 mtp180 -47.45 -44.74 25.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.2 tpp -60.15 -38.89 84.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -76.41 -43.75 39.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.918 ' HG2' HD11 ' A' ' 63' ' ' LEU . 3.9 ttp -54.82 -43.96 73.43 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.901 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -74.43 -33.55 62.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.041 179.886 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.53 -3.35 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -55.58 3.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.585 1.178 . . . . 0.0 109.428 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.705 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.69 -13.85 33.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.894 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 68.78 79.72 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.705 ' CG2' HD12 ' A' ' 55' ' ' LEU . 87.7 t -121.4 -109.07 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.624 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -158.94 -77.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.604 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.411 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.4 OUTLIER -126.74 172.06 10.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.621 1.201 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.478 HG23 ' HE ' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -53.29 -44.98 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.365 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 33.3 p -58.34 -50.76 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -65.78 -50.91 63.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 110.252 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.95 HD21 HD13 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -59.53 -33.02 70.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.359 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.875 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.7 tp -58.13 -42.13 85.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.501 ' OD1' HD12 ' A' ' 73' ' ' ILE . 80.9 m-20 -67.98 -25.49 65.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -48.67 80.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 108.329 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.474 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -62.47 -44.59 96.02 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.343 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.88 -56.48 16.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.213 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 3.0 mtp180 61.24 53.18 3.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 7.0 mtt 60.43 47.27 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.979 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.6 mtt180 -106.68 -68.71 0.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 11.1 mt -141.83 53.72 1.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.501 HD12 ' OD1' ' A' ' 65' ' ' ASN . 11.2 tt -68.48 -22.36 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.639 1.212 . . . . 0.0 109.225 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -55.63 18.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 79.1 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 111.065 179.95 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.425 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.858 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -67.75 -49.21 63.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.23 -179.936 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.51 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 27.6 mp0 -86.74 -24.5 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.425 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 10.9 mtt-85 -65.46 -32.82 74.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.359 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -86.3 -38.41 17.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 16' ' ' ARG . 26.6 t -73.43 -39.53 54.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.595 1.184 . . . . 0.0 109.376 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.725 HD13 HD21 ' A' ' 63' ' ' LEU . 7.8 tp -60.87 -60.84 3.15 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 42.0 mttt -46.46 -37.24 7.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 37' ' ' LEU . 6.4 tt -75.66 -56.41 4.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.421 1.076 . . . . 0.0 109.258 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.536 HD13 ' CG1' ' A' ' 60' ' ' VAL . 1.1 tt -51.21 -25.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -69.52 -47.73 62.81 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -52.78 -42.06 64.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.467 1.104 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.615 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 135.16 92.82 0.41 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.442 1.089 . . . . 0.0 110.984 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.615 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 95.5 m-85 -164.11 70.03 0.19 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 0.774 . . . . 0.0 110.998 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.525 ' C ' ' O ' ' A' ' 28' ' ' TYR . 2.3 m -28.65 -79.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.328 -179.886 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m-20 -140.91 -56.29 0.5 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.613 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.3 t-80 -58.68 -17.96 26.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -76.44 -47.84 9.99 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.922 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.687 HG23 HD22 ' A' ' 37' ' ' LEU . 1.5 mt -67.52 -13.07 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.612 0.831 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.474 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -85.04 -47.04 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.405 1.066 . . . . 0.0 109.978 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -83.98 -23.81 30.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.601 1.188 . . . . 0.0 110.387 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.521 ' HE3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.82 -56.28 3.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.147 . . . . 0.0 109.319 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 23' ' ' LEU . 3.0 tp -79.29 -53.67 6.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.595 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 2.1 m170 156.04 135.46 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 109.575 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 34' ' ' SER . 1.1 pp -37.54 98.39 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -173.24 51.69 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.561 1.163 . . . . 0.0 110.033 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.613 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.7 mt -56.5 -28.4 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.237 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.16 -46.48 42.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.405 ' CB ' ' OG ' ' A' ' 40' ' ' SER . 3.1 m -50.93 -40.57 57.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.411 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.453 HG21 ' HB ' ' A' ' 33' ' ' ILE . 37.4 t -64.0 -43.3 97.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -44.72 -43.59 8.56 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.582 1.176 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.9 m -70.12 -34.59 73.28 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.48 1.112 . . . . 0.0 110.376 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.402 ' O ' ' SD ' ' A' ' 51' ' ' MET . 55.2 m170 -72.59 -32.52 66.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.559 -179.913 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.787 ' HD2' HG21 ' A' ' 60' ' ' VAL . 40.2 mtm180 -57.39 -53.27 60.07 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.507 1.129 . . . . 0.0 110.367 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -34.55 73.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.397 1.061 . . . . 0.0 111.013 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -64.94 -48.06 75.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.404 1.065 . . . . 0.0 109.269 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.886 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.9 mtp -59.08 -45.53 90.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.641 ' SD ' HG23 ' A' ' 57' ' ' VAL . 34.7 mmt -66.28 -16.53 64.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.417 1.073 . . . . 0.0 111.042 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.85 -44.45 9.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mmtp -71.89 -55.95 6.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.886 HD12 ' O ' ' A' ' 51' ' ' MET . 1.2 mp -69.81 -20.66 63.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.228 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 55.42 34.94 24.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.641 HG23 ' SD ' ' A' ' 52' ' ' MET . 17.1 m -93.12 -159.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -85.08 -86.09 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.56 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.415 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -126.81 -171.95 2.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.357 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.787 HG21 ' HD2' ' A' ' 48' ' ' ARG . 21.4 t -62.12 -38.81 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.3 m -56.74 -56.59 19.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.12 -30.23 66.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.409 1.068 . . . . 0.0 110.336 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.725 HD21 HD13 ' A' ' 21' ' ' LEU . 15.3 tp -71.59 -44.75 63.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.642 ' CD1' HG12 ' A' ' 60' ' ' VAL . 7.2 mp -48.83 -37.58 19.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -72.98 -31.66 64.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.464 1.102 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -57.99 -55.47 34.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.348 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -57.4 -37.82 73.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 34.4 ttt85 -59.32 -49.72 76.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 63.35 42.27 7.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.572 1.17 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 2.1 mtm -157.54 -43.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.992 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 22.8 mtp180 70.04 54.68 0.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.603 1.19 . . . . 0.0 110.344 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -106.88 -53.21 2.65 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.55 HG22 ' O ' ' A' ' 73' ' ' ILE . 40.8 mm 66.9 56.3 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.315 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.1 -61.52 1.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.065 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.686 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -64.08 -51.24 64.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mp0 -60.78 -50.17 74.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.32 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -62.4 -31.83 72.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.317 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -72.21 -56.06 6.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.686 HG23 ' O ' ' A' ' 16' ' ' ARG . 17.7 t -65.86 -39.67 85.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.874 HD22 HD11 ' A' ' 55' ' ' LEU . 25.3 tp -58.62 -33.98 70.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.401 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -61.52 -49.96 74.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.756 HD12 ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -72.33 -51.7 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.37 1.044 . . . . 0.0 109.37 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.714 HG12 HG13 ' A' ' 60' ' ' VAL . 1.4 tt -49.82 -32.76 7.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.414 0 O-C-N 124.492 1.12 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.413 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 35.1 t0 -64.82 -45.77 84.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.38 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.45 ' O ' ' NH2' ' A' ' 68' ' ' ARG . 0.5 OUTLIER -59.82 -55.71 30.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.254 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.609 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 142.21 121.56 1.69 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.555 1.159 . . . . 0.0 111.013 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.756 ' CE2' HD12 ' A' ' 23' ' ' LEU . 82.7 m-85 -160.08 -40.31 0.05 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.807 . . . . 0.0 110.94 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.5 OUTLIER 83.61 -54.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.538 ' OD1' HG23 ' A' ' 41' ' ' ILE . 1.9 m-20 175.08 -53.95 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.768 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -53.91 -47.05 71.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.659 1.225 . . . . 0.0 109.644 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -58.14 -49.45 75.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.485 1.116 . . . . 0.0 111.032 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.753 HG12 HD21 ' A' ' 23' ' ' LEU . 26.8 mt -52.49 -33.73 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.537 0.787 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.497 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.0 OUTLIER -72.98 -22.38 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.029 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -88.76 -29.68 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 23' ' ' LEU . 7.4 tttm -91.65 -52.87 4.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.253 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.555 ' CD1' ' NZ ' ' A' ' 36' ' ' LYS . 1.0 OUTLIER -83.76 -9.94 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.923 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.526 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 3.7 t-80 89.5 155.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.646 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.727 ' O ' HD12 ' A' ' 39' ' ' ILE . 2.0 pp -37.88 104.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.459 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER -176.92 46.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 109.94 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.768 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.7 mt -65.26 -36.11 76.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -60.51 -41.38 94.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.459 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.87 -39.32 88.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.411 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.434 HG22 HG21 ' A' ' 33' ' ' ILE . 55.1 t -55.02 -40.75 55.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.598 1.186 . . . . 0.0 109.361 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -56.9 -51.27 69.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 8.4 m -60.22 -30.89 69.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.477 ' ND1' HG21 ' A' ' 20' ' ' VAL . 67.2 m170 -71.8 -38.68 70.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.658 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.794 HH22 HD23 ' A' ' 63' ' ' LEU . 0.3 OUTLIER -50.87 -47.36 60.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 110.348 179.891 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.9 mtt -62.89 -41.2 99.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.048 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 74.4 m-20 -65.84 -42.49 90.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.512 ' HE2' ' CD2' ' A' ' 63' ' ' LEU . 3.7 mtp -61.79 -56.22 21.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 111.004 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.779 ' CE ' HD22 ' A' ' 63' ' ' LEU . 34.2 mmt -61.05 -13.58 17.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 111.027 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -74.08 -48.12 31.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.8 mmmp? -90.27 -45.82 8.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.874 HD11 HD22 ' A' ' 21' ' ' LEU . 1.5 mt -63.29 -59.79 4.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 13.1 mt-30 83.52 39.25 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.28 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.746 HG12 ' HB3' ' A' ' 62' ' ' GLU . 1.6 t -92.7 -141.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.441 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER -116.2 -71.93 0.72 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.449 ' O ' ' CB ' ' A' ' 63' ' ' LEU . 6.7 tttp -145.75 -151.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.771 ' O ' HD22 ' A' ' 64' ' ' LEU . 40.4 t -71.34 -36.75 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 15.1 m -65.05 -58.1 6.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.412 1.07 . . . . 0.0 110.399 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.746 ' HB3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -61.33 -47.44 85.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.255 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.794 HD23 HH22 ' A' ' 48' ' ' ARG . 20.3 tp -55.84 -36.98 68.11 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.771 HD22 ' O ' ' A' ' 60' ' ' VAL . 0.0 OUTLIER -60.16 -36.78 78.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.9 t30 -75.57 -14.79 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 109.268 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.74 -57.23 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.215 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.413 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -65.95 -52.26 51.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 0.0 109.267 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.523 ' NH2' ' CG ' ' A' ' 75' ' ' TYR . 16.4 tpp180 -62.1 -56.4 19.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 58.45 50.45 9.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -104.94 -68.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 111.011 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -150.76 -60.47 0.18 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 110.244 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -148.33 -73.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 9.5 tt -165.26 44.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -132.1 42.38 3.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.523 ' CG ' ' NH2' ' A' ' 68' ' ' ARG . 8.3 p90 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 111.037 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.89 -39.58 15.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 110.245 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.52 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 5.0 mp0 -81.21 -22.66 38.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.265 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.02 -50.55 14.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.27 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 6.1 pt20 -56.63 -47.71 79.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.948 HG22 HD21 ' A' ' 37' ' ' LEU . 85.3 t -68.28 -51.51 47.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.245 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.685 ' HA ' HG22 ' A' ' 24' ' ' ILE . 11.9 tp -55.91 -21.25 19.38 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 32.5 tttt -74.46 -51.02 16.03 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.618 1.199 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.764 HD13 HG12 ' A' ' 33' ' ' ILE . 3.9 pp -74.57 -32.3 62.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.737 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.6 OUTLIER -73.4 -34.2 42.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.544 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 1.2 t0 -58.18 -46.03 86.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.26 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -93.77 28.71 2.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 110.313 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 60.84 163.16 0.17 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.564 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 176.34 -44.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 0.772 . . . . 0.0 110.976 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.514 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.92 137.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 110.416 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -41.95 -36.29 1.06 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.434 1.084 . . . . 0.0 109.341 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.99 -50.05 74.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -71.29 -49.88 24.27 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.574 1.171 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.764 HG12 HD13 ' A' ' 23' ' ' LEU . 10.6 mt -47.88 -33.13 3.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.491 0.76 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.484 ' O ' ' C ' ' A' ' 38' ' ' HIS . 6.2 p -69.38 -45.25 69.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -65.08 -24.05 67.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.597 1.186 . . . . 0.0 110.336 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.535 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 5.5 tttt -91.77 -53.38 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.948 HD21 HG22 ' A' ' 20' ' ' VAL . 5.9 mp -90.3 24.9 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.484 ' C ' ' O ' ' A' ' 34' ' ' SER . 1.7 m80 60.47 145.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.52 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.429 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.1 mp -37.5 102.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.02 43.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.975 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.6 mt -51.48 -32.9 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -44.81 69.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.375 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.3 m -52.75 -41.02 63.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.416 HG21 ' CG2' ' A' ' 33' ' ' ILE . 2.3 t -59.47 -46.8 92.51 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -45.54 -42.9 11.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.573 1.171 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 2.5 m -71.46 -39.93 70.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 2.0 m80 -66.19 -33.5 75.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.631 1.207 . . . . 0.0 109.71 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.829 ' NE ' HG21 ' A' ' 60' ' ' VAL . 55.6 mtt180 -57.93 -53.79 54.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.361 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 13.8 ttm -55.58 -33.59 64.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.578 1.174 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 20.1 m120 -68.92 -47.11 66.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.53 ' HB2' ' HE3' ' A' ' 52' ' ' MET . 6.9 mtp -56.64 -48.26 77.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.909 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.53 ' HE3' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -58.75 -51.87 68.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 111.015 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.43 21.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.21 -57.19 2.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.801 ' CD1' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -89.71 -28.85 19.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 56' ' ' GLN . . . . . 0.512 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.2 mt-30 87.06 58.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.409 1.068 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.739 HG22 ' H ' ' A' ' 58' ' ' HIS . 2.4 p -112.81 -169.22 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.414 1.071 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.739 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.3 t60 -85.48 -77.87 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.562 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.58 -149.45 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.829 HG21 ' NE ' ' A' ' 48' ' ' ARG . 84.5 t -83.46 -26.17 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.5 p -64.65 -62.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.97 -20.63 17.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.349 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.801 HD13 ' CD1' ' A' ' 55' ' ' LEU . 1.6 tp -76.74 -43.73 36.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 109.297 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.518 HD13 ' O ' ' A' ' 60' ' ' VAL . 0.1 OUTLIER -52.8 -35.66 57.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.426 ' O ' ' N ' ' A' ' 69' ' ' ARG . 30.8 t30 -80.43 -24.51 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.461 ' HB2' HD12 ' A' ' 63' ' ' LEU . 12.6 m -68.3 -36.02 78.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 108.3 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.544 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -88.13 -49.94 6.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 1.062 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.444 ' CD ' ' HB2' ' A' ' 70' ' ' MET . 0.0 OUTLIER -65.45 -55.32 18.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER 67.85 65.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 179.948 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.444 ' HB2' ' CD ' ' A' ' 68' ' ' ARG . 0.0 OUTLIER -104.8 -50.92 3.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 173.43 -35.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.567 1.167 . . . . 0.0 110.352 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -171.34 -63.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.359 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.516 HG23 ' O ' ' A' ' 73' ' ' ILE . 3.5 tp -171.46 68.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -102.27 -49.43 3.9 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.473 1.108 . . . . 0.0 110.365 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 27.4 t80 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.553 1.158 . . . . 0.0 110.977 -179.99 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 2.3 mm? . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.589 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.9 OUTLIER -67.73 -46.97 70.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.949 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 20.8 mp0 -81.3 -24.0 37.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 3.4 mtt180 -65.09 -36.63 84.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.487 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 0.2 OUTLIER -75.97 -45.09 36.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.603 1.189 . . . . 0.0 110.348 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.703 HG22 ' CD2' ' A' ' 37' ' ' LEU . 17.3 t -70.28 -47.17 68.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.63 HD13 HD21 ' A' ' 63' ' ' LEU . 5.5 tp -56.75 -28.4 61.08 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -66.39 -53.61 33.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 1.035 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.2 pp -70.87 -49.78 42.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 1.035 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.7 tt -47.13 -28.89 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 0.0 109.266 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 65.0 t0 -72.88 -42.05 64.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' LEU . 7.5 tt0 -62.86 -57.75 9.77 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.565 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 147.75 118.78 1.05 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.584 1.177 . . . . 0.0 110.986 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.576 ' CE2' ' HB2' ' A' ' 23' ' ' LEU . 86.4 m-85 -165.2 -45.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 0.745 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 77.35 -77.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.143 . . . . 0.0 110.385 -179.903 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.408 ' HB3' HD13 ' A' ' 41' ' ' ILE . 19.1 m120 -152.46 -60.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 7.4 p80 -53.5 -29.47 36.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.586 1.179 . . . . 0.0 109.651 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -83.13 -39.87 9.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 0.0 111.088 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.872 HD11 HG13 ' A' ' 24' ' ' ILE . 5.5 mt -71.35 -10.45 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 109.358 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.533 ' O ' ' C ' ' A' ' 38' ' ' HIS . 54.7 p -87.3 -52.77 5.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -68.42 -20.88 64.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.277 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.495 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 37.3 tttm -92.45 -54.79 3.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.82 HD13 ' CD2' ' A' ' 23' ' ' LEU . 2.1 mp -94.93 28.48 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.351 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.533 ' C ' ' O ' ' A' ' 34' ' ' SER . 0.0 OUTLIER 59.7 149.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.102 . . . . 0.0 109.636 -179.909 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -37.91 117.98 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.539 1.149 . . . . 0.0 109.372 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 177.06 44.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.981 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.408 HD13 ' HB3' ' A' ' 30' ' ' ASN . 5.7 mt -59.82 -43.42 91.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.3 ttmt -62.95 -40.5 97.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 m -56.1 -39.22 71.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.628 1.205 . . . . 0.0 110.441 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.712 HG13 ' CE1' ' A' ' 47' ' ' HIS . 89.3 t -65.81 -31.45 53.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 0.0 109.392 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -57.42 -49.23 76.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.293 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 65.8 m -68.4 -49.62 58.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.432 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.712 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -58.62 -42.88 89.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 0.0 109.594 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.465 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.2 ttp180 -49.7 -45.6 49.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.359 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 49' ' ' MET . . . . . 0.416 ' HA ' HH21 ' A' ' 48' ' ' ARG . 1.3 ttt -60.25 -40.16 89.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 111.087 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 43.7 t-20 -56.09 -49.4 73.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.858 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.3 mpp? -58.8 -38.23 78.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.511 ' HE1' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -69.32 -14.92 63.2 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.28 -28.37 17.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.91 -54.43 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.416 1.072 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.858 HD12 ' O ' ' A' ' 51' ' ' MET . 2.6 mp -72.58 -23.65 60.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.372 1.045 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 65.07 19.15 11.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.231 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.569 HG13 ' CB ' ' A' ' 55' ' ' LEU . 6.8 m -71.03 -154.95 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.352 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.463 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.6 OUTLIER -106.46 -58.89 1.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.493 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -155.57 -154.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.465 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 64.2 t -68.47 -35.82 72.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 73.4 p -59.13 -55.61 32.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.45 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.5 tm-20 -66.99 -34.25 77.35 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.531 1.145 . . . . 0.0 110.249 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.668 ' CD1' HD22 ' A' ' 55' ' ' LEU . 42.0 tp -62.26 -45.13 94.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.603 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -54.64 -43.26 72.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -66.62 -20.78 66.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.262 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -80.88 -56.97 3.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.593 1.183 . . . . 0.0 108.357 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -66.46 -29.17 69.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.143 . . . . 0.0 109.232 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 64' ' ' LEU . 4.2 tpm_? -67.77 -61.89 1.67 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 110.259 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.477 ' O ' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER 176.1 -55.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -179.885 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.477 ' CB ' ' O ' ' A' ' 69' ' ' ARG . 0.0 OUTLIER 162.72 -26.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 110.977 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.06 -63.2 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 1.2 tp 176.1 -72.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.458 1.099 . . . . 0.0 109.359 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.743 HG23 ' O ' ' A' ' 73' ' ' ILE . 0.2 OUTLIER -175.36 48.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 109.344 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -22.34 13.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.253 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 41.8 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.954 -179.992 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.953 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -70.88 -48.32 54.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 110.373 179.912 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.441 ' HB3' ' SD ' ' A' ' 51' ' ' MET . 29.5 mp0 -78.07 -20.21 52.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 23.3 mtt180 -71.87 -46.63 57.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -66.54 -38.68 87.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 0.0 110.33 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.953 HG23 ' O ' ' A' ' 16' ' ' ARG . 28.1 t -64.45 -36.83 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.691 HD13 HD21 ' A' ' 63' ' ' LEU . 6.6 tp -69.96 -30.61 68.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -60.58 -56.75 17.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.199 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.691 HD11 HD13 ' A' ' 33' ' ' ILE . 3.9 pp -62.39 -40.83 97.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.258 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.622 ' O ' HD23 ' A' ' 64' ' ' LEU . 0.1 OUTLIER -57.93 -46.51 87.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.747 ' HB2' ' HB1' ' A' ' 67' ' ' ALA . 20.5 t70 -50.76 -38.31 47.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -94.85 27.74 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.528 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 71.54 134.75 0.14 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.554 1.158 . . . . 0.0 111.09 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 171.01 78.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.968 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.435 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 82.5 p -36.66 -91.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.374 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.488 ' CG ' HG23 ' A' ' 41' ' ' ILE . 1.4 t-20 -148.96 -49.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.715 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.8 OUTLIER -48.33 -34.28 10.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.532 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.412 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -75.1 -51.63 7.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.691 HD13 HD11 ' A' ' 23' ' ' LEU . 1.7 mt -47.78 -26.76 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.52 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.2 p -75.35 -49.98 17.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 110.039 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -19.79 65.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.286 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.424 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 30.6 tttt -92.15 -55.41 3.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.866 ' CD2' HG22 ' A' ' 20' ' ' VAL . 4.5 mp -96.15 30.31 2.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.626 1.204 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.52 ' CA ' ' O ' ' A' ' 34' ' ' SER . 1.1 t-160 59.1 151.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.605 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.509 ' O ' HG23 ' A' ' 39' ' ' ILE . 5.1 tp -37.69 105.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.412 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.18 41.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 110.06 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.715 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -57.53 -36.35 53.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -63.08 -43.1 99.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.408 HG22 ' CD2' ' A' ' 47' ' ' HIS . 12.1 m -57.27 -39.46 75.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.533 HG13 ' NE ' ' A' ' 48' ' ' ARG . 75.9 t -57.9 -42.02 81.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -53.44 -46.49 69.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.283 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.0 m -72.81 -43.55 62.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.623 1.202 . . . . 0.0 110.399 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.497 ' HB2' HH21 ' A' ' 48' ' ' ARG . 2.1 m-70 -61.51 -33.99 74.75 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.576 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.841 ' NH2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -60.7 -56.74 17.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.578 1.174 . . . . 0.0 110.325 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -47.57 -34.09 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 111.03 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -67.69 -43.94 78.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.209 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.728 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.7 tpp -67.37 -54.77 17.63 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 111.012 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.834 ' HA ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -49.39 -34.96 17.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.982 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.84 -19.31 30.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.576 1.173 . . . . 0.0 110.357 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.13 -52.2 9.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.765 HD13 HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.55 -8.37 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 109.319 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 91.8 mt-30 66.97 19.29 10.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 110.246 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.838 HG11 ' HB2' ' A' ' 63' ' ' LEU . 1.6 p -66.02 -151.71 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.274 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.772 ' N ' HG13 ' A' ' 57' ' ' VAL . 5.1 t-80 -114.97 -61.91 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.626 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -145.59 -149.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.469 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.6 t -80.27 -32.29 13.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 11.1 m -62.52 -63.09 1.33 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 0.0 110.35 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.717 ' HB3' HG22 ' A' ' 57' ' ' VAL . 1.0 OUTLIER -59.84 -29.77 68.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.838 ' HB2' HG11 ' A' ' 57' ' ' VAL . 23.2 tp -74.99 -36.04 62.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.386 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 24' ' ' ILE . 2.1 mt -54.37 -39.71 67.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -73.19 -31.41 64.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 109.222 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -58.08 -58.45 8.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 108.246 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.747 ' HB1' ' HB2' ' A' ' 25' ' ' ASP . . . -57.42 -35.42 70.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.2 mpp_? -65.98 -54.56 24.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.206 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.57 40.67 31.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 110.302 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 4.6 mmt -116.39 -80.1 0.6 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 110.914 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.8 ttt180 -175.19 -68.69 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 110.205 -179.918 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -141.38 51.71 1.57 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.344 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.77 HG23 ' HE1' ' A' ' 75' ' ' TYR . 2.6 mp 64.15 57.71 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 -78.77 -43.0 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.77 ' HE1' HG23 ' A' ' 73' ' ' ILE . 2.3 p90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.94 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.811 ' N ' HD23 ' A' ' 15' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.629 ' O ' HG23 ' A' ' 20' ' ' VAL . 3.6 mpt_? -56.85 -49.16 76.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.51 ' CG ' ' SD ' ' A' ' 51' ' ' MET . 24.2 mp0 -75.2 -36.13 61.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.07 . . . . 0.0 110.252 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -55.74 -43.72 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.416 1.072 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 2.4 pt20 -68.13 -34.34 76.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 1.012 HG22 HD21 ' A' ' 37' ' ' LEU . 58.3 t -76.58 -47.5 29.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 63' ' ' LEU . 0.4 OUTLIER -54.45 -23.1 14.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.9 tttt -74.81 -54.24 7.67 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 109.394 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 3.6 pp -70.37 -46.33 64.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.352 179.881 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.786 HG13 HD11 ' A' ' 33' ' ' ILE . 2.0 tt -49.23 -36.42 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.445 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 5.6 t0 -64.9 -42.09 95.05 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.88 -58.26 8.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.622 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 145.87 119.48 1.22 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.622 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 68.2 m-85 -162.31 -41.39 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.932 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.485 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.1 m 81.11 -77.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -156.17 -65.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.646 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.5 t60 -49.58 -24.17 2.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.618 1.199 . . . . 0.0 109.718 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -85.53 -49.27 4.44 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.786 HD11 HG13 ' A' ' 24' ' ' ILE . 2.1 mt -53.33 -42.71 48.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.494 0.761 . . . . 0.0 109.263 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 38' ' ' HIS . 1.4 m -69.81 -38.94 76.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.986 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -23.38 64.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 30.7 tttm -91.4 -54.99 3.68 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 1.012 HD21 HG22 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -73.13 -54.98 7.12 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 0.9 OUTLIER 160.5 135.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.653 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' HIS . 6.1 mt -38.23 106.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.097 . . . . 0.0 109.349 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.58 56.32 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.529 1.143 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.646 HD11 ' HA ' ' A' ' 31' ' ' HIS . 4.9 mt -52.89 -27.72 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.231 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 27.3 tttt -70.35 -44.06 68.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.068 . . . . 0.0 109.398 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.479 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.37 -43.0 96.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 18.3 t -62.36 -32.45 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.223 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.58 -47.73 81.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 77.5 m -64.22 -46.18 84.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 110.415 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.414 ' O ' ' SD ' ' A' ' 51' ' ' MET . 58.5 m170 -53.62 -41.22 66.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.503 1.127 . . . . 0.0 109.564 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 1.036 ' HG3' HG23 ' A' ' 60' ' ' VAL . 3.9 tmm_? -56.25 -52.14 65.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.367 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' MET . . . . . 0.413 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 4.4 ttm -50.1 -31.17 12.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.574 1.171 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -74.9 -27.08 60.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.75 ' HB3' HD22 ' A' ' 63' ' ' LEU . 1.2 mpp? -83.07 -15.59 50.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.955 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.454 ' CE ' ' O ' ' A' ' 59' ' ' LYS . 18.7 mmt -89.97 -26.39 20.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.572 1.17 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 8.8 ttt85 -91.84 -27.25 18.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.78 -57.77 3.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.809 HD13 HD13 ' A' ' 63' ' ' LEU . 2.1 mp -82.19 -0.17 43.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.0 109.207 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 57.18 20.32 5.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.357 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.584 HG23 ' HB2' ' A' ' 55' ' ' LEU . 48.5 t -78.17 169.21 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.544 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -76.88 -77.11 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.465 1.103 . . . . 0.0 109.535 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.454 ' O ' ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -125.8 -163.22 1.19 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 1.036 HG23 ' HG3' ' A' ' 48' ' ' ARG . 2.2 t -71.55 -34.76 53.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.397 1.06 . . . . 0.0 109.281 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 4.9 m -59.01 -55.05 40.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.382 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.487 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 4.4 tp10 -60.95 -35.68 77.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 21' ' ' LEU . 5.4 tp -75.4 -26.05 58.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.706 HD12 HG12 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -60.03 -43.68 95.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.303 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -75.23 -27.81 59.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 22.5 m -60.65 -58.63 7.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.33 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.766 ' HB2' HD22 ' A' ' 21' ' ' LEU . . . -60.34 -38.5 83.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.937 HH21 ' N ' ' A' ' 73' ' ' ILE . 9.5 ttt85 -62.46 -55.19 29.99 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.137 . . . . 0.0 110.302 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 50.64 33.65 8.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.62 ' HG2' HD13 ' A' ' 72' ' ' LEU . 0.0 OUTLIER -145.42 -53.32 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.093 . . . . 0.0 111.025 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 68.59 59.9 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 110.316 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 72' ' ' LEU . . . . . 0.62 HD13 ' HG2' ' A' ' 70' ' ' MET . 1.7 mp -107.05 -50.91 3.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.235 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.937 ' N ' HH21 ' A' ' 68' ' ' ARG . 0.5 OUTLIER 48.26 24.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.608 1.193 . . . . 0.0 109.351 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.41 ' N ' ' C ' ' A' ' 72' ' ' LEU . 10.0 mt-10 -78.53 -65.82 0.94 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 111.054 -179.988 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.708 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -57.97 -56.31 23.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 110.233 -179.894 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.564 ' HA ' ' CD2' ' A' ' 47' ' ' HIS . 3.2 mp0 -65.09 -41.47 94.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 ttm180 -63.95 -28.97 70.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.46 ' OE1' HD23 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -69.04 -49.31 58.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 110.364 179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -72.19 -42.57 66.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 1.025 ' CD1' HD21 ' A' ' 63' ' ' LEU . 9.8 tp -55.56 -24.92 35.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.336 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -71.75 -52.92 15.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.89 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.3 pp -70.4 -44.07 68.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.181 . . . . 0.0 109.253 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.89 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -46.62 -38.79 3.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.54 -36.47 73.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 109.357 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.588 ' OE1' ' CE2' ' A' ' 28' ' ' TYR . 2.8 tm-20 -63.91 -59.05 4.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 0.0 110.309 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.567 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 146.95 113.65 0.78 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.588 ' CE2' ' OE1' ' A' ' 26' ' ' GLU . 68.4 m-85 -166.37 -39.88 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 0.792 . . . . 0.0 111.02 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.452 HG22 ' OD1' ' A' ' 30' ' ' ASN . 18.4 m 70.43 -79.02 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.406 1.066 . . . . 0.0 110.349 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.452 ' OD1' HG22 ' A' ' 29' ' ' THR . 14.2 m120 -150.59 -65.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.283 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 t60 -48.1 -32.66 7.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.51 -44.18 9.69 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.623 HD11 HG13 ' A' ' 24' ' ' ILE . 8.6 mt -64.28 -26.4 40.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.514 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.3 p -70.15 -49.18 53.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.017 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -66.5 -20.76 66.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.704 ' HD3' HD22 ' A' ' 23' ' ' LEU . 69.2 tttt -91.81 -55.18 3.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.396 1.06 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.569 HD22 HG13 ' A' ' 20' ' ' VAL . 6.6 mp -93.42 26.65 2.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.34 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.514 ' CA ' ' O ' ' A' ' 34' ' ' SER . 0.1 OUTLIER 59.78 149.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.6 -179.912 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.434 ' C ' ' O ' ' A' ' 38' ' ' HIS . 1.1 tp -36.93 108.71 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.095 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.482 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.2 OUTLIER -175.08 51.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.506 1.129 . . . . 0.0 109.939 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.404 HG23 ' HB3' ' A' ' 30' ' ' ASN . 6.8 mt -67.4 -30.61 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -69.34 -42.6 75.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.479 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -57.21 -37.85 72.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.482 HG23 ' O ' ' A' ' 40' ' ' SER . 65.9 t -61.99 -41.03 89.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -52.17 -47.17 65.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 40.3 m -73.72 -49.52 25.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 110.427 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.564 ' CD2' ' HA ' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -54.24 -41.38 68.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.588 HH12 ' NZ ' ' A' ' 59' ' ' LYS . 25.1 ttp180 -55.75 -51.04 68.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 mtp -46.28 -37.92 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 111.022 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -72.07 -32.73 67.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.572 ' HG2' HD11 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -70.75 -42.65 70.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 111.006 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.824 ' HE1' HD13 ' A' ' 63' ' ' LEU . 30.2 mmt -56.19 -42.81 77.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 -75.71 -19.76 58.85 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.51 1.131 . . . . 0.0 110.258 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.516 ' HB3' HD23 ' A' ' 55' ' ' LEU . 0.1 OUTLIER -68.28 -57.28 6.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 1.019 HD11 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.7 -15.19 30.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 179.926 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 56' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' MET . 13.9 mt-30 74.49 36.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.925 HG21 ' HB2' ' A' ' 63' ' ' LEU . 23.3 m -84.54 -135.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.232 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.625 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.8 t-80 -135.27 -51.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.534 -179.889 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.588 ' NZ ' HH12 ' A' ' 48' ' ' ARG . 3.2 tttp -150.55 -158.61 0.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.323 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.705 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.7 t -70.07 -34.89 61.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 86.5 m -62.43 -57.65 10.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 0.0 110.353 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -58.2 -51.49 69.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 1.025 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -58.92 -40.8 85.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.502 1.127 . . . . 0.0 109.365 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.705 ' CD1' HG12 ' A' ' 60' ' ' VAL . 2.8 mt -49.44 -37.33 25.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.206 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -72.95 -29.27 62.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.423 1.077 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -59.85 -57.54 12.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.67 1.231 . . . . 0.0 108.341 -179.948 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.71 64.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.458 1.098 . . . . 0.0 109.252 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.459 ' O ' HG21 ' A' ' 73' ' ' ILE . 1.7 tmm_? -57.41 -17.14 11.42 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -155.3 53.56 0.62 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.481 1.113 . . . . 0.0 110.261 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -165.0 -41.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 8.2 tpm_? -75.04 -67.83 0.61 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.475 1.11 . . . . 0.0 110.315 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 72' ' ' LEU . . . . . 0.599 ' O ' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER -174.9 -56.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.599 HG22 ' O ' ' A' ' 72' ' ' LEU . 1.7 tp 49.16 35.3 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -166.08 47.55 0.08 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 15.5 p90 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 179.953 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.637 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.7 OUTLIER -57.86 -51.8 68.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.314 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 29.1 mp0 -70.41 -18.09 63.02 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.295 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.5 -42.14 25.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -69.65 -32.81 71.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 1.003 HG22 HD11 ' A' ' 37' ' ' LEU . 65.6 t -74.8 -58.53 4.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 63' ' ' LEU . 21.4 tp -50.68 -25.66 4.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -50.64 40.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.824 ' CD2' HD21 ' A' ' 37' ' ' LEU . 4.3 pp -77.81 -21.04 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.725 HG22 HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -73.22 -44.3 55.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.32 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.465 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 4.4 t0 -58.54 -47.28 84.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.488 ' O ' ' CD2' ' A' ' 75' ' ' TYR . 0.3 OUTLIER -61.88 -55.18 32.43 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.569 1.168 . . . . 0.0 110.352 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.637 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.33 103.58 0.28 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.467 1.104 . . . . 0.0 110.952 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.637 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 4.7 m-85 -163.06 68.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.483 0.755 . . . . 0.0 110.996 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.593 ' C ' ' O ' ' A' ' 28' ' ' TYR . 46.8 m -21.44 -91.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -147.13 -54.48 0.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.791 ' HA ' HD11 ' A' ' 41' ' ' ILE . 19.3 t-160 -49.03 -29.25 4.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.639 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.465 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -72.52 -48.95 21.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.629 1.205 . . . . 0.0 111.056 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.864 HD13 HG13 ' A' ' 20' ' ' VAL . 2.8 mt -52.85 -25.58 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 109.36 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -77.71 -39.77 43.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.938 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -84.99 -16.12 41.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.624 ' CD ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -90.86 -58.51 2.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.635 1.209 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 1.003 HD11 HG22 ' A' ' 20' ' ' VAL . 14.9 mt -83.2 -49.92 8.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.594 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 2.8 t-80 152.99 142.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.698 -179.929 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 38' ' ' HIS . 2.8 mp -39.67 100.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -172.27 45.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.999 179.939 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.791 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.3 mt -50.24 -33.92 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.335 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.94 -41.29 82.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.5 OUTLIER -57.85 -39.11 76.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.373 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.507 ' CG2' HG21 ' A' ' 33' ' ' ILE . 2.5 t -57.95 -50.19 78.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.08 -39.87 9.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' THR . . . . . 0.483 ' O ' ' CG ' ' A' ' 49' ' ' MET . 6.5 m -74.17 -35.99 64.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.133 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 8.4 m-70 -72.4 -32.83 66.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.677 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.547 ' NE ' HG21 ' A' ' 60' ' ' VAL . 23.7 mtt180 -59.23 -57.19 14.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 49' ' ' MET . . . . . 0.483 ' CG ' ' O ' ' A' ' 46' ' ' THR . 17.9 ptp -53.49 -37.27 62.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 111.077 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.438 ' N ' ' HG3' ' A' ' 49' ' ' MET . 6.7 m-80 -67.98 -35.27 78.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.593 1.183 . . . . 0.0 109.338 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.656 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -69.64 -21.22 63.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.614 ' CE ' HD12 ' A' ' 63' ' ' LEU . 31.6 mmt -89.68 -18.69 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.88 -32.26 16.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 110.25 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 7.5 mmmt -82.17 -55.55 4.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 51' ' ' MET . 1.9 mp -77.15 -4.77 46.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.406 1.066 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 52.6 mt-30 48.94 44.82 22.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.33 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.55 HG12 ' N ' ' A' ' 58' ' ' HIS . 48.4 t -105.99 169.04 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.55 ' N ' HG12 ' A' ' 57' ' ' VAL . 14.3 t-80 -66.22 -85.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.585 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.539 ' HB3' HG22 ' A' ' 61' ' ' THR . 0.0 OUTLIER -122.84 -175.17 3.1 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.922 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.588 ' O ' HD12 ' A' ' 64' ' ' LEU . 30.9 t -62.85 -36.38 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.539 HG22 ' HB3' ' A' ' 59' ' ' LYS . 2.6 t -55.31 -49.61 71.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.432 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.478 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -65.77 -16.83 64.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 21' ' ' LEU . 2.7 mt -76.63 -47.18 23.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.588 HD12 ' O ' ' A' ' 60' ' ' VAL . 7.1 mp -56.15 -36.15 67.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 69' ' ' ARG . 1.0 OUTLIER -79.71 -20.34 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 7.2 m -74.33 -59.91 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 108.3 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -54.2 -47.04 72.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -58.94 5.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.341 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 70' ' ' MET . 1.6 tpt180 176.63 -68.77 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.248 179.927 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.502 ' CB ' ' O ' ' A' ' 69' ' ' ARG . 0.0 OUTLIER 160.28 41.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.926 -179.993 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.8 -43.92 52.12 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.414 1.071 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 77.6 62.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.902 HD12 ' N ' ' A' ' 74' ' ' GLU . 2.6 pp -132.48 -45.95 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 0.0 109.269 -179.934 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.902 ' N ' HD12 ' A' ' 73' ' ' ILE . 2.1 tt0 77.34 69.48 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 110.297 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.488 ' CD2' ' O ' ' A' ' 26' ' ' GLU . 3.9 t80 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.927 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 19' ' ' GLN . 4.0 mm? . . . . . 0 N--CA 1.451 -0.407 0 N-CA-C 109.38 -0.6 . . . . 0.0 109.38 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.81 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.2 OUTLIER -56.22 -49.26 74.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.447 ' CA ' ' SD ' ' A' ' 51' ' ' MET . 3.1 mp0 -65.9 -54.03 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.79 -33.72 68.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.32 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 15' ' ' LEU . 2.6 tp-100 -63.66 -53.11 56.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.433 179.882 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 1.122 HG11 ' CE1' ' A' ' 47' ' ' HIS . 5.9 t -68.0 -50.8 55.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.317 179.903 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 63' ' ' LEU . 25.9 tp -52.1 -24.13 6.42 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.6 -54.16 15.36 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.551 1.157 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.577 ' HB2' ' CE1' ' A' ' 28' ' ' TYR . 1.3 pp -73.76 -39.95 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.939 HG13 HD11 ' A' ' 33' ' ' ILE . 1.2 tt -50.66 -40.73 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.477 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 12.8 t0 -64.26 -43.36 95.12 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.453 1.095 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -71.66 -5.06 30.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 0.0 110.328 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.514 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 79.65 123.49 0.43 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' A' ' 23' ' ' LEU . 6.6 m-85 -152.16 -47.28 0.11 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.525 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.5 m 84.51 149.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 110.434 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m120 -43.12 -29.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.358 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.406 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -78.17 -42.98 29.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.079 . . . . 0.0 109.644 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -70.52 -48.73 34.78 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.939 HD11 HG13 ' A' ' 24' ' ' ILE . 3.4 mt -52.49 -50.33 39.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.397 0.704 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.468 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 11.7 p -65.57 -33.77 76.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.01 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 7.4 tm-20 -68.87 -29.78 68.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD13 ' A' ' 37' ' ' LEU . 2.5 tttp -90.98 -54.01 4.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.224 -179.938 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.622 HD13 ' HD3' ' A' ' 36' ' ' LYS . 0.6 OUTLIER -73.26 -56.77 4.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.57 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.4 p80 157.48 155.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 109.513 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.518 ' O ' HG23 ' A' ' 39' ' ' ILE . 3.8 tp -60.15 104.61 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.872 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 1.8 t -179.01 50.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.48 1.112 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.6 mt -46.89 -32.13 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 45' ' ' GLU . 0.5 OUTLIER -64.52 -48.06 76.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 109.253 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -56.32 -35.6 67.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.426 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.773 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.4 t -63.33 -42.68 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.413 ' O ' ' HB3' ' A' ' 48' ' ' ARG . 29.5 mm-40 -52.74 -35.24 55.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.251 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 92.1 m -63.98 -51.41 64.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.45 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 1.122 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -63.43 -32.72 74.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.626 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.964 HH21 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -53.73 -45.0 70.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.449 1.093 . . . . 0.0 110.302 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 ttt -62.71 -40.03 95.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 111.02 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -63.45 -49.02 75.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.242 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.934 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -61.24 -40.62 94.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.94 -8.55 56.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -90.48 -37.05 14.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 12.5 mmtp -90.21 -38.56 13.38 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.339 1.024 . . . . 0.0 109.25 -179.91 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.934 HD12 ' O ' ' A' ' 51' ' ' MET . 1.3 mt -79.63 -35.4 39.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 54.7 mt-30 65.01 38.2 6.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 110.338 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.566 HG21 ' HG ' ' A' ' 63' ' ' LEU . 10.7 m -96.32 -153.49 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.449 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.4 OUTLIER -101.53 -76.98 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.67 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -142.4 -161.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.77 HG22 ' CZ ' ' A' ' 48' ' ' ARG . 98.0 t -56.65 -50.98 71.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.361 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 17.4 m -52.12 -50.61 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -64.37 -34.95 79.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -66.97 -46.63 74.05 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.384 179.885 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.61 HD13 ' O ' ' A' ' 60' ' ' VAL . 3.8 mp -50.0 -37.62 33.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -72.01 -28.12 63.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.395 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -69.01 -61.2 1.89 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 108.286 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -59.15 -21.25 59.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.387 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.9 mtt85 -80.12 -58.04 3.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.56 1.162 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 18.9 mtt180 64.73 58.5 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 110.314 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 39.0 mtt 65.32 57.61 0.91 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.09 30.85 5.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 65.39 31.09 10.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 109.333 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.71 HG23 ' O ' ' A' ' 73' ' ' ILE . 0.4 OUTLIER 45.01 26.74 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.35 -179.959 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.446 ' CG ' ' N ' ' A' ' 75' ' ' TYR . 13.1 pt-20 -134.91 -45.46 0.72 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.446 ' N ' ' CG ' ' A' ' 74' ' ' GLU . 2.8 t80 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 111.028 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.503 ' O ' ' CB ' ' A' ' 19' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.63 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.2 mpt_? -66.61 -34.54 78.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.421 ' O ' ' HE1' ' A' ' 51' ' ' MET . 0.1 OUTLIER -63.62 -57.17 10.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.265 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 82.7 mtt180 -70.2 -34.41 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.503 ' CB ' ' O ' ' A' ' 15' ' ' LEU . 38.1 tp60 -54.82 -42.34 71.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 0.0 110.237 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.978 HG22 ' CD2' ' A' ' 37' ' ' LEU . 87.2 t -75.97 -28.79 19.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 1.101 HD21 ' CD2' ' A' ' 63' ' ' LEU . 0.2 OUTLIER -63.5 -37.8 88.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.232 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.48 -45.81 74.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.901 HD12 ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -71.1 -58.86 3.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.873 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.619 HG22 ' HA ' ' A' ' 21' ' ' LEU . 6.1 tt -46.01 -34.52 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 16.1 t0 -62.65 -44.5 96.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.423 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.5 OUTLIER -58.79 -52.63 64.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.33 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.556 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 139.97 122.84 1.97 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.458 1.099 . . . . 0.0 111.014 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.901 ' CZ ' HD12 ' A' ' 23' ' ' LEU . 93.1 m-85 -164.47 -40.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 0.806 . . . . 0.0 111.013 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.78 -75.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 110.343 179.913 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.462 ' HB3' HG23 ' A' ' 41' ' ' ILE . 9.7 m120 -161.15 -52.79 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.549 ' HA ' HD11 ' A' ' 41' ' ' ILE . 2.2 p80 -56.36 -44.49 80.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.644 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -63.11 -50.51 62.62 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.413 1.071 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.523 HG12 HD21 ' A' ' 23' ' ' LEU . 11.1 mt -57.7 -17.05 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.593 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.1 p -88.48 -45.94 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 110.009 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.6 -28.45 63.82 Favored 'General case' 0 C--N 1.323 -0.566 0 O-C-N 124.545 1.153 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.7 ' HD3' HD13 ' A' ' 23' ' ' LEU . 9.4 tttp -93.57 -52.54 4.44 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.978 ' CD2' HG22 ' A' ' 20' ' ' VAL . 1.3 tp -91.62 24.62 3.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.593 ' CA ' ' O ' ' A' ' 34' ' ' SER . 44.6 m-70 58.14 153.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.557 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.41 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.5 mt -38.61 112.28 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.846 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.1 OUTLIER -176.72 51.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.998 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.549 HD11 ' HA ' ' A' ' 31' ' ' HIS . 17.7 mt -78.76 -32.1 15.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.425 1.078 . . . . 0.0 109.313 179.907 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -67.67 -52.28 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.515 HG21 ' OG ' ' A' ' 40' ' ' SER . 6.1 t -55.58 -35.62 65.99 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 1.169 . . . . 0.0 110.473 179.904 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.846 HG23 ' O ' ' A' ' 40' ' ' SER . 43.6 t -59.29 -41.72 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -53.91 -48.25 70.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.07 . . . . 0.0 110.366 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.8 m -69.93 -38.53 76.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.555 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -64.89 -40.97 95.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.519 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.66 ' HD2' HG23 ' A' ' 60' ' ' VAL . 23.9 ttp180 -52.67 -45.74 66.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.418 1.074 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.55 -21.54 60.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.1 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.0 t-20 -70.04 -55.88 8.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.352 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.743 ' HG3' HD11 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.53 -12.38 61.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.455 ' HG3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -72.7 -41.29 65.45 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.501 1.125 . . . . 0.0 110.951 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 1.7 ttt180 -88.53 -15.13 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.164 . . . . 0.0 110.357 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 5.5 mmtm -91.19 -56.29 3.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.561 1.163 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.625 HD23 ' O ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -77.82 -21.25 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 40.7 mt-30 70.48 84.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.666 HG21 ' HA ' ' A' ' 63' ' ' LEU . 1.3 p -147.13 -174.36 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.628 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.6 t60 -94.72 -74.88 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.598 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.404 ' O ' ' N ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -140.69 -175.19 4.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.66 HG23 ' HD2' ' A' ' 48' ' ' ARG . 59.4 t -50.7 -38.45 17.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 87.8 m -59.79 -54.38 46.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 110.351 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB3' HG22 ' A' ' 57' ' ' VAL . 24.5 tp10 -70.76 -30.07 66.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 1.101 ' CD2' HD21 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -61.06 -48.81 80.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.095 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.486 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.6 OUTLIER -56.55 -43.29 79.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.346 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -62.74 -21.75 66.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.428 1.08 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.22 -55.13 5.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.294 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -58.14 -43.81 87.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.91 -35.13 79.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.27 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 12.1 mtp180 -61.47 -14.04 25.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 110.354 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.404 ' O ' ' CB ' ' A' ' 71' ' ' ARG . 2.5 mtt -114.78 -84.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.581 1.176 . . . . 0.0 110.991 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.48 ' CG ' ' O ' ' A' ' 71' ' ' ARG . 4.4 ttp180 164.79 79.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 110.336 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 3.6 mp -128.75 38.88 3.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.785 HG22 ' HB2' ' A' ' 75' ' ' TYR . 12.8 mm -104.51 -63.93 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.234 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 62.44 55.06 2.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.411 1.069 . . . . 0.0 110.331 -179.877 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.785 ' HB2' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.3 mt . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.373 -0.602 . . . . 0.0 109.373 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.695 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.81 -55.56 10.79 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 110.298 179.9 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.458 ' CG ' ' HG3' ' A' ' 51' ' ' MET . 2.1 mp0 -77.14 -15.47 59.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 110.269 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 15.6 mtm-85 -77.87 -45.47 24.16 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.538 1.149 . . . . 0.0 110.359 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.432 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 23.6 pt20 -73.6 -45.27 54.11 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.573 1.17 . . . . 0.0 110.261 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.858 HG22 HD11 ' A' ' 37' ' ' LEU . 65.7 t -61.56 -57.98 9.63 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.566 1.166 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.926 HD11 HD22 ' A' ' 63' ' ' LEU . 13.3 tp -51.18 -29.97 15.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -66.34 -57.3 7.77 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.534 1.146 . . . . 0.0 109.252 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 1.058 HD12 ' N ' ' A' ' 24' ' ' ILE . 2.9 pp -68.24 -41.62 80.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 1.058 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -57.72 -39.7 71.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.507 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 18.8 t0 -54.95 -42.77 72.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.83 -41.78 51.57 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.466 1.104 . . . . 0.0 110.219 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.403 ' O ' ' HA ' ' A' ' 24' ' ' ILE . . . 164.1 -111.81 0.48 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 36' ' ' LYS . 21.9 m-85 57.28 63.57 1.84 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 0.735 . . . . 0.0 111.009 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' TYR . 70.9 p -32.91 -62.85 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.372 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.465 ' O ' ' CG2' ' A' ' 33' ' ' ILE . 14.0 m120 -164.12 -43.38 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.428 1.08 . . . . 0.0 109.306 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 28.0 t-80 -65.14 -45.15 86.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.56 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.14 31.56 Favored Glycine 0 CA--C 1.532 1.124 0 O-C-N 124.418 1.074 . . . . 0.0 110.918 -179.887 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.746 HD11 HG13 ' A' ' 20' ' ' VAL . 14.7 tt -48.81 -37.41 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 0.809 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.433 ' O ' ' C ' ' A' ' 38' ' ' HIS . 5.6 p -64.39 -41.38 96.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -75.36 -15.7 60.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 110.328 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 28' ' ' TYR . 51.0 tttt -89.87 -59.07 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.296 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.858 HD11 HG22 ' A' ' 20' ' ' VAL . 10.0 mt -78.8 -52.49 8.28 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.472 1.108 . . . . 0.0 109.344 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.582 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.6 m80 157.14 139.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.15 . . . . 0.0 109.605 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.451 ' O ' HG23 ' A' ' 39' ' ' ILE . 1.0 OUTLIER -43.04 103.01 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.468 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.3 OUTLIER 177.99 54.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.054 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.405 HG23 ' HB3' ' A' ' 30' ' ' ASN . 8.2 mt -45.51 -32.15 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -66.0 -44.86 83.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.449 1.093 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.526 ' O ' ' CE1' ' A' ' 47' ' ' HIS . 0.6 OUTLIER -58.34 -40.97 83.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.575 HG22 ' CD1' ' A' ' 33' ' ' ILE . 2.4 t -54.35 -41.77 54.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.44 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -55.01 -48.32 73.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 7.7 m -53.61 -34.97 60.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.085 . . . . 0.0 110.406 179.875 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.526 ' CE1' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -73.39 -35.73 65.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.579 -179.944 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.722 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -48.56 -44.7 36.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.3 ttp -71.68 -39.98 69.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 111.084 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 71.3 m-20 -56.34 -48.59 76.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.575 1.172 . . . . 0.0 109.263 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.811 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.2 mtp -56.55 -43.61 80.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.978 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.425 ' HE3' ' HG ' ' A' ' 63' ' ' LEU . 32.7 mmt -75.42 -4.15 37.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 111.014 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.65 -42.1 10.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.122 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 2.0 mmpp? -89.28 -49.06 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.811 HD12 ' O ' ' A' ' 51' ' ' MET . 1.5 mp -69.82 -54.16 14.84 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' GLN . . . . . 0.497 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.5 mt-30 86.08 35.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 110.233 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.767 HG12 ' HG2' ' A' ' 62' ' ' GLU . 1.5 t -87.72 -144.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.484 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -106.79 -84.67 0.51 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.468 1.105 . . . . 0.0 109.558 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.428 ' HD2' ' NH1' ' A' ' 48' ' ' ARG . 0.1 OUTLIER -135.16 -165.6 1.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.251 -179.908 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.739 HG13 HG12 ' A' ' 24' ' ' ILE . 78.3 t -59.5 -52.56 59.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.09 -45.66 52.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.324 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.767 ' HG2' HG12 ' A' ' 57' ' ' VAL . 5.0 tp10 -59.26 -47.89 83.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 110.262 -179.885 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.926 HD22 HD11 ' A' ' 21' ' ' LEU . 4.6 mt -59.13 -33.75 71.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.234 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.603 HD22 ' O ' ' A' ' 24' ' ' ILE . 2.3 mt -62.95 -30.33 71.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.441 ' OD1' ' CG ' ' A' ' 71' ' ' ARG . 10.2 t30 -90.03 -6.78 55.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 26.3 m -90.19 -60.39 1.94 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 108.307 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.507 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -61.26 -54.7 40.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.422 1.076 . . . . 0.0 109.332 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.446 ' HD3' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER -63.7 -55.99 19.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.196 -179.938 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 17.8 ttt180 65.61 59.76 0.75 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.535 1.147 . . . . 0.0 110.329 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.446 ' CB ' ' HD3' ' A' ' 68' ' ' ARG . 0.0 OUTLIER -149.71 -44.74 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 111.045 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.441 ' CG ' ' OD1' ' A' ' 65' ' ' ASN . 37.0 mtp180 65.79 58.64 0.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.541 1.15 . . . . 0.0 110.26 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 72' ' ' LEU . . . . . 0.471 ' O ' HD12 ' A' ' 72' ' ' LEU . 0.5 OUTLIER 172.16 77.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 -179.942 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 17.5 tt -127.48 -48.27 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 61.54 39.67 14.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.582 1.176 . . . . 0.0 110.32 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 15.7 t80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.433 1.083 . . . . 0.0 111.001 -179.96 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 26.8 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 20' ' ' VAL . 6.2 mpt_? -61.56 -54.9 36.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.425 ' HB3' ' HG3' ' A' ' 51' ' ' MET . 10.2 mp0 -79.89 -31.44 40.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.312 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 9.3 mtt180 -53.49 -33.08 52.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -87.95 -35.28 17.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 0.0 110.336 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.8 t -71.8 -44.17 68.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 1.091 HD21 HD22 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -60.51 -62.25 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttp -45.65 -36.86 5.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.872 HD22 HD13 ' A' ' 33' ' ' ILE . 5.0 tt -75.95 -57.11 4.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.636 ' O ' HD21 ' A' ' 64' ' ' LEU . 1.5 tt -44.37 -38.15 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.598 ' HA ' HD23 ' A' ' 64' ' ' LEU . 30.7 m-20 -60.35 -50.71 72.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.529 ' OE1' ' CG ' ' A' ' 75' ' ' TYR . 28.7 tp10 -47.93 -23.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 110.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.61 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 110.89 92.99 2.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.579 1.174 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -165.27 70.35 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.757 . . . . 0.0 110.968 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.54 ' C ' ' O ' ' A' ' 28' ' ' TYR . 16.4 m -25.11 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.546 1.154 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -135.81 -48.61 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.37 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -59.84 -23.54 63.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.4 1.062 . . . . 0.0 109.571 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.86 -52.85 4.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.562 1.164 . . . . 0.0 110.95 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.872 HD13 HD22 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -52.06 -47.15 43.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 0.757 . . . . 0.0 109.335 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 38' ' ' HIS . 4.0 m -61.81 -37.65 85.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 109.975 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -59.45 -35.68 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 110.239 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.676 ' CD ' HD11 ' A' ' 23' ' ' LEU . 8.0 mttt -91.56 -44.45 9.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.605 1.191 . . . . 0.0 109.334 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.731 HD21 HG22 ' A' ' 20' ' ' VAL . 3.5 mp -88.39 24.95 1.77 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.49 ' N ' ' O ' ' A' ' 34' ' ' SER . 69.0 t60 58.98 152.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.451 1.094 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.46 ' O ' HG23 ' A' ' 39' ' ' ILE . 0.7 OUTLIER -39.37 113.37 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 109.275 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.98 47.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.455 ' N ' ' OG ' ' A' ' 34' ' ' SER . 2.4 mt -55.25 -34.63 33.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.324 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.37 -46.05 71.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.9 m -51.52 -37.21 48.21 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.576 1.172 . . . . 0.0 110.35 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.487 HG21 ' CG2' ' A' ' 33' ' ' ILE . 34.6 t -67.19 -38.04 80.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.841 ' HG3' HH21 ' A' ' 48' ' ' ARG . 48.7 tt0 -48.82 -45.9 41.1 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 110.337 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 50.3 m -66.74 -43.97 82.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.435 ' O ' ' SD ' ' A' ' 51' ' ' MET . 66.3 m170 -57.68 -42.05 82.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.666 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.841 HH21 ' HG3' ' A' ' 45' ' ' GLU . 49.5 mtm180 -52.31 -50.68 61.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 110.304 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -50.9 -37.23 42.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.928 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -66.43 -48.17 70.86 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.504 ' HB3' HD11 ' A' ' 63' ' ' LEU . 1.6 mpp? -64.1 -55.1 24.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.396 1.06 . . . . 0.0 110.987 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.524 ' SD ' HG23 ' A' ' 57' ' ' VAL . 35.5 mmt -51.13 -27.38 8.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 37.5 ttp85 -91.2 -38.16 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -58.83 3.18 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.452 1.095 . . . . 0.0 109.251 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.655 HD21 HD11 ' A' ' 21' ' ' LEU . 1.3 mp -71.27 -23.61 62.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.348 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 8.1 mt-30 65.17 31.93 10.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.329 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.531 HG23 ' N ' ' A' ' 58' ' ' HIS . 10.0 m -88.02 -149.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.531 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -107.14 -77.94 0.59 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.48 -162.73 1.26 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.641 HG23 ' HD2' ' A' ' 48' ' ' ARG . 79.5 t -64.13 -35.09 72.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.424 ' HA ' HD12 ' A' ' 64' ' ' LEU . 8.0 m -61.39 -56.26 22.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.107 . . . . 0.0 110.454 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -60.84 -33.25 72.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 1.091 HD22 HD21 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -60.73 -45.92 92.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.636 HD21 ' O ' ' A' ' 24' ' ' ILE . 12.5 mt -54.93 -40.55 70.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -68.32 -19.93 64.71 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.527 1.142 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -74.74 -55.25 6.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.562 1.164 . . . . 0.0 108.351 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.497 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.98 -45.78 92.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -52.13 -28.68 18.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 110.346 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.91 -37.38 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 2.0 mtt -68.64 -35.41 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.929 -179.922 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 34.1 mtt180 62.71 52.93 2.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 27.9 mt -131.44 47.27 2.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.434 HG22 ' HB2' ' A' ' 75' ' ' TYR . 3.6 mm -69.24 -48.28 69.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 65.25 57.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.529 ' CG ' ' OE1' ' A' ' 26' ' ' GLU . 0.4 OUTLIER . . . . . 0 C--N 1.323 -0.576 0 O-C-N 124.573 1.17 . . . . 0.0 111.073 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.407 ' O ' ' HG2' ' A' ' 19' ' ' GLN . 6.8 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.482 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 0.0 OUTLIER -72.94 -47.71 43.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.485 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 15.4 mp0 -77.86 -35.77 50.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -55.58 -37.61 68.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.482 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 2.8 pt20 -75.16 -35.23 61.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.81 HG22 HD11 ' A' ' 37' ' ' LEU . 79.8 t -75.53 -50.46 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.845 HD21 HD11 ' A' ' 63' ' ' LEU . 0.2 OUTLIER -51.19 -32.76 24.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mttt -64.99 -57.07 9.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.734 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.4 pp -68.37 -53.42 24.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.734 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.3 tt -41.96 -41.46 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.98 -44.91 94.2 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -63.91 -58.53 6.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.25 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.647 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.63 115.48 0.71 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.609 1.193 . . . . 0.0 111.038 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.647 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 83.9 m-85 -164.43 70.24 0.18 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.568 0.805 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.713 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.0 OUTLIER -19.93 -66.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.414 179.916 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.713 ' H ' HG23 ' A' ' 29' ' ' THR . 4.2 m-80 -167.47 -56.48 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.713 ' HA ' HD11 ' A' ' 41' ' ' ILE . 3.5 p-80 -56.2 -24.09 39.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.455 1.097 . . . . 0.0 109.463 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -73.87 -44.32 31.37 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.391 1.057 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.745 HD13 HG13 ' A' ' 20' ' ' VAL . 3.2 mt -60.55 -23.54 28.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 0.748 . . . . 0.0 109.234 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -71.33 -50.86 28.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.063 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -67.97 -9.75 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.56 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.1 OUTLIER -90.62 -49.62 6.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.084 . . . . 0.0 109.292 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.81 HD11 HG22 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -120.07 44.04 2.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.329 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.466 ' N ' ' O ' ' A' ' 34' ' ' SER . 76.6 m80 59.99 152.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.533 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 mp -40.73 124.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.237 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.18 45.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.586 1.179 . . . . 0.0 110.024 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.713 HD11 ' HA ' ' A' ' 31' ' ' HIS . 8.2 mt -56.65 -39.28 62.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 13.1 mttt -64.78 -41.1 96.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 109.217 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.871 HG22 ' CD2' ' A' ' 47' ' ' HIS . 3.3 m -57.61 -35.32 70.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.466 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.546 HG22 HG21 ' A' ' 33' ' ' ILE . 69.5 t -62.38 -46.2 96.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.437 ' O ' ' HG3' ' A' ' 48' ' ' ARG . 4.1 tt0 -51.67 -36.69 47.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 110.401 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 3.3 m -82.99 -34.22 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.871 ' CD2' HG22 ' A' ' 43' ' ' THR . 7.2 m-70 -69.41 -49.23 57.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.621 1.201 . . . . 0.0 109.582 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.507 ' CD ' ' N ' ' A' ' 49' ' ' MET . 0.0 OUTLIER -54.44 -47.71 72.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 110.239 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 49' ' ' MET . . . . . 0.507 ' N ' ' CD ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -52.68 -40.18 62.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -63.57 -37.74 88.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.279 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.919 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -67.16 -27.57 67.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.51 ' SD ' HG23 ' A' ' 57' ' ' VAL . 28.6 mmt -70.58 -33.86 71.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 27.2 mtt180 -81.68 -44.45 17.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.67 -59.81 4.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 63' ' ' LEU . 1.0 OUTLIER -68.93 -20.49 64.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 63.65 33.42 13.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.219 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.658 HG21 ' HB2' ' A' ' 63' ' ' LEU . 12.4 m -92.77 -146.49 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.556 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.3 m170 -110.76 -83.41 0.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.657 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.43 -174.59 3.21 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.104 . . . . 0.0 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.0 t -54.15 -32.74 23.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.664 ' HA ' HD12 ' A' ' 64' ' ' LEU . 6.0 m -66.07 -51.16 60.69 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.115 . . . . 0.0 110.389 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.421 ' CB ' ' HB2' ' A' ' 58' ' ' HIS . 8.2 tp10 -62.78 -37.93 88.62 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.417 1.073 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 55' ' ' LEU . 12.0 tp -67.06 -36.73 82.66 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.574 1.171 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.664 HD12 ' HA ' ' A' ' 61' ' ' THR . 3.6 mt -53.99 -44.8 71.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -65.41 -31.36 72.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -56.95 14.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 108.358 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.89 -45.66 91.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 109.221 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 88.3 mtt180 -55.8 -43.34 76.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.329 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 59.1 50.86 7.62 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER 62.49 53.02 2.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.531 ' HB3' HG23 ' A' ' 73' ' ' ILE . 0.0 OUTLIER -84.73 -56.62 3.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.588 1.18 . . . . 0.0 110.318 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 1.6 mp 72.33 67.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.47 1.106 . . . . 0.0 109.218 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.531 HG23 ' HB3' ' A' ' 71' ' ' ARG . 0.2 OUTLIER -106.09 -30.41 2.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 58.68 49.86 9.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 0.0 110.325 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 4.3 t80 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 110.991 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.557 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -56.57 -54.51 45.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.165 . . . . 0.0 110.32 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.6 mp0 -60.13 -49.5 77.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.431 1.082 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ttt180 -56.89 -32.97 66.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 110.339 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -50.45 69.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.708 HG21 ' CD2' ' A' ' 47' ' ' HIS . 2.6 t -68.62 -48.33 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.963 ' CD1' HD21 ' A' ' 63' ' ' LEU . 5.6 tp -52.88 -20.64 3.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.59 -54.26 6.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.622 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.2 pp -71.13 -43.54 67.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.611 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -53.44 -47.32 59.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.503 ' OD2' ' HB1' ' A' ' 67' ' ' ALA . 0.2 OUTLIER -56.21 -38.22 70.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 0.0 109.323 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -89.26 25.02 2.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.524 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 78.11 128.75 0.48 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.556 1.16 . . . . 0.0 110.961 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.567 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.44 79.42 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 111.007 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 72.9 p -42.74 -94.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.449 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.565 ' ND2' HG23 ' A' ' 41' ' ' ILE . 3.1 m-20 -141.62 -56.83 0.48 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -45.57 -31.06 1.67 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.68 -41.08 13.44 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.574 HD13 ' CG1' ' A' ' 20' ' ' VAL . 2.7 mt -63.81 -24.88 36.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.544 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -73.36 -52.15 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.09 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -67.13 -18.77 65.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 110.281 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD22 ' A' ' 23' ' ' LEU . 33.4 tttp -92.74 -55.81 3.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.7 ' CD2' HG22 ' A' ' 20' ' ' VAL . 6.4 mp -98.31 31.97 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.544 ' CA ' ' O ' ' A' ' 34' ' ' SER . 17.3 m-70 60.36 141.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.433 1.083 . . . . 0.0 109.604 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.644 ' H ' HD12 ' A' ' 39' ' ' ILE . 4.7 mp -37.19 119.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.905 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.407 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.2 OUTLIER 179.88 44.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.5 1.125 . . . . 0.0 110.048 -179.924 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.565 HG23 ' ND2' ' A' ' 30' ' ' ASN . 10.2 mm -52.85 -39.46 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.225 -179.89 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -63.44 -45.49 90.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.407 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 1.0 OUTLIER -52.79 -35.84 57.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.71 HG13 ' CE1' ' A' ' 47' ' ' HIS . 48.4 t -64.89 -38.51 82.94 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -51.13 -46.97 62.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.2 m -76.6 -46.41 26.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.335 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.71 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -52.23 -41.82 63.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.608 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.47 ' O ' ' HG2' ' A' ' 52' ' ' MET . 11.1 ttm105 -58.57 -57.15 14.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.257 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -41.4 -30.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 111.0 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 27.8 m-20 -83.53 -44.06 15.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 109.389 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.45 ' HE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -58.82 -24.73 62.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 0.0 111.029 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.883 ' HE1' HD13 ' A' ' 63' ' ' LEU . 24.1 mmt -80.37 -49.46 11.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -1.19 11.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -91.12 -62.24 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 55' ' ' LEU . 0.1 OUTLIER -90.9 -9.6 45.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.198 . . . . 0.0 109.261 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 56' ' ' GLN . . . . . 0.51 ' N ' ' O ' ' A' ' 52' ' ' MET . 8.9 mt-30 69.88 61.31 0.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.236 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.823 HG11 ' HA ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -119.97 152.85 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -79.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.586 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.405 ' O ' ' HB3' ' A' ' 63' ' ' LEU . 17.9 tttt -128.1 -147.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 74.5 t -77.65 -33.88 19.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.369 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 61' ' ' THR . . . . . 0.548 HG23 ' N ' ' A' ' 62' ' ' GLU . 3.7 t -62.7 -57.85 9.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.602 1.189 . . . . 0.0 110.474 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 62' ' ' GLU . . . . . 0.548 ' N ' HG23 ' A' ' 61' ' ' THR . 0.3 OUTLIER -62.78 -36.76 84.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.351 179.836 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.963 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -63.36 -44.68 94.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 61' ' ' THR . 7.5 mt -50.74 -41.29 56.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 69' ' ' ARG . 44.9 m-20 -67.25 -26.67 66.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 109.366 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.413 ' HB2' HG11 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -68.95 -34.62 75.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.555 1.159 . . . . 0.0 108.349 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.503 ' HB1' ' OD2' ' A' ' 25' ' ' ASP . . . -88.26 -48.6 7.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.725 ' HG2' HG21 ' A' ' 73' ' ' ILE . 0.0 OUTLIER -68.06 -55.02 14.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.419 1.074 . . . . 0.0 110.326 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER 64.05 57.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.567 ' HB3' HD11 ' A' ' 73' ' ' ILE . 2.6 tpp -125.55 -71.29 0.71 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.529 1.143 . . . . 0.0 111.016 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.425 ' H ' HD11 ' A' ' 73' ' ' ILE . 0.0 OUTLIER -170.67 -67.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 72' ' ' LEU . . . . . 0.594 ' C ' HD12 ' A' ' 73' ' ' ILE . 0.4 OUTLIER -121.91 -73.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.725 HG21 ' HG2' ' A' ' 68' ' ' ARG . 1.4 mp 71.77 65.74 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.14 -19.8 64.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.43 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.44 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.72 -46.79 68.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.953 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.532 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 23.5 mp0 -81.41 -23.77 37.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.157 . . . . 0.0 110.26 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.43 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.51 -33.74 74.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.548 ' HG3' HG23 ' A' ' 20' ' ' VAL . 8.7 pt20 -77.46 -40.59 42.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.359 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 1.032 HG22 HD11 ' A' ' 37' ' ' LEU . 43.1 t -76.63 -52.34 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.411 179.873 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.852 HD13 HD21 ' A' ' 63' ' ' LEU . 9.4 tp -50.15 -34.46 22.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.387 1.054 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.97 -56.51 18.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.396 1.06 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.755 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.8 pp -68.37 -43.59 77.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.755 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.4 OUTLIER -49.51 -27.54 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.448 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 74.3 m-20 -75.2 -46.17 35.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.25 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -61.13 -54.12 48.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.554 1.159 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.634 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 148.09 109.43 0.54 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.545 1.153 . . . . 0.0 110.968 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.634 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -164.35 69.12 0.17 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 0.751 . . . . 0.0 111.042 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.604 ' C ' ' O ' ' A' ' 28' ' ' TYR . 20.9 p -19.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.482 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -149.67 -51.04 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.218 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.597 ' HA ' HD11 ' A' ' 41' ' ' ILE . 66.2 t60 -59.63 -23.86 63.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 0.0 109.591 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -71.8 -49.61 22.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.811 HD13 HG13 ' A' ' 20' ' ' VAL . 5.6 mt -58.14 -31.01 40.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 109.357 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -68.91 -38.93 79.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.424 1.078 . . . . 0.0 110.015 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.45 -10.09 54.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.188 -179.884 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.671 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -90.78 -60.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.611 1.195 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 1.032 HD11 HG22 ' A' ' 20' ' ' VAL . 3.3 mt -86.83 -47.17 9.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.615 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 13.1 t60 153.31 144.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.614 1.196 . . . . 0.0 109.592 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.447 ' H ' HD12 ' A' ' 39' ' ' ILE . 3.6 mp -39.82 107.24 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 109.212 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.449 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.1 OUTLIER -173.41 41.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.03 179.922 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.597 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.5 mt -48.13 -38.93 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -41.23 97.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.449 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -57.32 -44.15 83.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 110.399 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.437 HG13 ' CE1' ' A' ' 47' ' ' HIS . 54.8 t -55.61 -38.0 48.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -54.82 -50.57 68.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.252 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 76.8 m -73.21 -43.12 61.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.177 . . . . 0.0 110.446 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.585 ' NE2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -52.96 -43.2 66.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.653 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.547 ' HG3' HG23 ' A' ' 60' ' ' VAL . 4.6 tmm_? -59.11 -47.65 84.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 49' ' ' MET . . . . . 0.415 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 0.6 OUTLIER -46.0 -37.97 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 111.035 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.402 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 73.7 m-20 -66.5 -43.57 84.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.967 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -60.48 -33.15 72.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 111.012 179.939 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.621 ' SD ' HG23 ' A' ' 57' ' ' VAL . 29.8 mmt -70.74 -29.96 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.64 -24.51 25.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 110.321 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -85.47 -55.64 3.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.21 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.967 HD12 ' O ' ' A' ' 51' ' ' MET . 1.1 mp -75.02 -18.83 60.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 67.05 17.07 10.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.47 1.107 . . . . 0.0 110.345 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.741 HG21 ' HB2' ' A' ' 63' ' ' LEU . 29.5 m -75.35 -134.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.604 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.2 OUTLIER -129.14 -70.33 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 109.564 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.84 -155.89 0.71 Allowed 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.388 1.055 . . . . 0.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.547 HG23 ' HG3' ' A' ' 48' ' ' ARG . 87.9 t -72.0 -31.09 39.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.244 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.3 m -64.73 -59.09 4.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.393 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -56.72 -43.16 80.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.852 HD21 HD13 ' A' ' 21' ' ' LEU . 3.7 tp -63.99 -43.13 96.63 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.711 HD21 ' O ' ' A' ' 24' ' ' ILE . 3.8 mt -48.57 -35.44 13.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.343 179.899 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -74.34 -31.21 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 66' ' ' CYS . . . . . 0.472 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -57.48 -55.53 33.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 108.331 179.914 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -66.91 -51.18 58.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.378 1.048 . . . . 0.0 109.356 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.509 ' HA ' HD11 ' A' ' 73' ' ' ILE . 0.6 OUTLIER -50.75 -21.56 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -120.23 40.32 3.49 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.32 -53.71 3.15 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.454 1.096 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.04 -76.59 0.08 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.1 . . . . 0.0 110.256 179.933 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 72' ' ' LEU . . . . . 0.572 HD23 ' HB2' ' A' ' 74' ' ' GLU . 0.5 OUTLIER -136.37 -51.29 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.509 HD11 ' HA ' ' A' ' 68' ' ' ARG . 3.0 pt 44.7 27.37 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 74' ' ' GLU . . . . . 0.572 ' HB2' HD23 ' A' ' 72' ' ' LEU . 1.0 OUTLIER -67.26 -57.74 6.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 110.233 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 5.8 t80 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.925 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LEU . . . . . 0.417 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 4.4 mm? . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.77 -42.1 64.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.572 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 1.9 mp0 -83.26 -31.42 26.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.338 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.417 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 35.1 mtt-85 -63.7 -42.88 97.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.279 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' GLN . . . . . 0.499 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.1 pt20 -67.1 -45.91 75.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 0.815 HG22 ' CD2' ' A' ' 37' ' ' LEU . 90.7 t -71.5 -35.65 57.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.259 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 63' ' ' LEU . 16.0 tp -62.35 -61.57 2.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 62.5 tttt -44.17 -38.51 3.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.596 1.185 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 37' ' ' LEU . 9.2 tt -75.57 -56.16 4.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.697 HG23 ' CD1' ' A' ' 64' ' ' LEU . 2.6 tt -51.2 -26.62 5.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.459 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.4 OUTLIER -64.85 -60.52 2.98 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -51.92 -20.29 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.416 179.884 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.58 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 138.39 -150.91 21.27 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.919 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' CZ ' ' CE ' ' A' ' 36' ' ' LYS . 3.4 m-85 73.29 71.18 0.12 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.542 0.79 . . . . 0.0 110.995 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.662 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -36.36 -62.46 0.45 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.423 1.077 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.662 ' H ' HG23 ' A' ' 29' ' ' THR . 9.0 m-80 -155.76 -53.28 0.09 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.901 ' HA ' HD11 ' A' ' 41' ' ' ILE . 21.5 t60 -58.51 -19.17 35.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.538 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -81.61 -48.37 5.91 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.574 1.171 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.634 HD13 HD22 ' A' ' 23' ' ' LEU . 1.0 OUTLIER -60.81 -16.39 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 0.746 . . . . 0.0 109.307 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.473 ' OG ' HD13 ' A' ' 39' ' ' ILE . 0.5 OUTLIER -84.5 -44.89 13.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -83.12 -21.62 33.58 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 110.348 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.615 ' HD3' HD11 ' A' ' 23' ' ' LEU . 6.7 tttm -91.07 -56.33 3.21 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.429 1.081 . . . . 0.0 109.36 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 23' ' ' LEU . 4.9 tp -80.83 -53.61 6.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.584 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER 156.69 138.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.42 1.075 . . . . 0.0 109.614 179.911 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' OG ' ' A' ' 34' ' ' SER . 40.6 mm -40.73 103.81 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 109.197 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.45 ' O ' HG22 ' A' ' 43' ' ' THR . 0.1 OUTLIER -179.35 52.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.007 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.901 HD11 ' HA ' ' A' ' 31' ' ' HIS . 28.9 mt -61.01 -29.94 46.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -70.54 -37.49 74.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.45 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -64.62 -35.59 81.49 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.485 1.116 . . . . 0.0 110.389 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 70.2 t -68.06 -31.52 52.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.416 1.072 . . . . 0.0 109.202 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -59.07 -55.85 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.6 m -61.68 -36.57 81.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.605 1.191 . . . . 0.0 110.431 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.673 ' CE1' ' SD ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -70.1 -42.72 72.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.534 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.577 ' HG3' HG23 ' A' ' 60' ' ' VAL . 16.0 ttp-105 -45.64 -42.93 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.6 mtt -67.2 -43.73 81.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ASN . . . . . 0.401 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 10.3 m-20 -50.52 -43.44 55.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.822 ' HB3' HD11 ' A' ' 63' ' ' LEU . 3.6 mtp -57.9 -49.05 78.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.6 1.188 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 33.5 mmt -67.01 -6.47 17.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 -179.896 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.46 -39.2 12.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.406 1.066 . . . . 0.0 110.322 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 26.3 mmtt -91.16 -49.83 6.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.83 HD22 HD21 ' A' ' 63' ' ' LEU . 1.1 mt -69.65 -37.57 76.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.239 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' GLN . . . . . 0.408 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.2 mt-30 66.17 27.92 10.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.508 HG13 ' HB3' ' A' ' 55' ' ' LEU . 4.4 m -90.47 -160.34 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 59' ' ' LYS . 18.5 t-80 -108.87 105.88 15.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.518 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.429 ' O ' ' O ' ' A' ' 58' ' ' HIS . 13.6 tttt 47.69 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.577 HG23 ' HG3' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -73.03 -22.01 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 7.0 m -55.97 -52.11 65.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.435 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.2 tp10 -64.17 -23.01 67.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 110.32 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 21' ' ' LEU . 4.6 mt -68.02 -44.61 76.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.697 ' CD1' HG23 ' A' ' 24' ' ' ILE . 5.1 mp -57.85 -39.47 77.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -78.88 -11.57 60.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.274 -179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 23.1 m -86.62 -60.18 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 108.25 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -52.82 -33.43 49.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.67 -46.74 9.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 59.93 50.22 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 110.352 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 1.5 tmt? -89.08 -68.87 0.74 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.602 1.189 . . . . 0.0 111.015 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.62 -55.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.259 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -166.51 38.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.399 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 3.4 tt -51.33 -42.74 27.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 54.01 44.05 29.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.574 ' HB3' HD23 ' A' ' 64' ' ' LEU . 2.2 t80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 2.4 tt . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 47' ' ' HIS . 3.5 mmt180 -61.03 -55.34 33.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 110.308 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 9.6 mp0 -67.87 -10.95 57.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -88.8 -36.32 16.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.12 . . . . 0.0 110.233 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 21.1 pt20 -88.09 -39.21 14.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 110.261 -179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' VAL . . . . . 1.03 HG13 HD11 ' A' ' 33' ' ' ILE . 72.6 t -68.39 -46.16 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.821 HD13 HD21 ' A' ' 63' ' ' LEU . 7.5 tp -59.34 -57.67 11.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.73 -42.78 5.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.791 ' C ' HD23 ' A' ' 23' ' ' LEU . 1.9 tt -75.48 -56.61 4.53 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.594 1.184 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.608 HG22 HD12 ' A' ' 21' ' ' LEU . 1.5 tt -48.28 -28.1 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.248 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ASP . . . . . 0.883 ' O ' HD11 ' A' ' 72' ' ' LEU . 4.0 t70 -67.76 -48.45 66.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.36 179.861 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.49 ' O ' ' CE2' ' A' ' 75' ' ' TYR . 0.6 OUTLIER -63.78 -33.59 76.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.247 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLY . . . . . 0.55 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 117.86 142.09 7.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.56 1.162 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.676 ' O ' ' C ' ' A' ' 29' ' ' THR . 0.3 OUTLIER 162.26 81.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 0.0 110.997 179.946 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' THR . . . . . 0.676 ' C ' ' O ' ' A' ' 28' ' ' TYR . 54.7 m -6.48 -100.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.528 1.143 . . . . 0.0 110.327 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.491 ' HA ' ' CG2' ' A' ' 33' ' ' ILE . 1.0 OUTLIER -143.32 -48.67 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' HIS . . . . . 0.671 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.6 t60 -58.79 -39.78 82.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.578 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.43 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -67.06 -58.82 7.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.489 1.118 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 1.03 HD11 HG13 ' A' ' 20' ' ' VAL . 2.9 tt -51.75 -22.81 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 38' ' ' HIS . 7.6 m -91.63 -47.31 7.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 1.162 . . . . 0.0 110.043 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -67.0 -15.68 63.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.276 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.582 ' HD2' ' CE2' ' A' ' 28' ' ' TYR . 0.2 OUTLIER -90.45 -55.47 3.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.892 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.63 HD13 HG22 ' A' ' 20' ' ' VAL . 6.4 mt -71.94 -52.4 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 34' ' ' SER . 19.4 t60 170.18 125.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.57 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.3 mt -40.49 111.65 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 173.23 51.32 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 110.033 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 41' ' ' ILE . . . . . 0.671 HD11 ' HA ' ' A' ' 31' ' ' HIS . 11.4 mt -46.26 -34.41 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -44.54 90.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' THR . . . . . 0.62 HG23 ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -57.95 -41.82 83.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.416 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 44' ' ' VAL . . . . . 0.423 HG12 ' HE ' ' A' ' 48' ' ' ARG . 2.4 t -52.78 -44.51 47.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.221 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLU . . . . . 0.403 ' HA ' ' NE ' ' A' ' 48' ' ' ARG . 1.0 OUTLIER -52.86 -48.99 66.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 1.069 . . . . 0.0 110.255 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 43.5 m -61.6 -36.99 82.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' HIS . . . . . 0.708 ' ND1' HG21 ' A' ' 20' ' ' VAL . 57.1 m170 -62.53 -37.01 84.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.635 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' ARG . . . . . 0.47 ' HG2' ' CG2' ' A' ' 60' ' ' VAL . 13.1 mtt180 -55.28 -53.58 54.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.092 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 3.3 mtm -52.96 -34.43 55.68 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.407 1.067 . . . . 0.0 111.042 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 5.2 m-80 -72.95 -50.34 24.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' MET . . . . . 0.965 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.1 mtp -59.42 -47.8 84.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 111.075 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' MET . . . . . 0.522 ' SD ' HG23 ' A' ' 57' ' ' VAL . 36.9 mmt -64.1 -23.2 67.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.908 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.1 mtp180 -84.2 -48.42 9.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.15 . . . . 0.0 110.244 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -66.54 -56.7 9.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.363 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.965 HD12 ' O ' ' A' ' 51' ' ' MET . 0.8 OUTLIER -66.32 -28.79 68.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.358 179.934 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 67.0 18.2 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' VAL . . . . . 0.536 HG23 ' N ' ' A' ' 58' ' ' HIS . 6.9 m -76.15 -150.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.23 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 58' ' ' HIS . . . . . 0.536 ' N ' HG23 ' A' ' 57' ' ' VAL . 3.8 m170 -98.51 -89.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.537 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.4 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -120.38 -162.83 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.47 ' CG2' ' HG2' ' A' ' 48' ' ' ARG . 3.0 t -65.83 -33.79 65.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.459 1.1 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 28.2 m -62.92 -57.64 10.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 110.426 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -35.19 62.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 63' ' ' LEU . . . . . 0.821 HD21 HD13 ' A' ' 21' ' ' LEU . 16.8 tp -65.03 -37.8 88.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 0.704 ' HB3' HD13 ' A' ' 72' ' ' LEU . 2.8 mt -54.55 -44.18 72.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 65' ' ' ASN . . . . . 0.454 ' O ' ' N ' ' A' ' 69' ' ' ARG . 6.3 m-20 -68.03 -24.29 65.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.422 1.076 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -71.01 -54.6 10.63 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.401 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -60.75 -56.6 19.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.261 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 68' ' ' ARG . . . . . 0.548 ' CG ' HD12 ' A' ' 72' ' ' LEU . 1.5 mmt-85 -63.75 -34.36 77.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 110.302 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 69' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER 74.06 49.99 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 70' ' ' MET . . . . . 0.498 ' O ' ' CG ' ' A' ' 71' ' ' ARG . 0.0 OUTLIER 81.09 72.69 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 179.933 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 71' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 70' ' ' MET . 0.4 OUTLIER 164.38 58.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.325 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 72' ' ' LEU . . . . . 0.883 HD11 ' O ' ' A' ' 25' ' ' ASP . 0.9 OUTLIER -155.74 47.28 0.49 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.735 HG23 ' O ' ' A' ' 73' ' ' ILE . 3.3 tp -134.97 41.37 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -179.22 38.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.302 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 75' ' ' TYR . . . . . 0.49 ' CE2' ' O ' ' A' ' 26' ' ' GLU . 1.2 t80 . . . . . 0 C--N 1.326 -0.415 0 O-C-N 124.505 1.128 . . . . 0.0 111.001 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.408 HD13 ' HA ' ' A' ' 15' ' ' LEU . 4.5 mm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.535 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.7 ttm180 -76.64 -39.61 51.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -79.17 -7.53 58.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -90.28 -37.39 14.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.492 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 10.5 pt20 -68.53 -46.11 70.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 110.339 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.921 HG11 ' CE1' ' A' ' 47' ' ' HIS . 12.7 t -67.15 -55.3 18.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.899 HD13 HD21 ' A' ' 63' ' ' LEU . 9.7 tp -54.83 -18.74 5.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -79.13 -52.71 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.5 pp -71.95 -36.3 69.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.255 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.821 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -59.84 -44.56 94.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.215 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.487 ' HA ' HD12 ' A' ' 64' ' ' LEU . 4.9 t0 -56.43 -40.68 75.16 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -86.3 16.13 4.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.619 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 89.0 125.74 2.63 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.508 1.13 . . . . 0.0 110.963 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.619 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.4 OUTLIER 166.18 78.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.447 0.734 . . . . 0.0 111.043 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.7 m -45.46 -96.43 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.564 1.165 . . . . 0.0 110.443 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -141.74 -49.3 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -50.0 -40.65 45.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.591 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -72.41 -40.21 55.24 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.493 1.121 . . . . 0.0 110.942 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.76 ' CG2' HD22 ' A' ' 37' ' ' LEU . 10.6 mt -63.79 -38.81 83.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.503 0.767 . . . . 0.0 109.24 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.463 ' O ' ' C ' ' A' ' 38' ' ' HIS . 8.3 p -67.94 -28.14 67.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -84.68 -24.03 29.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.271 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 1.2 ttmt -91.28 -55.28 3.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.774 HD21 HG22 ' A' ' 20' ' ' VAL . 1.5 mp -75.56 -55.44 5.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.569 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.4 m170 157.64 147.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.581 1.176 . . . . 0.0 109.587 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pt -52.68 92.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -166.34 49.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.53 -25.23 4.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.79 -53.54 11.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -50.16 -37.6 35.39 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.095 . . . . 0.0 110.386 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.499 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.1 t -65.35 -42.42 93.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -48.08 -38.64 18.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.358 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 6.2 m -72.62 -35.38 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 110.37 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.921 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -74.14 -44.84 52.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.617 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 60' ' ' VAL . 20.3 mtp-105 -49.68 -43.66 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 110.275 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.4 mtt -62.63 -47.09 85.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.418 1.074 . . . . 0.0 111.024 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -66.12 -42.45 89.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.735 ' HG2' HD11 ' A' ' 63' ' ' LEU . 0.7 OUTLIER -52.52 -41.89 63.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.16 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 1.004 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.85 -38.22 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.977 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -74.2 -2.29 24.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.274 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -57.11 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.519 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.52 -19.39 23.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 52' ' ' MET . 1.7 mt-30 74.84 84.42 0.1 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 110.205 179.9 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.642 HG12 ' N ' ' A' ' 58' ' ' HIS . 97.8 t -128.34 -108.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.642 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER -159.78 -75.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.543 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.421 ' C ' ' SD ' ' A' ' 52' ' ' MET . 14.5 ttmt -123.94 168.95 12.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.554 HG21 ' HG2' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -54.5 -36.86 36.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.515 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 51.9 m -63.72 -55.37 23.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.375 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 13.6 mm-40 -62.19 -45.86 91.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 1.004 HD13 ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -64.78 -34.54 78.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.588 1.18 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.821 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.0 OUTLIER -53.35 -42.6 66.95 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.563 1.165 . . . . 0.0 109.246 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -68.77 -31.65 70.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.89 -53.03 61.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 108.302 -179.909 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -64.09 -36.28 83.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.1 ttt180 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.775 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -65.78 -41.97 91.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.262 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.475 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 19.6 mp0 -87.41 -30.48 20.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.249 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.62 -30.52 69.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.428 1.08 . . . . 0.0 110.273 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.422 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.0 pt20 -86.54 -42.32 13.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.4 t -69.78 -34.87 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.939 HD13 HD21 ' A' ' 63' ' ' LEU . 2.9 tp -63.47 -59.66 4.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.09 -35.67 5.14 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.622 1.201 . . . . 0.0 109.224 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 37' ' ' LEU . 8.0 tt -77.96 -56.15 4.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.585 1.178 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.571 HG22 HD12 ' A' ' 21' ' ' LEU . 1.9 tt -50.54 -30.35 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.574 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 44.1 t0 -64.29 -55.78 19.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -58.21 -27.17 63.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.213 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.433 ' O ' ' HB2' ' A' ' 28' ' ' TYR . . . 145.56 -141.66 9.98 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.556 1.16 . . . . 0.0 110.951 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.574 ' CE2' ' HE3' ' A' ' 36' ' ' LYS . 45.3 m-85 62.66 67.6 0.7 Allowed 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.469 0.746 . . . . 0.0 111.041 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.445 ' C ' ' O ' ' A' ' 28' ' ' TYR . 82.3 m -34.86 -73.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -138.62 -61.72 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.684 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -59.05 -21.87 59.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.7 179.881 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -70.13 -44.33 60.91 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 110.961 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.558 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.6 mt -67.56 -21.87 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 0.767 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -77.0 -43.99 32.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.413 1.07 . . . . 0.0 110.003 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -84.9 -25.5 27.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.574 ' HE3' ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.64 -55.1 3.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 23' ' ' LEU . 4.5 tp -80.57 -51.87 8.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.28 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.635 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 20.4 t60 151.77 136.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.61 1.194 . . . . 0.0 109.606 179.9 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 34' ' ' SER . 12.0 mt -38.93 103.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.16 49.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.072 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.684 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.2 mt -57.25 -28.42 30.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.392 1.057 . . . . 0.0 109.227 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -72.0 -36.81 69.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -65.3 -43.39 91.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.416 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.415 HG21 ' HB ' ' A' ' 33' ' ' ILE . 54.6 t -58.94 -37.36 66.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -56.01 -49.06 74.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 26.8 m -65.35 -40.87 94.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 110.439 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 41.3 m170 -61.56 -35.14 76.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.597 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.696 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -57.76 -54.91 41.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.6 mtm -52.38 -31.91 36.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -74.23 -43.43 57.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.912 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.6 mtp -65.53 -45.28 84.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.963 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.526 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 31.6 mmt -67.86 -20.5 65.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.589 1.18 . . . . 0.0 110.959 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -82.66 -44.0 16.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 44.0 mmtt -75.47 -54.05 7.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.912 HD12 ' O ' ' A' ' 51' ' ' MET . 1.0 OUTLIER -66.22 -25.52 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.236 -179.909 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 59.64 27.12 16.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.526 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 3.7 m -86.7 -163.08 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.237 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.411 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.7 OUTLIER -80.44 -77.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.645 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.4 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -143.15 -155.51 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.747 ' O ' HD13 ' A' ' 64' ' ' LEU . 23.7 t -64.64 -29.22 46.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.518 HG23 ' N ' ' A' ' 62' ' ' GLU . 5.5 t -68.09 -54.44 18.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 110.334 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.518 ' N ' HG23 ' A' ' 61' ' ' THR . 12.7 tp10 -54.95 -46.14 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.939 HD21 HD13 ' A' ' 21' ' ' LEU . 23.3 tp -62.79 -40.72 98.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 109.323 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.747 HD13 ' O ' ' A' ' 60' ' ' VAL . 1.6 mp -50.24 -34.25 22.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.7 t30 -78.41 -28.0 46.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 63' ' ' LEU . 1.0 OUTLIER -65.0 -62.21 1.69 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.478 1.112 . . . . 0.0 108.389 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.574 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -51.93 -39.53 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.327 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.0 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.743 ' O ' HG23 ' A' ' 20' ' ' VAL . 30.5 mtp85 -64.93 -43.92 91.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 21' ' ' LEU . 19.6 mp0 -84.51 -8.38 58.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -90.59 -39.1 12.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.343 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.537 HE21 HD22 ' A' ' 37' ' ' LEU . 13.1 pt20 -70.75 -41.59 71.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.342 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.954 HG11 ' CE1' ' A' ' 47' ' ' HIS . 20.1 t -69.15 -57.51 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.95 HD13 HD21 ' A' ' 63' ' ' LEU . 6.5 tp -54.16 -19.86 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.32 -52.31 9.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.796 HD22 ' HG2' ' A' ' 36' ' ' LYS . 4.5 pp -73.19 -33.59 65.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.875 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -66.19 -38.9 82.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.427 1.079 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.474 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.0 OUTLIER -59.33 -42.79 92.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.319 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -85.4 13.18 6.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.537 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 91.95 127.8 4.18 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.455 1.097 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.537 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.2 OUTLIER 166.93 79.11 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 0.76 . . . . 0.0 110.981 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 28' ' ' TYR . 22.0 m -41.73 -93.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.391 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -144.7 -48.64 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.623 ' HA ' HD11 ' A' ' 41' ' ' ILE . 4.9 p80 -49.26 -33.97 14.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 109.615 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -79.67 -42.32 11.59 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.626 HD13 HG13 ' A' ' 20' ' ' VAL . 3.4 mt -57.45 -31.33 38.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.386 0.698 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.457 ' O ' ' C ' ' A' ' 38' ' ' HIS . 56.5 p -71.57 -49.82 36.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.608 1.192 . . . . 0.0 110.013 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -75.77 -12.63 60.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.318 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.796 ' HG2' HD22 ' A' ' 23' ' ' LEU . 7.0 tttp -91.01 -58.88 2.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.743 HD11 HG22 ' A' ' 20' ' ' VAL . 20.3 mt -82.1 -51.12 8.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.187 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.599 ' CD2' ' O ' ' A' ' 37' ' ' LEU . 5.5 m-70 158.82 143.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.587 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 60.7 mt -44.15 105.56 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.436 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.6 58.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 109.976 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.623 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -61.44 -25.05 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mmtp -72.75 -54.48 8.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.436 HG22 ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -49.96 -33.08 16.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.46 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.1 t -66.55 -44.78 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -46.96 -41.51 16.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 16.7 m -68.47 -42.63 78.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 0.0 110.375 -179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.954 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -63.57 -46.78 84.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.636 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.478 ' HE ' HG23 ' A' ' 60' ' ' VAL . 60.1 mtp180 -47.45 -44.74 25.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.2 tpp -60.15 -38.89 84.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -76.41 -43.75 39.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.918 ' HG2' HD11 ' A' ' 63' ' ' LEU . 3.9 ttp -54.82 -43.96 73.43 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.901 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -74.43 -33.55 62.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.041 179.886 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.53 -3.35 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -55.58 3.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.585 1.178 . . . . 0.0 109.428 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.705 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.69 -13.85 33.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.894 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 68.78 79.72 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.705 ' CG2' HD12 ' A' ' 55' ' ' LEU . 87.7 t -121.4 -109.07 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.624 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -158.94 -77.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.604 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.411 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.4 OUTLIER -126.74 172.06 10.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.621 1.201 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.478 HG23 ' HE ' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -53.29 -44.98 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.365 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 33.3 p -58.34 -50.76 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -65.78 -50.91 63.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 110.252 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.95 HD21 HD13 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -59.53 -33.02 70.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.359 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.875 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.7 tp -58.13 -42.13 85.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 80.9 m-20 -67.98 -25.49 65.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -48.67 80.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 108.329 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.474 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -62.47 -44.59 96.02 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.343 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.213 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.425 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.858 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -67.75 -49.21 63.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.23 -179.936 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.51 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 27.6 mp0 -86.74 -24.5 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.425 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 10.9 mtt-85 -65.46 -32.82 74.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.359 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -86.3 -38.41 17.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 16' ' ' ARG . 26.6 t -73.43 -39.53 54.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.595 1.184 . . . . 0.0 109.376 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.725 HD13 HD21 ' A' ' 63' ' ' LEU . 7.8 tp -60.87 -60.84 3.15 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 42.0 mttt -46.46 -37.24 7.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 37' ' ' LEU . 6.4 tt -75.66 -56.41 4.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.421 1.076 . . . . 0.0 109.258 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.536 HD13 ' CG1' ' A' ' 60' ' ' VAL . 1.1 tt -51.21 -25.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -69.52 -47.73 62.81 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -52.78 -42.06 64.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.467 1.104 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.615 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 135.16 92.82 0.41 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.442 1.089 . . . . 0.0 110.984 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.615 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 95.5 m-85 -164.11 70.03 0.19 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 0.774 . . . . 0.0 110.998 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.525 ' C ' ' O ' ' A' ' 28' ' ' TYR . 2.3 m -28.65 -79.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.328 -179.886 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m-20 -140.91 -56.29 0.5 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.613 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.3 t-80 -58.68 -17.96 26.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -76.44 -47.84 9.99 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.922 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.687 HG23 HD22 ' A' ' 37' ' ' LEU . 1.5 mt -67.52 -13.07 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.612 0.831 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.474 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -85.04 -47.04 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.405 1.066 . . . . 0.0 109.978 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -83.98 -23.81 30.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.601 1.188 . . . . 0.0 110.387 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.521 ' HE3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.82 -56.28 3.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.147 . . . . 0.0 109.319 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 23' ' ' LEU . 3.0 tp -79.29 -53.67 6.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.595 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 2.1 m170 156.04 135.46 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 109.575 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 34' ' ' SER . 1.1 pp -37.54 98.39 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -173.24 51.69 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.561 1.163 . . . . 0.0 110.033 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.613 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.7 mt -56.5 -28.4 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.237 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.16 -46.48 42.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.405 ' CB ' ' OG ' ' A' ' 40' ' ' SER . 3.1 m -50.93 -40.57 57.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.411 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.453 HG21 ' HB ' ' A' ' 33' ' ' ILE . 37.4 t -64.0 -43.3 97.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -44.72 -43.59 8.56 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.582 1.176 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.9 m -70.12 -34.59 73.28 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.48 1.112 . . . . 0.0 110.376 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.402 ' O ' ' SD ' ' A' ' 51' ' ' MET . 55.2 m170 -72.59 -32.52 66.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.559 -179.913 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.787 ' HD2' HG21 ' A' ' 60' ' ' VAL . 40.2 mtm180 -57.39 -53.27 60.07 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.507 1.129 . . . . 0.0 110.367 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -34.55 73.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.397 1.061 . . . . 0.0 111.013 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -64.94 -48.06 75.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.404 1.065 . . . . 0.0 109.269 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.886 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.9 mtp -59.08 -45.53 90.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.641 ' SD ' HG23 ' A' ' 57' ' ' VAL . 34.7 mmt -66.28 -16.53 64.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.417 1.073 . . . . 0.0 111.042 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.85 -44.45 9.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mmtp -71.89 -55.95 6.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.886 HD12 ' O ' ' A' ' 51' ' ' MET . 1.2 mp -69.81 -20.66 63.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.228 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 55.42 34.94 24.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.641 HG23 ' SD ' ' A' ' 52' ' ' MET . 17.1 m -93.12 -159.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -85.08 -86.09 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.56 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.415 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -126.81 -171.95 2.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.357 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.787 HG21 ' HD2' ' A' ' 48' ' ' ARG . 21.4 t -62.12 -38.81 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.3 m -56.74 -56.59 19.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.12 -30.23 66.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.409 1.068 . . . . 0.0 110.336 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.725 HD21 HD13 ' A' ' 21' ' ' LEU . 15.3 tp -71.59 -44.75 63.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.642 ' CD1' HG12 ' A' ' 60' ' ' VAL . 7.2 mp -48.83 -37.58 19.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -72.98 -31.66 64.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.464 1.102 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -57.99 -55.47 34.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.348 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -57.4 -37.82 73.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 34.4 ttt85 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 -179.958 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.686 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -64.08 -51.24 64.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mp0 -60.78 -50.17 74.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.32 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -62.4 -31.83 72.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.317 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 28.5 tp60 -72.21 -56.06 6.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.732 HG21 ' HD2' ' A' ' 47' ' ' HIS . 17.7 t -65.86 -39.67 85.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.874 HD22 HD11 ' A' ' 55' ' ' LEU . 25.3 tp -58.62 -33.98 70.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.401 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -61.52 -49.96 74.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.756 HD12 ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -72.33 -51.7 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.37 1.044 . . . . 0.0 109.37 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.714 HG12 HG13 ' A' ' 60' ' ' VAL . 1.4 tt -49.82 -32.76 7.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.414 0 O-C-N 124.492 1.12 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.413 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 35.1 t0 -64.82 -45.77 84.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.38 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.45 ' O ' ' NH2' ' A' ' 68' ' ' ARG . 0.5 OUTLIER -59.82 -55.71 30.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.254 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.609 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 142.21 121.56 1.69 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.555 1.159 . . . . 0.0 111.013 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.756 ' CE2' HD12 ' A' ' 23' ' ' LEU . 82.7 m-85 -160.08 -40.31 0.05 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.807 . . . . 0.0 110.94 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.5 OUTLIER 83.61 -54.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.688 ' ND2' HG23 ' A' ' 41' ' ' ILE . 0.3 OUTLIER 175.08 -53.95 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.768 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -53.91 -47.05 71.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.659 1.225 . . . . 0.0 109.644 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -58.14 -49.45 75.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.485 1.116 . . . . 0.0 111.032 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.753 HG12 HD21 ' A' ' 23' ' ' LEU . 26.8 mt -52.49 -33.73 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.537 0.787 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.497 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.0 OUTLIER -72.98 -22.38 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.029 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -88.76 -29.68 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 23' ' ' LEU . 7.4 tttm -91.65 -52.87 4.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.253 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.555 ' CD1' ' NZ ' ' A' ' 36' ' ' LYS . 1.0 OUTLIER -83.76 -9.94 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.923 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.526 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 3.7 t-80 89.5 155.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.646 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.727 ' O ' HD12 ' A' ' 39' ' ' ILE . 2.0 pp -37.88 104.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.459 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER -176.92 46.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 109.94 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.768 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.7 mt -65.26 -36.11 76.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -60.51 -41.38 94.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.459 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.87 -39.32 88.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.411 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.434 HG22 HG21 ' A' ' 33' ' ' ILE . 55.1 t -55.02 -40.75 55.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.598 1.186 . . . . 0.0 109.361 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -56.9 -51.27 69.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 8.4 m -60.22 -30.89 69.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.732 ' HD2' HG21 ' A' ' 20' ' ' VAL . 4.1 m-70 -71.8 -38.68 70.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.658 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.794 HH22 HD23 ' A' ' 63' ' ' LEU . 0.3 OUTLIER -50.87 -47.36 60.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 110.348 179.891 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.9 mtt -62.89 -41.2 99.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.048 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 74.4 m-20 -65.84 -42.49 90.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.512 ' HE2' ' CD2' ' A' ' 63' ' ' LEU . 3.7 mtp -61.79 -56.22 21.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 111.004 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.779 ' CE ' HD22 ' A' ' 63' ' ' LEU . 34.2 mmt -61.05 -13.58 17.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 111.027 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -74.08 -48.12 31.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.8 mmmp? -90.27 -45.82 8.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.874 HD11 HD22 ' A' ' 21' ' ' LEU . 1.5 mt -63.29 -59.79 4.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 13.1 mt-30 83.52 39.25 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.28 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.746 HG12 ' HB3' ' A' ' 62' ' ' GLU . 1.6 t -92.7 -141.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.441 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER -116.2 -71.93 0.72 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.449 ' O ' ' CB ' ' A' ' 63' ' ' LEU . 6.7 tttp -145.75 -151.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.771 ' O ' HD22 ' A' ' 64' ' ' LEU . 40.4 t -71.34 -36.75 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 15.1 m -65.05 -58.1 6.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.412 1.07 . . . . 0.0 110.399 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.746 ' HB3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -61.33 -47.44 85.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.255 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.794 HD23 HH22 ' A' ' 48' ' ' ARG . 20.3 tp -55.84 -36.98 68.11 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.771 HD22 ' O ' ' A' ' 60' ' ' VAL . 0.0 OUTLIER -60.16 -36.78 78.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.9 t30 -75.57 -14.79 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 109.268 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.74 -57.23 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.215 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.413 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -65.95 -52.26 51.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 0.0 109.267 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.45 ' NH2' ' O ' ' A' ' 26' ' ' GLU . 16.4 tpp180 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.89 -39.58 15.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 110.245 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.52 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 5.0 mp0 -81.21 -22.66 38.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.265 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.02 -50.55 14.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.27 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 19.2 pt20 -56.63 -47.71 79.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.948 HG22 HD21 ' A' ' 37' ' ' LEU . 85.3 t -68.28 -51.51 47.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.245 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.685 ' HA ' HG22 ' A' ' 24' ' ' ILE . 11.9 tp -55.91 -21.25 19.38 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 32.5 tttt -74.46 -51.02 16.03 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.618 1.199 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.764 HD13 HG12 ' A' ' 33' ' ' ILE . 3.9 pp -74.57 -32.3 62.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.737 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.6 OUTLIER -73.4 -34.2 42.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.544 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 1.2 t0 -58.18 -46.03 86.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.26 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -93.77 28.71 2.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 110.313 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 60.84 163.16 0.17 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.564 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 176.34 -44.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 0.772 . . . . 0.0 110.976 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.514 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.92 137.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 110.416 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -41.95 -36.29 1.06 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.434 1.084 . . . . 0.0 109.341 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.99 -50.05 74.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -71.29 -49.88 24.27 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.574 1.171 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.764 HG12 HD13 ' A' ' 23' ' ' LEU . 10.6 mt -47.88 -33.13 3.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.491 0.76 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.484 ' O ' ' C ' ' A' ' 38' ' ' HIS . 6.2 p -69.38 -45.25 69.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -65.08 -24.05 67.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.597 1.186 . . . . 0.0 110.336 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.535 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 5.5 tttt -91.77 -53.38 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.948 HD21 HG22 ' A' ' 20' ' ' VAL . 5.9 mp -90.3 24.9 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.484 ' C ' ' O ' ' A' ' 34' ' ' SER . 1.7 m80 60.47 145.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.52 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.429 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.1 mp -37.5 102.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.02 43.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.975 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.6 mt -51.48 -32.9 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -44.81 69.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.375 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.3 m -52.75 -41.02 63.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.416 HG21 ' CG2' ' A' ' 33' ' ' ILE . 2.3 t -59.47 -46.8 92.51 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -45.54 -42.9 11.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.573 1.171 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 2.5 m -71.46 -39.93 70.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 2.0 m80 -66.19 -33.5 75.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.631 1.207 . . . . 0.0 109.71 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.829 ' NE ' HG21 ' A' ' 60' ' ' VAL . 55.6 mtt180 -57.93 -53.79 54.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.361 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 13.8 ttm -55.58 -33.59 64.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.578 1.174 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 20.1 m120 -68.92 -47.11 66.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.53 ' HB2' ' HE3' ' A' ' 52' ' ' MET . 6.9 mtp -56.64 -48.26 77.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.909 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.53 ' HE3' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -58.75 -51.87 68.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 111.015 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.43 21.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.21 -57.19 2.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.801 ' CD1' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -89.71 -28.85 19.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . 0.512 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.2 mt-30 87.06 58.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.409 1.068 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.739 HG22 ' H ' ' A' ' 58' ' ' HIS . 2.4 p -112.81 -169.22 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.414 1.071 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.739 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.3 t60 -85.48 -77.87 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.562 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.58 -149.45 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.829 HG21 ' NE ' ' A' ' 48' ' ' ARG . 84.5 t -83.46 -26.17 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.5 p -64.65 -62.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.97 -20.63 17.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.349 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.801 HD13 ' CD1' ' A' ' 55' ' ' LEU . 1.6 tp -76.74 -43.73 36.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 109.297 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.518 HD13 ' O ' ' A' ' 60' ' ' VAL . 0.1 OUTLIER -52.8 -35.66 57.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 30.8 t30 -80.43 -24.51 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . 0.461 ' HB2' HD12 ' A' ' 63' ' ' LEU . 12.6 m -68.3 -36.02 78.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 108.3 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.544 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -88.13 -49.94 6.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 1.062 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 2.3 mm? . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.589 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.9 OUTLIER -67.73 -46.97 70.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.949 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 20.8 mp0 -81.3 -24.0 37.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 3.4 mtt180 -65.09 -36.63 84.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.493 HE21 HD21 ' A' ' 37' ' ' LEU . 6.6 pt20 -75.97 -45.09 36.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.603 1.189 . . . . 0.0 110.348 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.703 HG22 ' CD2' ' A' ' 37' ' ' LEU . 17.3 t -70.28 -47.17 68.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.63 HD13 HD21 ' A' ' 63' ' ' LEU . 5.5 tp -56.75 -28.4 61.08 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -66.39 -53.61 33.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 1.035 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.2 pp -70.87 -49.78 42.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 1.035 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.7 tt -47.13 -28.89 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 0.0 109.266 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 65.0 t0 -72.88 -42.05 64.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' LEU . 7.5 tt0 -62.86 -57.75 9.77 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.565 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 147.75 118.78 1.05 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.584 1.177 . . . . 0.0 110.986 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.576 ' CE2' ' HB2' ' A' ' 23' ' ' LEU . 86.4 m-85 -165.2 -45.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 0.745 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 77.35 -77.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.143 . . . . 0.0 110.385 -179.903 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.408 ' HB3' HD13 ' A' ' 41' ' ' ILE . 19.1 m120 -152.46 -60.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 7.4 p80 -53.5 -29.47 36.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.586 1.179 . . . . 0.0 109.651 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -83.13 -39.87 9.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 0.0 111.088 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.872 HD11 HG13 ' A' ' 24' ' ' ILE . 5.5 mt -71.35 -10.45 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 109.358 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.533 ' O ' ' C ' ' A' ' 38' ' ' HIS . 54.7 p -87.3 -52.77 5.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -68.42 -20.88 64.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.277 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.495 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 37.3 tttm -92.45 -54.79 3.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.82 HD13 ' CD2' ' A' ' 23' ' ' LEU . 2.1 mp -94.93 28.48 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.351 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.533 ' C ' ' O ' ' A' ' 34' ' ' SER . 0.0 OUTLIER 59.7 149.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.102 . . . . 0.0 109.636 -179.909 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -37.91 117.98 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.539 1.149 . . . . 0.0 109.372 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 177.06 44.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.981 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.408 HD13 ' HB3' ' A' ' 30' ' ' ASN . 5.7 mt -59.82 -43.42 91.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.3 ttmt -62.95 -40.5 97.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 m -56.1 -39.22 71.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.628 1.205 . . . . 0.0 110.441 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.712 HG13 ' CE1' ' A' ' 47' ' ' HIS . 89.3 t -65.81 -31.45 53.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 0.0 109.392 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -57.42 -49.23 76.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.293 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 65.8 m -68.4 -49.62 58.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.432 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.712 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -58.62 -42.88 89.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 0.0 109.594 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.465 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.2 ttp180 -49.7 -45.6 49.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.359 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . 0.416 ' HA ' HH21 ' A' ' 48' ' ' ARG . 1.3 ttt -60.25 -40.16 89.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 111.087 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 43.7 t-20 -56.09 -49.4 73.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.858 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.3 mpp? -58.8 -38.23 78.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.511 ' HE1' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -69.32 -14.92 63.2 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.28 -28.37 17.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.91 -54.43 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.416 1.072 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.858 HD12 ' O ' ' A' ' 51' ' ' MET . 2.6 mp -72.58 -23.65 60.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.372 1.045 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 65.07 19.15 11.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.231 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.569 HG13 ' CB ' ' A' ' 55' ' ' LEU . 6.8 m -71.03 -154.95 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.352 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.463 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.6 OUTLIER -106.46 -58.89 1.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.493 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -155.57 -154.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.465 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 64.2 t -68.47 -35.82 72.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 73.4 p -59.13 -55.61 32.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.45 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.5 tm-20 -66.99 -34.25 77.35 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.531 1.145 . . . . 0.0 110.249 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.668 ' CD1' HD22 ' A' ' 55' ' ' LEU . 42.0 tp -62.26 -45.13 94.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.603 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -54.64 -43.26 72.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -66.62 -20.78 66.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.262 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -80.88 -56.97 3.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.593 1.183 . . . . 0.0 108.357 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -66.46 -29.17 69.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.143 . . . . 0.0 109.232 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 64' ' ' LEU . 4.2 tpm_? . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 110.259 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.953 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -70.88 -48.32 54.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 110.373 179.912 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.441 ' HB3' ' SD ' ' A' ' 51' ' ' MET . 29.5 mp0 -78.07 -20.21 52.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 23.3 mtt180 -71.87 -46.63 57.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -66.54 -38.68 87.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 0.0 110.33 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.953 HG23 ' O ' ' A' ' 16' ' ' ARG . 28.1 t -64.45 -36.83 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.691 HD13 HD21 ' A' ' 63' ' ' LEU . 6.6 tp -69.96 -30.61 68.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -60.58 -56.75 17.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.199 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.691 HD11 HD13 ' A' ' 33' ' ' ILE . 3.9 pp -62.39 -40.83 97.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.258 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.622 ' O ' HD23 ' A' ' 64' ' ' LEU . 0.1 OUTLIER -57.93 -46.51 87.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.747 ' HB2' ' HB1' ' A' ' 67' ' ' ALA . 20.5 t70 -50.76 -38.31 47.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -94.85 27.74 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.528 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 71.54 134.75 0.14 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.554 1.158 . . . . 0.0 111.09 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.597 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 171.01 78.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.968 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.435 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 82.5 p -36.66 -91.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.374 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.488 ' CG ' HG23 ' A' ' 41' ' ' ILE . 1.4 t-20 -148.96 -49.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.715 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.8 OUTLIER -48.33 -34.28 10.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.532 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.412 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -75.1 -51.63 7.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.691 HD13 HD11 ' A' ' 23' ' ' LEU . 1.7 mt -47.78 -26.76 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.52 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.2 p -75.35 -49.98 17.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 110.039 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -19.79 65.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.286 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.424 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 30.6 tttt -92.15 -55.41 3.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.866 ' CD2' HG22 ' A' ' 20' ' ' VAL . 4.5 mp -96.15 30.31 2.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.626 1.204 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.52 ' CA ' ' O ' ' A' ' 34' ' ' SER . 1.1 t-160 59.1 151.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.605 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.509 ' O ' HG23 ' A' ' 39' ' ' ILE . 5.1 tp -37.69 105.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.412 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.18 41.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 110.06 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.715 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -57.53 -36.35 53.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -63.08 -43.1 99.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' CE1' ' A' ' 47' ' ' HIS . 12.1 m -57.27 -39.46 75.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.533 HG13 ' NE ' ' A' ' 48' ' ' ARG . 75.9 t -57.9 -42.02 81.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -53.44 -46.49 69.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.283 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.0 m -72.81 -43.55 62.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.623 1.202 . . . . 0.0 110.399 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.497 ' HB2' HH21 ' A' ' 48' ' ' ARG . 44.1 m170 -61.51 -33.99 74.75 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.576 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.841 ' NH2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -60.7 -56.74 17.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.578 1.174 . . . . 0.0 110.325 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -47.57 -34.09 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 111.03 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -67.69 -43.94 78.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.209 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.728 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.7 tpp -67.37 -54.77 17.63 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 111.012 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.834 ' HA ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -49.39 -34.96 17.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.982 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.84 -19.31 30.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.576 1.173 . . . . 0.0 110.357 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.13 -52.2 9.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.765 HD13 HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.55 -8.37 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 109.319 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 91.8 mt-30 66.97 19.29 10.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 110.246 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.838 HG11 ' HB2' ' A' ' 63' ' ' LEU . 1.6 p -66.02 -151.71 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.274 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.772 ' N ' HG13 ' A' ' 57' ' ' VAL . 5.1 t-80 -114.97 -61.91 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.626 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -145.59 -149.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.469 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.6 t -80.27 -32.29 13.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 11.1 m -62.52 -63.09 1.33 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 0.0 110.35 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.717 ' HB3' HG22 ' A' ' 57' ' ' VAL . 1.0 OUTLIER -59.84 -29.77 68.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.838 ' HB2' HG11 ' A' ' 57' ' ' VAL . 23.2 tp -74.99 -36.04 62.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.386 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 24' ' ' ILE . 2.1 mt -54.37 -39.71 67.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -73.19 -31.41 64.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 109.222 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -58.08 -58.45 8.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 108.246 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.747 ' HB1' ' HB2' ' A' ' 25' ' ' ASP . . . -57.42 -35.42 70.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.2 mpp_? . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.206 -179.878 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.811 ' N ' HD23 ' A' ' 15' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.629 ' O ' HG23 ' A' ' 20' ' ' VAL . 3.6 mpt_? -56.85 -49.16 76.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.51 ' CG ' ' SD ' ' A' ' 51' ' ' MET . 24.2 mp0 -75.2 -36.13 61.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.07 . . . . 0.0 110.252 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -55.74 -43.72 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.416 1.072 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 5.7 pt20 -68.13 -34.34 76.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 1.012 HG22 HD21 ' A' ' 37' ' ' LEU . 58.3 t -76.58 -47.5 29.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 63' ' ' LEU . 0.4 OUTLIER -54.45 -23.1 14.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.9 tttt -74.81 -54.24 7.67 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 109.394 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 3.6 pp -70.37 -46.33 64.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.352 179.881 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.786 HG13 HD11 ' A' ' 33' ' ' ILE . 2.0 tt -49.23 -36.42 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.445 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 5.6 t0 -64.9 -42.09 95.05 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.88 -58.26 8.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.622 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 145.87 119.48 1.22 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.622 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 68.2 m-85 -162.31 -41.39 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.932 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.485 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.1 m 81.11 -77.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -156.17 -65.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.646 ' HA ' HD11 ' A' ' 41' ' ' ILE . 23.7 t-160 -49.58 -24.17 2.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.618 1.199 . . . . 0.0 109.718 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -85.53 -49.27 4.44 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.786 HD11 HG13 ' A' ' 24' ' ' ILE . 2.1 mt -53.33 -42.71 48.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.494 0.761 . . . . 0.0 109.263 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 38' ' ' HIS . 1.4 m -69.81 -38.94 76.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.986 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -23.38 64.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 30.7 tttm -91.4 -54.99 3.68 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 1.012 HD21 HG22 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -73.13 -54.98 7.12 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.2 t-80 160.5 135.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.653 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' HIS . 6.1 mt -38.23 106.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.097 . . . . 0.0 109.349 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.58 56.32 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.529 1.143 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.646 HD11 ' HA ' ' A' ' 31' ' ' HIS . 4.9 mt -52.89 -27.72 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.231 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 27.3 tttt -70.35 -44.06 68.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.068 . . . . 0.0 109.398 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.479 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.37 -43.0 96.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 18.3 t -62.36 -32.45 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.223 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.58 -47.73 81.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 77.5 m -64.22 -46.18 84.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 110.415 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.414 ' O ' ' SD ' ' A' ' 51' ' ' MET . 58.5 m170 -53.62 -41.22 66.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.503 1.127 . . . . 0.0 109.564 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 1.036 ' HG3' HG23 ' A' ' 60' ' ' VAL . 3.9 tmm_? -56.25 -52.14 65.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.367 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . 0.413 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 4.4 ttm -50.1 -31.17 12.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.574 1.171 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -74.9 -27.08 60.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.75 ' HB3' HD22 ' A' ' 63' ' ' LEU . 1.2 mpp? -83.07 -15.59 50.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.955 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.454 ' CE ' ' O ' ' A' ' 59' ' ' LYS . 18.7 mmt -89.97 -26.39 20.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.572 1.17 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 8.8 ttt85 -91.84 -27.25 18.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.78 -57.77 3.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.809 HD13 HD13 ' A' ' 63' ' ' LEU . 2.1 mp -82.19 -0.17 43.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.0 109.207 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 57.18 20.32 5.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.357 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.584 HG23 ' HB2' ' A' ' 55' ' ' LEU . 48.5 t -78.17 169.21 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.544 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -76.88 -77.11 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.465 1.103 . . . . 0.0 109.535 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.454 ' O ' ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -125.8 -163.22 1.19 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 1.036 HG23 ' HG3' ' A' ' 48' ' ' ARG . 2.2 t -71.55 -34.76 53.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.397 1.06 . . . . 0.0 109.281 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 4.9 m -59.01 -55.05 40.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.382 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.487 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 4.4 tp10 -60.95 -35.68 77.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 21' ' ' LEU . 5.4 tp -75.4 -26.05 58.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.706 HD12 HG12 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -60.03 -43.68 95.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.303 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -75.23 -27.81 59.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 22.5 m -60.65 -58.63 7.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.33 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.766 ' HB2' HD22 ' A' ' 21' ' ' LEU . . . -60.34 -38.5 83.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 9.5 ttt85 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.137 . . . . 0.0 110.302 -179.975 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.708 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -57.97 -56.31 23.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 110.233 -179.894 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.585 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 3.2 mp0 -65.09 -41.47 94.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 ttm180 -63.95 -28.97 70.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.615 ' NE2' HD23 ' A' ' 23' ' ' LEU . 6.0 tp60 -69.04 -49.31 58.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 110.364 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -72.19 -42.57 66.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 1.025 ' CD1' HD21 ' A' ' 63' ' ' LEU . 9.8 tp -55.56 -24.92 35.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.336 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -71.75 -52.92 15.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.89 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.3 pp -70.4 -44.07 68.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.181 . . . . 0.0 109.253 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.89 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -46.62 -38.79 3.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.54 -36.47 73.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 109.357 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.588 ' OE1' ' CE2' ' A' ' 28' ' ' TYR . 2.8 tm-20 -63.91 -59.05 4.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 0.0 110.309 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.567 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 146.95 113.65 0.78 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.588 ' CE2' ' OE1' ' A' ' 26' ' ' GLU . 68.4 m-85 -166.37 -39.88 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 0.792 . . . . 0.0 111.02 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.452 HG22 ' OD1' ' A' ' 30' ' ' ASN . 18.4 m 70.43 -79.02 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.406 1.066 . . . . 0.0 110.349 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.452 ' OD1' HG22 ' A' ' 29' ' ' THR . 14.2 m120 -150.59 -65.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.283 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 t60 -48.1 -32.66 7.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.51 -44.18 9.69 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.623 HD11 HG13 ' A' ' 24' ' ' ILE . 8.6 mt -64.28 -26.4 40.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.514 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.3 p -70.15 -49.18 53.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.017 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -66.5 -20.76 66.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.704 ' HD3' HD22 ' A' ' 23' ' ' LEU . 69.2 tttt -91.81 -55.18 3.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.396 1.06 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.569 HD22 HG13 ' A' ' 20' ' ' VAL . 6.6 mp -93.42 26.65 2.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.34 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.514 ' CA ' ' O ' ' A' ' 34' ' ' SER . 0.1 OUTLIER 59.78 149.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.6 -179.912 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.434 ' C ' ' O ' ' A' ' 38' ' ' HIS . 1.1 tp -36.93 108.71 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.095 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.482 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.2 OUTLIER -175.08 51.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.506 1.129 . . . . 0.0 109.939 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.404 HG23 ' HB3' ' A' ' 30' ' ' ASN . 6.8 mt -67.4 -30.61 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -69.34 -42.6 75.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.479 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -57.21 -37.85 72.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.482 HG23 ' O ' ' A' ' 40' ' ' SER . 65.9 t -61.99 -41.03 89.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -52.17 -47.17 65.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 40.3 m -73.72 -49.52 25.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 110.427 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.644 ' CE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -54.24 -41.38 68.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.588 HH12 ' NZ ' ' A' ' 59' ' ' LYS . 25.1 ttp180 -55.75 -51.04 68.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 mtp -46.28 -37.92 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 111.022 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -72.07 -32.73 67.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.624 ' SD ' ' CE1' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -70.75 -42.65 70.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 111.006 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.824 ' HE1' HD13 ' A' ' 63' ' ' LEU . 30.2 mmt -56.19 -42.81 77.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 -75.71 -19.76 58.85 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.51 1.131 . . . . 0.0 110.258 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . 0.516 ' HB3' HD23 ' A' ' 55' ' ' LEU . 0.1 OUTLIER -68.28 -57.28 6.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 1.019 HD11 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.7 -15.19 30.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 179.926 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' MET . 13.9 mt-30 74.49 36.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.925 HG21 ' HB2' ' A' ' 63' ' ' LEU . 23.3 m -84.54 -135.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.232 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.625 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.8 t-80 -135.27 -51.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.534 -179.889 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.588 ' NZ ' HH12 ' A' ' 48' ' ' ARG . 3.2 tttp -150.55 -158.61 0.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.323 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.705 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.7 t -70.07 -34.89 61.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 86.5 m -62.43 -57.65 10.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 0.0 110.353 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -58.2 -51.49 69.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 1.025 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -58.92 -40.8 85.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.502 1.127 . . . . 0.0 109.365 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.705 ' CD1' HG12 ' A' ' 60' ' ' VAL . 2.8 mt -49.44 -37.33 25.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.206 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -72.95 -29.27 62.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.423 1.077 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -59.85 -57.54 12.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.67 1.231 . . . . 0.0 108.341 -179.948 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.71 64.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.458 1.098 . . . . 0.0 109.252 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.7 tmm_? . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -179.995 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.637 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.7 OUTLIER -57.86 -51.8 68.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.314 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 29.1 mp0 -70.41 -18.09 63.02 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.295 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.5 -42.14 25.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.404 ' NE2' HD13 ' A' ' 37' ' ' LEU . 6.5 pt20 -69.65 -32.81 71.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 1.003 HG22 HD11 ' A' ' 37' ' ' LEU . 65.6 t -74.8 -58.53 4.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 63' ' ' LEU . 21.4 tp -50.68 -25.66 4.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -50.64 40.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.824 ' CD2' HD21 ' A' ' 37' ' ' LEU . 4.3 pp -77.81 -21.04 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.725 HG22 HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -73.22 -44.3 55.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.32 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.465 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 4.4 t0 -58.54 -47.28 84.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.88 -55.18 32.43 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.569 1.168 . . . . 0.0 110.352 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.637 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.33 103.58 0.28 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.467 1.104 . . . . 0.0 110.952 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.637 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 4.7 m-85 -163.06 68.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.483 0.755 . . . . 0.0 110.996 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.593 ' C ' ' O ' ' A' ' 28' ' ' TYR . 46.8 m -21.44 -91.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -147.13 -54.48 0.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.791 ' HA ' HD11 ' A' ' 41' ' ' ILE . 19.3 t-160 -49.03 -29.25 4.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.639 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.465 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -72.52 -48.95 21.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.629 1.205 . . . . 0.0 111.056 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.864 HD13 HG13 ' A' ' 20' ' ' VAL . 2.8 mt -52.85 -25.58 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 109.36 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -77.71 -39.77 43.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.938 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -84.99 -16.12 41.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.624 ' CD ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -90.86 -58.51 2.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.635 1.209 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 1.003 HD11 HG22 ' A' ' 20' ' ' VAL . 14.9 mt -83.2 -49.92 8.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.594 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 2.8 t-80 152.99 142.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.698 -179.929 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 38' ' ' HIS . 2.8 mp -39.67 100.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -172.27 45.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.999 179.939 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.791 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.3 mt -50.24 -33.92 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.335 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.94 -41.29 82.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.5 OUTLIER -57.85 -39.11 76.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.373 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.507 ' CG2' HG21 ' A' ' 33' ' ' ILE . 2.5 t -57.95 -50.19 78.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.08 -39.87 9.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . 0.483 ' O ' ' CG ' ' A' ' 49' ' ' MET . 6.5 m -74.17 -35.99 64.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.133 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 8.4 m-70 -72.4 -32.83 66.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.677 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.547 ' NE ' HG21 ' A' ' 60' ' ' VAL . 23.7 mtt180 -59.23 -57.19 14.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . 0.483 ' CG ' ' O ' ' A' ' 46' ' ' THR . 17.9 ptp -53.49 -37.27 62.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 111.077 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.438 ' N ' ' HG3' ' A' ' 49' ' ' MET . 6.7 m-80 -67.98 -35.27 78.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.593 1.183 . . . . 0.0 109.338 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.656 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -69.64 -21.22 63.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.614 ' CE ' HD12 ' A' ' 63' ' ' LEU . 31.6 mmt -89.68 -18.69 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.88 -32.26 16.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 110.25 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 7.5 mmmt -82.17 -55.55 4.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 51' ' ' MET . 1.9 mp -77.15 -4.77 46.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.406 1.066 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 52.6 mt-30 48.94 44.82 22.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.33 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.55 HG12 ' N ' ' A' ' 58' ' ' HIS . 48.4 t -105.99 169.04 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.55 ' N ' HG12 ' A' ' 57' ' ' VAL . 14.3 t-80 -66.22 -85.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.585 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.539 ' HB3' HG22 ' A' ' 61' ' ' THR . 0.0 OUTLIER -122.84 -175.17 3.1 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.922 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.588 ' O ' HD12 ' A' ' 64' ' ' LEU . 30.9 t -62.85 -36.38 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.539 HG22 ' HB3' ' A' ' 59' ' ' LYS . 2.6 t -55.31 -49.61 71.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.432 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.478 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -65.77 -16.83 64.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 21' ' ' LEU . 2.7 mt -76.63 -47.18 23.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.588 HD12 ' O ' ' A' ' 60' ' ' VAL . 7.1 mp -56.15 -36.15 67.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -79.71 -20.34 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 7.2 m -74.33 -59.91 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 108.3 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -54.2 -47.04 72.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.341 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 19' ' ' GLN . 4.0 mm? . . . . . 0 N--CA 1.451 -0.407 0 N-CA-C 109.38 -0.6 . . . . 0.0 109.38 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.81 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.2 OUTLIER -56.22 -49.26 74.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.447 ' CA ' ' SD ' ' A' ' 51' ' ' MET . 3.1 mp0 -65.9 -54.03 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.79 -33.72 68.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.32 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 15' ' ' LEU . 2.6 tp-100 -63.66 -53.11 56.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.433 179.882 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 1.122 HG11 ' CE1' ' A' ' 47' ' ' HIS . 5.9 t -68.0 -50.8 55.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.317 179.903 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 63' ' ' LEU . 25.9 tp -52.1 -24.13 6.42 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.6 -54.16 15.36 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.551 1.157 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.577 ' HB2' ' CE1' ' A' ' 28' ' ' TYR . 1.3 pp -73.76 -39.95 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.939 HG13 HD11 ' A' ' 33' ' ' ILE . 1.2 tt -50.66 -40.73 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.477 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 12.8 t0 -64.26 -43.36 95.12 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.453 1.095 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -71.66 -5.06 30.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 0.0 110.328 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.514 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 79.65 123.49 0.43 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' A' ' 23' ' ' LEU . 6.6 m-85 -152.16 -47.28 0.11 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.525 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.5 m 84.51 149.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 110.434 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m120 -43.12 -29.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.358 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.406 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -78.17 -42.98 29.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.079 . . . . 0.0 109.644 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -70.52 -48.73 34.78 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.939 HD11 HG13 ' A' ' 24' ' ' ILE . 3.4 mt -52.49 -50.33 39.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.397 0.704 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.468 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 11.7 p -65.57 -33.77 76.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.01 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 7.4 tm-20 -68.87 -29.78 68.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD13 ' A' ' 37' ' ' LEU . 2.5 tttp -90.98 -54.01 4.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.224 -179.938 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.622 HD13 ' HD3' ' A' ' 36' ' ' LYS . 0.6 OUTLIER -73.26 -56.77 4.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.57 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.4 p80 157.48 155.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 109.513 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.518 ' O ' HG23 ' A' ' 39' ' ' ILE . 3.8 tp -60.15 104.61 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.872 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 1.8 t -179.01 50.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.48 1.112 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.6 mt -46.89 -32.13 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 45' ' ' GLU . 0.5 OUTLIER -64.52 -48.06 76.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 109.253 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -56.32 -35.6 67.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.426 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.773 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.4 t -63.33 -42.68 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.413 ' O ' ' HB3' ' A' ' 48' ' ' ARG . 29.5 mm-40 -52.74 -35.24 55.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.251 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 92.1 m -63.98 -51.41 64.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.45 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 1.122 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -63.43 -32.72 74.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.626 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.964 HH21 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -53.73 -45.0 70.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.449 1.093 . . . . 0.0 110.302 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 ttt -62.71 -40.03 95.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 111.02 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -63.45 -49.02 75.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.242 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.934 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -61.24 -40.62 94.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.94 -8.55 56.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -90.48 -37.05 14.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 12.5 mmtp -90.21 -38.56 13.38 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.339 1.024 . . . . 0.0 109.25 -179.91 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.934 HD12 ' O ' ' A' ' 51' ' ' MET . 1.3 mt -79.63 -35.4 39.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 54.7 mt-30 65.01 38.2 6.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 110.338 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.566 HG21 ' HG ' ' A' ' 63' ' ' LEU . 10.7 m -96.32 -153.49 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.449 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.4 OUTLIER -101.53 -76.98 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.67 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -142.4 -161.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.77 HG22 ' CZ ' ' A' ' 48' ' ' ARG . 98.0 t -56.65 -50.98 71.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.361 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 17.4 m -52.12 -50.61 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -64.37 -34.95 79.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -66.97 -46.63 74.05 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.384 179.885 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.61 HD13 ' O ' ' A' ' 60' ' ' VAL . 3.8 mp -50.0 -37.62 33.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -72.01 -28.12 63.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.395 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -69.01 -61.2 1.89 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 108.286 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -59.15 -21.25 59.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.387 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.9 mtt85 . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.56 1.162 . . . . 0.0 110.298 179.958 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.503 ' O ' ' CB ' ' A' ' 19' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.63 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.2 mpt_? -66.61 -34.54 78.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.421 ' O ' ' HE1' ' A' ' 51' ' ' MET . 0.1 OUTLIER -63.62 -57.17 10.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.265 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 82.7 mtt180 -70.2 -34.41 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.503 ' CB ' ' O ' ' A' ' 15' ' ' LEU . 38.1 tp60 -54.82 -42.34 71.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 0.0 110.237 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.978 HG22 ' CD2' ' A' ' 37' ' ' LEU . 87.2 t -75.97 -28.79 19.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 1.101 HD21 ' CD2' ' A' ' 63' ' ' LEU . 0.2 OUTLIER -63.5 -37.8 88.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.232 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.48 -45.81 74.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.901 HD12 ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -71.1 -58.86 3.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.873 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.619 HG22 ' HA ' ' A' ' 21' ' ' LEU . 6.1 tt -46.01 -34.52 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 16.1 t0 -62.65 -44.5 96.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.423 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.5 OUTLIER -58.79 -52.63 64.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.33 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.556 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 139.97 122.84 1.97 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.458 1.099 . . . . 0.0 111.014 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.901 ' CZ ' HD12 ' A' ' 23' ' ' LEU . 93.1 m-85 -164.47 -40.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 0.806 . . . . 0.0 111.013 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.78 -75.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 110.343 179.913 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.462 ' HB3' HG23 ' A' ' 41' ' ' ILE . 9.7 m120 -161.15 -52.79 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.549 ' HA ' HD11 ' A' ' 41' ' ' ILE . 2.2 p80 -56.36 -44.49 80.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.644 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -63.11 -50.51 62.62 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.413 1.071 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.523 HG12 HD21 ' A' ' 23' ' ' LEU . 11.1 mt -57.7 -17.05 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.593 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.1 p -88.48 -45.94 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 110.009 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.6 -28.45 63.82 Favored 'General case' 0 C--N 1.323 -0.566 0 O-C-N 124.545 1.153 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.7 ' HD3' HD13 ' A' ' 23' ' ' LEU . 9.4 tttp -93.57 -52.54 4.44 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.978 ' CD2' HG22 ' A' ' 20' ' ' VAL . 1.3 tp -91.62 24.62 3.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.593 ' CA ' ' O ' ' A' ' 34' ' ' SER . 44.6 m-70 58.14 153.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.557 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.41 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.5 mt -38.61 112.28 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.846 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.1 OUTLIER -176.72 51.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.998 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.549 HD11 ' HA ' ' A' ' 31' ' ' HIS . 17.7 mt -78.76 -32.1 15.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.425 1.078 . . . . 0.0 109.313 179.907 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -67.67 -52.28 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.515 HG21 ' OG ' ' A' ' 40' ' ' SER . 6.1 t -55.58 -35.62 65.99 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 1.169 . . . . 0.0 110.473 179.904 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.846 HG23 ' O ' ' A' ' 40' ' ' SER . 43.6 t -59.29 -41.72 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -53.91 -48.25 70.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.07 . . . . 0.0 110.366 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.8 m -69.93 -38.53 76.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.555 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -64.89 -40.97 95.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.519 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.66 ' HD2' HG23 ' A' ' 60' ' ' VAL . 23.9 ttp180 -52.67 -45.74 66.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.418 1.074 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.55 -21.54 60.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.1 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -70.04 -55.88 8.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.352 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.743 ' HG3' HD11 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.53 -12.38 61.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.455 ' HG3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -72.7 -41.29 65.45 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.501 1.125 . . . . 0.0 110.951 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 1.7 ttt180 -88.53 -15.13 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.164 . . . . 0.0 110.357 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 5.5 mmtm -91.19 -56.29 3.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.561 1.163 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.625 HD23 ' O ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -77.82 -21.25 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 40.7 mt-30 70.48 84.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.666 HG21 ' HA ' ' A' ' 63' ' ' LEU . 1.3 p -147.13 -174.36 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.628 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.6 t60 -94.72 -74.88 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.598 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.404 ' O ' ' N ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -140.69 -175.19 4.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.66 HG23 ' HD2' ' A' ' 48' ' ' ARG . 59.4 t -50.7 -38.45 17.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 87.8 m -59.79 -54.38 46.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 110.351 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB3' HG22 ' A' ' 57' ' ' VAL . 24.5 tp10 -70.76 -30.07 66.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 1.101 ' CD2' HD21 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -61.06 -48.81 80.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.095 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.486 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.6 OUTLIER -56.55 -43.29 79.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.346 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -62.74 -21.75 66.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.428 1.08 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.22 -55.13 5.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.294 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -58.14 -43.81 87.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.27 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.3 mt . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.373 -0.602 . . . . 0.0 109.373 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.695 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.81 -55.56 10.79 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 110.298 179.9 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.458 ' CG ' ' HG3' ' A' ' 51' ' ' MET . 2.1 mp0 -77.14 -15.47 59.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 110.269 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 15.6 mtm-85 -77.87 -45.47 24.16 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.538 1.149 . . . . 0.0 110.359 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.432 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 23.6 pt20 -73.6 -45.27 54.11 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.573 1.17 . . . . 0.0 110.261 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.858 HG22 HD11 ' A' ' 37' ' ' LEU . 65.7 t -61.56 -57.98 9.63 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.566 1.166 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.926 HD11 HD22 ' A' ' 63' ' ' LEU . 13.3 tp -51.18 -29.97 15.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -66.34 -57.3 7.77 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.534 1.146 . . . . 0.0 109.252 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 1.058 HD12 ' N ' ' A' ' 24' ' ' ILE . 2.9 pp -68.24 -41.62 80.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 1.058 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -57.72 -39.7 71.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.507 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 18.8 t0 -54.95 -42.77 72.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.83 -41.78 51.57 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.466 1.104 . . . . 0.0 110.219 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.403 ' O ' ' HA ' ' A' ' 24' ' ' ILE . . . 164.1 -111.81 0.48 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 36' ' ' LYS . 21.9 m-85 57.28 63.57 1.84 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 0.735 . . . . 0.0 111.009 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' TYR . 70.9 p -32.91 -62.85 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.372 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.465 ' O ' ' CG2' ' A' ' 33' ' ' ILE . 14.0 m120 -164.12 -43.38 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.428 1.08 . . . . 0.0 109.306 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 28.0 t-80 -65.14 -45.15 86.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.56 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.14 31.56 Favored Glycine 0 CA--C 1.532 1.124 0 O-C-N 124.418 1.074 . . . . 0.0 110.918 -179.887 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.746 HD11 HG13 ' A' ' 20' ' ' VAL . 14.7 tt -48.81 -37.41 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 0.809 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.433 ' O ' ' C ' ' A' ' 38' ' ' HIS . 5.6 p -64.39 -41.38 96.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -75.36 -15.7 60.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 110.328 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 28' ' ' TYR . 51.0 tttt -89.87 -59.07 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.296 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.858 HD11 HG22 ' A' ' 20' ' ' VAL . 10.0 mt -78.8 -52.49 8.28 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.472 1.108 . . . . 0.0 109.344 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.582 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.6 m80 157.14 139.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.15 . . . . 0.0 109.605 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.451 ' O ' HG23 ' A' ' 39' ' ' ILE . 1.0 OUTLIER -43.04 103.01 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.468 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.3 OUTLIER 177.99 54.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.054 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.405 HG23 ' HB3' ' A' ' 30' ' ' ASN . 8.2 mt -45.51 -32.15 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -66.0 -44.86 83.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.449 1.093 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.526 ' O ' ' CE1' ' A' ' 47' ' ' HIS . 0.6 OUTLIER -58.34 -40.97 83.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.575 HG22 ' CD1' ' A' ' 33' ' ' ILE . 2.4 t -54.35 -41.77 54.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.44 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -55.01 -48.32 73.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 7.7 m -53.61 -34.97 60.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.085 . . . . 0.0 110.406 179.875 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.526 ' CE1' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -73.39 -35.73 65.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.579 -179.944 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.722 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -48.56 -44.7 36.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.3 ttp -71.68 -39.98 69.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 111.084 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 71.3 m-20 -56.34 -48.59 76.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.575 1.172 . . . . 0.0 109.263 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.811 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.2 mtp -56.55 -43.61 80.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.978 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.425 ' HE3' ' HG ' ' A' ' 63' ' ' LEU . 32.7 mmt -75.42 -4.15 37.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 111.014 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.65 -42.1 10.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.122 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 2.0 mmpp? -89.28 -49.06 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.811 HD12 ' O ' ' A' ' 51' ' ' MET . 1.5 mp -69.82 -54.16 14.84 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . 0.497 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.5 mt-30 86.08 35.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 110.233 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.767 HG12 ' HG2' ' A' ' 62' ' ' GLU . 1.5 t -87.72 -144.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.484 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -106.79 -84.67 0.51 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.468 1.105 . . . . 0.0 109.558 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.428 ' HD2' ' NH1' ' A' ' 48' ' ' ARG . 0.1 OUTLIER -135.16 -165.6 1.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.251 -179.908 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.739 HG13 HG12 ' A' ' 24' ' ' ILE . 78.3 t -59.5 -52.56 59.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.09 -45.66 52.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.324 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.767 ' HG2' HG12 ' A' ' 57' ' ' VAL . 5.0 tp10 -59.26 -47.89 83.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 110.262 -179.885 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.926 HD22 HD11 ' A' ' 21' ' ' LEU . 4.6 mt -59.13 -33.75 71.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.234 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.603 HD22 ' O ' ' A' ' 24' ' ' ILE . 2.3 mt -62.95 -30.33 71.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . 0.402 ' OD1' ' O ' ' A' ' 65' ' ' ASN . 10.2 t30 -90.03 -6.78 55.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 26.3 m -90.19 -60.39 1.94 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 108.307 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.507 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -61.26 -54.7 40.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.422 1.076 . . . . 0.0 109.332 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.196 -179.938 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 26.8 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 20' ' ' VAL . 6.2 mpt_? -61.56 -54.9 36.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.425 ' HB3' ' HG3' ' A' ' 51' ' ' MET . 10.2 mp0 -79.89 -31.44 40.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.312 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 9.3 mtt180 -53.49 -33.08 52.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -87.95 -35.28 17.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 0.0 110.336 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.8 t -71.8 -44.17 68.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 1.091 HD21 HD22 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -60.51 -62.25 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttp -45.65 -36.86 5.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.872 HD22 HD13 ' A' ' 33' ' ' ILE . 5.0 tt -75.95 -57.11 4.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.636 ' O ' HD21 ' A' ' 64' ' ' LEU . 1.5 tt -44.37 -38.15 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.598 ' HA ' HD23 ' A' ' 64' ' ' LEU . 30.7 m-20 -60.35 -50.71 72.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 28.7 tp10 -47.93 -23.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.61 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 110.89 92.99 2.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.579 1.174 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -165.27 70.35 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.757 . . . . 0.0 110.968 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.54 ' C ' ' O ' ' A' ' 28' ' ' TYR . 16.4 m -25.11 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.546 1.154 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -135.81 -48.61 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.37 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -59.84 -23.54 63.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.4 1.062 . . . . 0.0 109.571 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.86 -52.85 4.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.562 1.164 . . . . 0.0 110.95 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.872 HD13 HD22 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -52.06 -47.15 43.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 0.757 . . . . 0.0 109.335 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 38' ' ' HIS . 4.0 m -61.81 -37.65 85.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 109.975 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -59.45 -35.68 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 110.239 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.676 ' CD ' HD11 ' A' ' 23' ' ' LEU . 8.0 mttt -91.56 -44.45 9.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.605 1.191 . . . . 0.0 109.334 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.731 HD21 HG22 ' A' ' 20' ' ' VAL . 3.5 mp -88.39 24.95 1.77 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.49 ' N ' ' O ' ' A' ' 34' ' ' SER . 69.0 t60 58.98 152.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.451 1.094 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.46 ' O ' HG23 ' A' ' 39' ' ' ILE . 0.7 OUTLIER -39.37 113.37 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 109.275 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.98 47.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.455 ' N ' ' OG ' ' A' ' 34' ' ' SER . 2.4 mt -55.25 -34.63 33.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.324 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.37 -46.05 71.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.9 m -51.52 -37.21 48.21 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.576 1.172 . . . . 0.0 110.35 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.487 HG21 ' CG2' ' A' ' 33' ' ' ILE . 34.6 t -67.19 -38.04 80.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.841 ' HG3' HH21 ' A' ' 48' ' ' ARG . 48.7 tt0 -48.82 -45.9 41.1 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 110.337 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 50.3 m -66.74 -43.97 82.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.435 ' O ' ' SD ' ' A' ' 51' ' ' MET . 66.3 m170 -57.68 -42.05 82.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.666 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.841 HH21 ' HG3' ' A' ' 45' ' ' GLU . 49.5 mtm180 -52.31 -50.68 61.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 110.304 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -50.9 -37.23 42.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.928 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -66.43 -48.17 70.86 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.504 ' HB3' HD11 ' A' ' 63' ' ' LEU . 1.6 mpp? -64.1 -55.1 24.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.396 1.06 . . . . 0.0 110.987 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.524 ' SD ' HG23 ' A' ' 57' ' ' VAL . 35.5 mmt -51.13 -27.38 8.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 37.5 ttp85 -91.2 -38.16 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -58.83 3.18 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.452 1.095 . . . . 0.0 109.251 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.655 HD21 HD11 ' A' ' 21' ' ' LEU . 1.3 mp -71.27 -23.61 62.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.348 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 8.1 mt-30 65.17 31.93 10.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.329 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.531 HG23 ' N ' ' A' ' 58' ' ' HIS . 10.0 m -88.02 -149.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.531 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -107.14 -77.94 0.59 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.48 -162.73 1.26 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.641 HG23 ' HD2' ' A' ' 48' ' ' ARG . 79.5 t -64.13 -35.09 72.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.424 ' HA ' HD12 ' A' ' 64' ' ' LEU . 8.0 m -61.39 -56.26 22.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.107 . . . . 0.0 110.454 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -60.84 -33.25 72.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 1.091 HD22 HD21 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -60.73 -45.92 92.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.636 HD21 ' O ' ' A' ' 24' ' ' ILE . 12.5 mt -54.93 -40.55 70.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -68.32 -19.93 64.71 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.527 1.142 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -74.74 -55.25 6.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.562 1.164 . . . . 0.0 108.351 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.497 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.98 -45.78 92.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 110.346 -179.996 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.407 ' O ' ' HG2' ' A' ' 19' ' ' GLN . 6.8 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.482 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 0.0 OUTLIER -72.94 -47.71 43.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.485 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 15.4 mp0 -77.86 -35.77 50.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -55.58 -37.61 68.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.616 ' NE2' HD13 ' A' ' 37' ' ' LEU . 6.5 pt20 -75.16 -35.23 61.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.81 HG22 HD11 ' A' ' 37' ' ' LEU . 79.8 t -75.53 -50.46 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.845 HD21 HD11 ' A' ' 63' ' ' LEU . 0.2 OUTLIER -51.19 -32.76 24.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mttt -64.99 -57.07 9.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.734 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.4 pp -68.37 -53.42 24.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.734 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.3 tt -41.96 -41.46 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.98 -44.91 94.2 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -63.91 -58.53 6.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.25 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.647 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.63 115.48 0.71 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.609 1.193 . . . . 0.0 111.038 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.647 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 83.9 m-85 -164.43 70.24 0.18 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.568 0.805 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.713 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.0 OUTLIER -19.93 -66.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.414 179.916 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.713 ' H ' HG23 ' A' ' 29' ' ' THR . 1.2 m120 -167.47 -56.48 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.713 ' HA ' HD11 ' A' ' 41' ' ' ILE . 3.5 p-80 -56.2 -24.09 39.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.455 1.097 . . . . 0.0 109.463 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -73.87 -44.32 31.37 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.391 1.057 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.745 HD13 HG13 ' A' ' 20' ' ' VAL . 3.2 mt -60.55 -23.54 28.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 0.748 . . . . 0.0 109.234 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -71.33 -50.86 28.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.063 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -67.97 -9.75 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.56 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.1 OUTLIER -90.62 -49.62 6.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.084 . . . . 0.0 109.292 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.81 HD11 HG22 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -120.07 44.04 2.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.329 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.466 ' N ' ' O ' ' A' ' 34' ' ' SER . 76.6 m80 59.99 152.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.533 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 mp -40.73 124.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.237 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.18 45.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.586 1.179 . . . . 0.0 110.024 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.713 HD11 ' HA ' ' A' ' 31' ' ' HIS . 8.2 mt -56.65 -39.28 62.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 13.1 mttt -64.78 -41.1 96.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 109.217 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.871 HG22 ' CD2' ' A' ' 47' ' ' HIS . 3.3 m -57.61 -35.32 70.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.466 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.546 HG22 HG21 ' A' ' 33' ' ' ILE . 69.5 t -62.38 -46.2 96.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.437 ' O ' ' HG3' ' A' ' 48' ' ' ARG . 4.1 tt0 -51.67 -36.69 47.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 110.401 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 3.3 m -82.99 -34.22 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.871 ' CD2' HG22 ' A' ' 43' ' ' THR . 7.2 m-70 -69.41 -49.23 57.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.621 1.201 . . . . 0.0 109.582 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.507 ' CD ' ' N ' ' A' ' 49' ' ' MET . 0.0 OUTLIER -54.44 -47.71 72.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 110.239 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . 0.507 ' N ' ' CD ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -52.68 -40.18 62.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -63.57 -37.74 88.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.279 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.919 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -67.16 -27.57 67.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.51 ' SD ' HG23 ' A' ' 57' ' ' VAL . 28.6 mmt -70.58 -33.86 71.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 27.2 mtt180 -81.68 -44.45 17.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.67 -59.81 4.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 63' ' ' LEU . 1.0 OUTLIER -68.93 -20.49 64.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 63.65 33.42 13.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.219 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.658 HG21 ' HB2' ' A' ' 63' ' ' LEU . 12.4 m -92.77 -146.49 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.556 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.3 m170 -110.76 -83.41 0.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.657 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.43 -174.59 3.21 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.104 . . . . 0.0 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.0 t -54.15 -32.74 23.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.664 ' HA ' HD12 ' A' ' 64' ' ' LEU . 6.0 m -66.07 -51.16 60.69 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.115 . . . . 0.0 110.389 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.421 ' CB ' ' HB2' ' A' ' 58' ' ' HIS . 8.2 tp10 -62.78 -37.93 88.62 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.417 1.073 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 55' ' ' LEU . 12.0 tp -67.06 -36.73 82.66 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.574 1.171 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.664 HD12 ' HA ' ' A' ' 61' ' ' THR . 3.6 mt -53.99 -44.8 71.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -65.41 -31.36 72.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -56.95 14.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 108.358 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.89 -45.66 91.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 109.221 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 88.3 mtt180 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.329 -179.977 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.557 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -56.57 -54.51 45.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.165 . . . . 0.0 110.32 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.6 mp0 -60.13 -49.5 77.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.431 1.082 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ttt180 -56.89 -32.97 66.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 110.339 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -50.45 69.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.708 HG21 ' CD2' ' A' ' 47' ' ' HIS . 2.6 t -68.62 -48.33 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.963 ' CD1' HD21 ' A' ' 63' ' ' LEU . 5.6 tp -52.88 -20.64 3.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.59 -54.26 6.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.622 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.2 pp -71.13 -43.54 67.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.611 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -53.44 -47.32 59.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.503 ' OD2' ' HB1' ' A' ' 67' ' ' ALA . 0.2 OUTLIER -56.21 -38.22 70.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 0.0 109.323 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -89.26 25.02 2.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.524 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 78.11 128.75 0.48 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.556 1.16 . . . . 0.0 110.961 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.567 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.44 79.42 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 111.007 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 72.9 p -42.74 -94.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.449 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.565 ' ND2' HG23 ' A' ' 41' ' ' ILE . 3.1 m-20 -141.62 -56.83 0.48 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -45.57 -31.06 1.67 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.68 -41.08 13.44 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.574 HD13 ' CG1' ' A' ' 20' ' ' VAL . 2.7 mt -63.81 -24.88 36.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.544 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -73.36 -52.15 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.09 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -67.13 -18.77 65.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 110.281 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD22 ' A' ' 23' ' ' LEU . 33.4 tttp -92.74 -55.81 3.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.7 ' CD2' HG22 ' A' ' 20' ' ' VAL . 6.4 mp -98.31 31.97 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.544 ' CA ' ' O ' ' A' ' 34' ' ' SER . 17.3 m-70 60.36 141.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.433 1.083 . . . . 0.0 109.604 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.644 ' H ' HD12 ' A' ' 39' ' ' ILE . 4.7 mp -37.19 119.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.905 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.407 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.2 OUTLIER 179.88 44.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.5 1.125 . . . . 0.0 110.048 -179.924 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.565 HG23 ' ND2' ' A' ' 30' ' ' ASN . 10.2 mm -52.85 -39.46 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.225 -179.89 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -63.44 -45.49 90.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.407 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 1.0 OUTLIER -52.79 -35.84 57.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.71 HG13 ' CE1' ' A' ' 47' ' ' HIS . 48.4 t -64.89 -38.51 82.94 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -51.13 -46.97 62.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.2 m -76.6 -46.41 26.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.335 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.71 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -52.23 -41.82 63.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.608 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.47 ' O ' ' HG2' ' A' ' 52' ' ' MET . 11.1 ttm105 -58.57 -57.15 14.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.257 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -41.4 -30.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 111.0 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 27.8 m-20 -83.53 -44.06 15.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 109.389 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.45 ' HE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -58.82 -24.73 62.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 0.0 111.029 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.883 ' HE1' HD13 ' A' ' 63' ' ' LEU . 24.1 mmt -80.37 -49.46 11.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -1.19 11.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -91.12 -62.24 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 55' ' ' LEU . 0.1 OUTLIER -90.9 -9.6 45.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.198 . . . . 0.0 109.261 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . 0.51 ' N ' ' O ' ' A' ' 52' ' ' MET . 8.9 mt-30 69.88 61.31 0.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.236 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.823 HG11 ' HA ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -119.97 152.85 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -79.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.586 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.405 ' O ' ' HB3' ' A' ' 63' ' ' LEU . 17.9 tttt -128.1 -147.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 74.5 t -77.65 -33.88 19.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.369 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . 0.548 HG23 ' N ' ' A' ' 62' ' ' GLU . 3.7 t -62.7 -57.85 9.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.602 1.189 . . . . 0.0 110.474 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . 0.548 ' N ' HG23 ' A' ' 61' ' ' THR . 0.3 OUTLIER -62.78 -36.76 84.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.351 179.836 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.963 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -63.36 -44.68 94.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 61' ' ' THR . 7.5 mt -50.74 -41.29 56.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 44.9 m-20 -67.25 -26.67 66.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 109.366 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . 0.413 ' HB2' HG11 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -68.95 -34.62 75.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.555 1.159 . . . . 0.0 108.349 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.503 ' HB1' ' OD2' ' A' ' 25' ' ' ASP . . . -88.26 -48.6 7.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.419 1.074 . . . . 0.0 110.326 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.43 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.44 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.72 -46.79 68.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.953 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.532 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 23.5 mp0 -81.41 -23.77 37.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.157 . . . . 0.0 110.26 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.43 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.51 -33.74 74.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.548 ' HG3' HG23 ' A' ' 20' ' ' VAL . 8.7 pt20 -77.46 -40.59 42.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.359 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 1.032 HG22 HD11 ' A' ' 37' ' ' LEU . 43.1 t -76.63 -52.34 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.411 179.873 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.852 HD13 HD21 ' A' ' 63' ' ' LEU . 9.4 tp -50.15 -34.46 22.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.387 1.054 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.97 -56.51 18.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.396 1.06 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.755 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.8 pp -68.37 -43.59 77.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.755 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.4 OUTLIER -49.51 -27.54 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.448 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 74.3 m-20 -75.2 -46.17 35.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.25 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -61.13 -54.12 48.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.554 1.159 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.634 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 148.09 109.43 0.54 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.545 1.153 . . . . 0.0 110.968 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.634 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -164.35 69.12 0.17 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 0.751 . . . . 0.0 111.042 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.604 ' C ' ' O ' ' A' ' 28' ' ' TYR . 20.9 p -19.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.482 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -149.67 -51.04 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.218 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.597 ' HA ' HD11 ' A' ' 41' ' ' ILE . 66.2 t60 -59.63 -23.86 63.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 0.0 109.591 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -71.8 -49.61 22.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.811 HD13 HG13 ' A' ' 20' ' ' VAL . 5.6 mt -58.14 -31.01 40.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 109.357 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -68.91 -38.93 79.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.424 1.078 . . . . 0.0 110.015 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.45 -10.09 54.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.188 -179.884 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.671 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -90.78 -60.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.611 1.195 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 1.032 HD11 HG22 ' A' ' 20' ' ' VAL . 3.3 mt -86.83 -47.17 9.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.615 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 13.1 t60 153.31 144.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.614 1.196 . . . . 0.0 109.592 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.447 ' H ' HD12 ' A' ' 39' ' ' ILE . 3.6 mp -39.82 107.24 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 109.212 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.449 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.1 OUTLIER -173.41 41.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.03 179.922 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.597 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.5 mt -48.13 -38.93 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -41.23 97.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.449 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -57.32 -44.15 83.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 110.399 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.437 HG13 ' CE1' ' A' ' 47' ' ' HIS . 54.8 t -55.61 -38.0 48.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -54.82 -50.57 68.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.252 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 76.8 m -73.21 -43.12 61.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.177 . . . . 0.0 110.446 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.585 ' NE2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -52.96 -43.2 66.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.653 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.547 ' HG3' HG23 ' A' ' 60' ' ' VAL . 4.6 tmm_? -59.11 -47.65 84.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . 0.415 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 0.6 OUTLIER -46.0 -37.97 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 111.035 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.402 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 73.7 m-20 -66.5 -43.57 84.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.967 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -60.48 -33.15 72.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 111.012 179.939 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.621 ' SD ' HG23 ' A' ' 57' ' ' VAL . 29.8 mmt -70.74 -29.96 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.64 -24.51 25.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 110.321 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -85.47 -55.64 3.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.21 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.967 HD12 ' O ' ' A' ' 51' ' ' MET . 1.1 mp -75.02 -18.83 60.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 67.05 17.07 10.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.47 1.107 . . . . 0.0 110.345 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.741 HG21 ' HB2' ' A' ' 63' ' ' LEU . 29.5 m -75.35 -134.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.604 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.2 OUTLIER -129.14 -70.33 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 109.564 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.84 -155.89 0.71 Allowed 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.388 1.055 . . . . 0.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.547 HG23 ' HG3' ' A' ' 48' ' ' ARG . 87.9 t -72.0 -31.09 39.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.244 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.3 m -64.73 -59.09 4.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.393 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -56.72 -43.16 80.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.852 HD21 HD13 ' A' ' 21' ' ' LEU . 3.7 tp -63.99 -43.13 96.63 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.711 HD21 ' O ' ' A' ' 24' ' ' ILE . 3.8 mt -48.57 -35.44 13.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.343 179.899 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -74.34 -31.21 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . 0.472 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -57.48 -55.53 33.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 108.331 179.914 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -66.91 -51.18 58.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.378 1.048 . . . . 0.0 109.356 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.417 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 4.4 mm? . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.77 -42.1 64.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.572 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 1.9 mp0 -83.26 -31.42 26.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.338 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.417 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 35.1 mtt-85 -63.7 -42.88 97.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.279 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.499 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.1 pt20 -67.1 -45.91 75.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 0.815 HG22 ' CD2' ' A' ' 37' ' ' LEU . 90.7 t -71.5 -35.65 57.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.259 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 63' ' ' LEU . 16.0 tp -62.35 -61.57 2.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 62.5 tttt -44.17 -38.51 3.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.596 1.185 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 37' ' ' LEU . 9.2 tt -75.57 -56.16 4.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.697 HG23 ' CD1' ' A' ' 64' ' ' LEU . 2.6 tt -51.2 -26.62 5.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.459 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.4 OUTLIER -64.85 -60.52 2.98 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -51.92 -20.29 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.416 179.884 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.58 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 138.39 -150.91 21.27 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.919 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.599 ' CZ ' ' CE ' ' A' ' 36' ' ' LYS . 3.4 m-85 73.29 71.18 0.12 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.542 0.79 . . . . 0.0 110.995 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.662 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -36.36 -62.46 0.45 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.423 1.077 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.662 ' H ' HG23 ' A' ' 29' ' ' THR . 2.8 m120 -155.76 -53.28 0.09 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.901 ' HA ' HD11 ' A' ' 41' ' ' ILE . 21.5 t60 -58.51 -19.17 35.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.538 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -81.61 -48.37 5.91 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.574 1.171 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.634 HD13 HD22 ' A' ' 23' ' ' LEU . 1.0 OUTLIER -60.81 -16.39 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 0.746 . . . . 0.0 109.307 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.473 ' OG ' HD13 ' A' ' 39' ' ' ILE . 0.5 OUTLIER -84.5 -44.89 13.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -83.12 -21.62 33.58 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 110.348 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.615 ' HD3' HD11 ' A' ' 23' ' ' LEU . 6.7 tttm -91.07 -56.33 3.21 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.429 1.081 . . . . 0.0 109.36 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 23' ' ' LEU . 4.9 tp -80.83 -53.61 6.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.584 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER 156.69 138.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.42 1.075 . . . . 0.0 109.614 179.911 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' OG ' ' A' ' 34' ' ' SER . 40.6 mm -40.73 103.81 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 109.197 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.45 ' O ' HG22 ' A' ' 43' ' ' THR . 0.1 OUTLIER -179.35 52.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.007 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.901 HD11 ' HA ' ' A' ' 31' ' ' HIS . 28.9 mt -61.01 -29.94 46.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -70.54 -37.49 74.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.45 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -64.62 -35.59 81.49 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.485 1.116 . . . . 0.0 110.389 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 70.2 t -68.06 -31.52 52.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.416 1.072 . . . . 0.0 109.202 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -59.07 -55.85 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.6 m -61.68 -36.57 81.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.605 1.191 . . . . 0.0 110.431 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.673 ' CE1' ' SD ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -70.1 -42.72 72.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.534 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.577 ' HG3' HG23 ' A' ' 60' ' ' VAL . 16.0 ttp-105 -45.64 -42.93 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.6 mtt -67.2 -43.73 81.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . 0.401 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 10.3 m-20 -50.52 -43.44 55.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.822 ' HB3' HD11 ' A' ' 63' ' ' LEU . 3.6 mtp -57.9 -49.05 78.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.6 1.188 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 33.5 mmt -67.01 -6.47 17.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 -179.896 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.46 -39.2 12.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.406 1.066 . . . . 0.0 110.322 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 26.3 mmtt -91.16 -49.83 6.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.83 HD22 HD21 ' A' ' 63' ' ' LEU . 1.1 mt -69.65 -37.57 76.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.239 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . 0.408 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.2 mt-30 66.17 27.92 10.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.508 HG13 ' HB3' ' A' ' 55' ' ' LEU . 4.4 m -90.47 -160.34 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 59' ' ' LYS . 18.5 t-80 -108.87 105.88 15.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.518 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.429 ' O ' ' O ' ' A' ' 58' ' ' HIS . 13.6 tttt 47.69 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.577 HG23 ' HG3' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -73.03 -22.01 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 7.0 m -55.97 -52.11 65.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.435 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.2 tp10 -64.17 -23.01 67.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 110.32 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 21' ' ' LEU . 4.6 mt -68.02 -44.61 76.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.697 ' CD1' HG23 ' A' ' 24' ' ' ILE . 5.1 mp -57.85 -39.47 77.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -78.88 -11.57 60.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.274 -179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 23.1 m -86.62 -60.18 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 108.25 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -52.82 -33.43 49.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 110.34 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LEU . . . . . 0.606 HD23 HE21 ' A' ' 19' ' ' GLN . 2.4 tt . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 47' ' ' HIS . 3.5 mmt180 -61.03 -55.34 33.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 110.308 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 9.6 mp0 -67.87 -10.95 57.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -88.8 -36.32 16.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.12 . . . . 0.0 110.233 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' GLN . . . . . 0.606 HE21 HD23 ' A' ' 15' ' ' LEU . 12.4 pt20 -88.09 -39.21 14.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 110.261 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' VAL . . . . . 1.03 HG13 HD11 ' A' ' 33' ' ' ILE . 72.6 t -68.39 -46.16 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' LEU . . . . . 0.821 HD13 HD21 ' A' ' 63' ' ' LEU . 7.5 tp -59.34 -57.67 11.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.73 -42.78 5.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' LEU . . . . . 0.791 ' C ' HD23 ' A' ' 23' ' ' LEU . 1.9 tt -75.48 -56.61 4.53 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.594 1.184 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ILE . . . . . 0.608 HG22 HD12 ' A' ' 21' ' ' LEU . 1.5 tt -48.28 -28.1 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.248 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ASP . . . . . 0.401 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 4.0 t70 -67.76 -48.45 66.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.36 179.861 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -63.78 -33.59 76.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.247 -179.932 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' GLY . . . . . 0.55 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 117.86 142.09 7.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.56 1.162 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.676 ' O ' ' C ' ' A' ' 29' ' ' THR . 0.3 OUTLIER 162.26 81.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 0.0 110.997 179.946 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' THR . . . . . 0.676 ' C ' ' O ' ' A' ' 28' ' ' TYR . 54.7 m -6.48 -100.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.528 1.143 . . . . 0.0 110.327 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ASN . . . . . 0.579 HD21 HH21 ' A' ' 48' ' ' ARG . 1.2 m120 -143.32 -48.67 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' HIS . . . . . 0.671 ' HA ' HD11 ' A' ' 41' ' ' ILE . 14.8 t-160 -58.79 -39.78 82.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.578 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' GLY . . . . . 0.43 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -67.06 -58.82 7.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.489 1.118 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 1.03 HD11 HG13 ' A' ' 20' ' ' VAL . 2.9 tt -51.75 -22.81 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 38' ' ' HIS . 7.6 m -91.63 -47.31 7.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 1.162 . . . . 0.0 110.043 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -67.0 -15.68 63.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.276 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' LYS . . . . . 0.582 ' HD2' ' CE2' ' A' ' 28' ' ' TYR . 0.2 OUTLIER -90.45 -55.47 3.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.892 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LEU . . . . . 0.63 HD13 HG22 ' A' ' 20' ' ' VAL . 6.4 mt -71.94 -52.4 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 34' ' ' SER . 19.4 t60 170.18 125.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.57 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.3 mt -40.49 111.65 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 173.23 51.32 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 110.033 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' ILE . . . . . 0.671 HD11 ' HA ' ' A' ' 31' ' ' HIS . 11.4 mt -46.26 -34.41 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -44.54 90.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' THR . . . . . 0.62 HG23 ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -57.95 -41.82 83.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.416 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' VAL . . . . . 0.423 HG12 ' HE ' ' A' ' 48' ' ' ARG . 2.4 t -52.78 -44.51 47.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.221 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' GLU . . . . . 0.403 ' HA ' ' NE ' ' A' ' 48' ' ' ARG . 1.0 OUTLIER -52.86 -48.99 66.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 1.069 . . . . 0.0 110.255 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 43.5 m -61.6 -36.99 82.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' HIS . . . . . 0.708 ' ND1' HG21 ' A' ' 20' ' ' VAL . 57.1 m170 -62.53 -37.01 84.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.635 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' ARG . . . . . 0.579 HH21 HD21 ' A' ' 30' ' ' ASN . 13.1 mtt180 -55.28 -53.58 54.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.092 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 3.3 mtm -52.96 -34.43 55.68 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.407 1.067 . . . . 0.0 111.042 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.8 m120 -72.95 -50.34 24.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' MET . . . . . 0.965 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.1 mtp -59.42 -47.8 84.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 111.075 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' MET . . . . . 0.522 ' SD ' HG23 ' A' ' 57' ' ' VAL . 36.9 mmt -64.1 -23.2 67.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.908 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.1 mtp180 -84.2 -48.42 9.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.15 . . . . 0.0 110.244 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -66.54 -56.7 9.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.363 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' LEU . . . . . 0.965 HD12 ' O ' ' A' ' 51' ' ' MET . 0.8 OUTLIER -66.32 -28.79 68.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.358 179.934 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 67.0 18.2 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' VAL . . . . . 0.536 HG23 ' N ' ' A' ' 58' ' ' HIS . 6.9 m -76.15 -150.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.23 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 58' ' ' HIS . . . . . 0.536 ' N ' HG23 ' A' ' 57' ' ' VAL . 3.8 m170 -98.51 -89.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.537 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 59' ' ' LYS . . . . . 0.4 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -120.38 -162.83 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 60' ' ' VAL . . . . . 0.47 ' CG2' ' HG2' ' A' ' 48' ' ' ARG . 3.0 t -65.83 -33.79 65.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.459 1.1 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 28.2 m -62.92 -57.64 10.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 110.426 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -35.19 62.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 63' ' ' LEU . . . . . 0.821 HD21 HD13 ' A' ' 21' ' ' LEU . 16.8 tp -65.03 -37.8 88.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 64' ' ' LEU . . . . . 0.467 ' N ' HD23 ' A' ' 64' ' ' LEU . 2.8 mt -54.55 -44.18 72.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 6.3 m-20 -68.03 -24.29 65.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.422 1.076 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -71.01 -54.6 10.63 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 67' ' ' ALA . . . . . 0.401 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -60.75 -56.6 19.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.261 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.5 mmt-85 . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 110.302 179.989 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.408 HD13 ' HA ' ' A' ' 15' ' ' LEU . 4.5 mm? . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.535 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.7 ttm180 -76.64 -39.61 51.82 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.518 1.136 . . . . 0.0 110.329 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 2.7 mp0 -79.17 -7.53 58.29 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -90.28 -37.39 14.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.502 1.126 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.492 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 10.5 pt20 -68.53 -46.11 70.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 1.17 . . . . 0.0 110.339 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.921 HG11 ' CE1' ' A' ' 47' ' ' HIS . 12.7 t -67.15 -55.3 18.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.105 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.899 HD13 HD21 ' A' ' 63' ' ' LEU . 9.7 tp -54.83 -18.74 5.2 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.289 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -79.13 -52.71 7.82 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.425 1.078 . . . . 0.0 109.327 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.5 pp -71.95 -36.3 69.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.473 1.108 . . . . 0.0 109.255 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.821 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -59.84 -44.56 94.4 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.48 1.112 . . . . 0.0 109.215 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.487 ' HA ' HD12 ' A' ' 64' ' ' LEU . 4.9 t0 -56.43 -40.68 75.16 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.142 . . . . 0.0 109.303 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -86.3 16.13 4.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.447 1.092 . . . . 0.0 110.315 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.619 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 89.0 125.74 2.63 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.508 1.13 . . . . 0.0 110.963 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.619 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.4 OUTLIER 166.18 78.83 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.447 0.734 . . . . 0.0 111.043 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . . . . . . . . . 36.7 m -45.46 -96.43 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.564 1.165 . . . . 0.0 110.443 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -141.74 -49.3 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -50.0 -40.65 45.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.591 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -72.41 -40.21 55.24 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.493 1.121 . . . . 0.0 110.942 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.76 ' CG2' HD22 ' A' ' 37' ' ' LEU . 10.6 mt -63.79 -38.81 83.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.503 0.767 . . . . 0.0 109.24 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.463 ' O ' ' C ' ' A' ' 38' ' ' HIS . 8.3 p -67.94 -28.14 67.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.99 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.3 mm-40 -84.68 -24.03 29.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.271 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 1.2 ttmt -91.28 -55.28 3.58 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.774 HD21 HG22 ' A' ' 20' ' ' VAL . 1.5 mp -75.56 -55.44 5.67 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.296 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.569 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.4 m170 157.64 147.94 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.581 1.176 . . . . 0.0 109.587 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 1.2 pt -52.68 92.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.499 1.124 . . . . 0.0 109.348 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -166.34 49.87 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.136 . . . . 0.0 109.972 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 7.7 mt -51.53 -25.23 4.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.79 -53.54 11.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -50.16 -37.6 35.39 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.451 1.095 . . . . 0.0 110.386 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.499 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.1 t -65.35 -42.42 93.63 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -48.08 -38.64 18.0 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.484 1.115 . . . . 0.0 110.358 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 6.2 m -72.62 -35.38 67.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.554 1.159 . . . . 0.0 110.37 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.921 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -74.14 -44.84 52.18 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 109.617 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.554 ' HG2' HG21 ' A' ' 60' ' ' VAL . 20.3 mtp-105 -49.68 -43.66 47.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 0.0 110.275 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.4 mtt -62.63 -47.09 85.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.418 1.074 . . . . 0.0 111.024 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -66.12 -42.45 89.15 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 109.285 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.735 ' HG2' HD11 ' A' ' 63' ' ' LEU . 0.7 OUTLIER -52.52 -41.89 63.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.555 1.16 . . . . 0.0 111.002 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 1.004 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.85 -38.22 70.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.977 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -74.2 -2.29 24.14 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.442 1.089 . . . . 0.0 110.274 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -90.0 -57.11 2.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.519 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.52 -19.39 23.86 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.536 1.147 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . 0.465 ' N ' ' O ' ' A' ' 52' ' ' MET . 1.7 mt-30 74.84 84.42 0.1 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.496 1.122 . . . . 0.0 110.205 179.9 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.642 HG12 ' N ' ' A' ' 58' ' ' HIS . 97.8 t -128.34 -108.09 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.314 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.642 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.5 OUTLIER -159.78 -75.8 0.07 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.543 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.421 ' C ' ' SD ' ' A' ' 52' ' ' MET . 14.5 ttmt -123.94 168.95 12.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.347 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.554 HG21 ' HG2' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -54.5 -36.86 36.27 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.515 1.135 . . . . 0.0 109.318 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 51.9 m -63.72 -55.37 23.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.53 1.143 . . . . 0.0 110.375 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 13.6 mm-40 -62.19 -45.86 91.48 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.12 . . . . 0.0 110.311 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 1.004 HD13 ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -64.78 -34.54 78.59 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.588 1.18 . . . . 0.0 109.301 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.821 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.0 OUTLIER -53.35 -42.6 66.95 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.563 1.165 . . . . 0.0 109.246 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -68.77 -31.65 70.83 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.535 1.147 . . . . 0.0 109.332 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -55.89 -53.03 61.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.402 1.064 . . . . 0.0 108.302 -179.909 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -64.09 -36.28 83.51 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.526 1.141 . . . . 0.0 109.343 179.917 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 40.1 ttt180 -64.09 -56.88 11.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.125 . . . . 0.0 110.311 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 65.17 41.9 4.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 110.239 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 10.2 ttt -145.64 -50.63 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.437 1.086 . . . . 0.0 110.975 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 16.1 mtm180 64.72 58.42 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 2.1 tp -114.16 -56.11 2.43 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.136 . . . . 0.0 109.28 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.575 HG22 ' O ' ' A' ' 73' ' ' ILE . 79.0 mt 62.78 57.79 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.389 1.056 . . . . 0.0 109.273 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -110.75 -61.29 1.7 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.177 . . . . 0.0 110.325 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 12.2 t80 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 110.991 179.917 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.37 -0.604 . . . . 0.0 109.37 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.775 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -65.78 -41.97 91.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 110.262 179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.475 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 19.6 mp0 -87.41 -30.48 20.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 110.249 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.62 -30.52 69.91 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.428 1.08 . . . . 0.0 110.273 -179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.422 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.0 pt20 -86.54 -42.32 13.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.775 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.4 t -69.78 -34.87 62.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.939 HD13 HD21 ' A' ' 63' ' ' LEU . 2.9 tp -63.47 -59.66 4.37 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.09 -35.67 5.14 Favored 'General case' 0 C--N 1.323 -0.563 0 O-C-N 124.622 1.201 . . . . 0.0 109.224 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 37' ' ' LEU . 8.0 tt -77.96 -56.15 4.72 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.585 1.178 . . . . 0.0 109.397 179.92 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.571 HG22 HD12 ' A' ' 21' ' ' LEU . 1.9 tt -50.54 -30.35 7.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.087 . . . . 0.0 109.245 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.574 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 44.1 t0 -64.29 -55.78 19.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 109.33 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.7 tt0 -58.21 -27.17 63.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.213 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.433 ' O ' ' HB2' ' A' ' 28' ' ' TYR . . . 145.56 -141.66 9.98 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.556 1.16 . . . . 0.0 110.951 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.574 ' CE2' ' HE3' ' A' ' 36' ' ' LYS . 45.3 m-85 62.66 67.6 0.7 Allowed 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.469 0.746 . . . . 0.0 111.041 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.445 ' C ' ' O ' ' A' ' 28' ' ' TYR . 82.3 m -34.86 -73.27 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 110.459 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 3.0 m120 -138.62 -61.72 0.58 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.684 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -59.05 -21.87 59.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 0.0 109.7 179.881 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.454 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -70.13 -44.33 60.91 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.546 1.154 . . . . 0.0 110.961 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.558 ' O ' ' CB ' ' A' ' 37' ' ' LEU . 1.6 mt -67.56 -21.87 27.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.504 0.767 . . . . 0.0 109.341 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.451 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -77.0 -43.99 32.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.413 1.07 . . . . 0.0 110.003 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.5 tt0 -84.9 -25.5 27.89 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.43 1.081 . . . . 0.0 110.302 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.574 ' HE3' ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.64 -55.1 3.71 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.571 1.169 . . . . 0.0 109.285 -179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.95 HD13 HD13 ' A' ' 23' ' ' LEU . 4.5 tp -80.57 -51.87 8.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.417 1.073 . . . . 0.0 109.28 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.635 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 20.4 t60 151.77 136.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.61 1.194 . . . . 0.0 109.606 179.9 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.451 ' N ' ' O ' ' A' ' 34' ' ' SER . 12.0 mt -38.93 103.52 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.461 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -176.16 49.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.072 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.684 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.2 mt -57.25 -28.42 30.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.392 1.057 . . . . 0.0 109.227 -179.906 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 23.8 mttt -72.0 -36.81 69.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.113 . . . . 0.0 109.297 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.461 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -65.3 -43.39 91.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 110.416 -179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.415 HG21 ' HB ' ' A' ' 33' ' ' ILE . 54.6 t -58.94 -37.36 66.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 O-C-N 124.51 1.131 . . . . 0.0 109.218 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -56.01 -49.06 74.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 110.281 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 26.8 m -65.35 -40.87 94.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.451 1.094 . . . . 0.0 110.439 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 41.3 m170 -61.56 -35.14 76.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.597 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.696 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -57.76 -54.91 41.61 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.548 1.155 . . . . 0.0 110.334 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.6 mtm -52.38 -31.91 36.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -74.23 -43.43 57.1 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.523 1.139 . . . . 0.0 109.316 -179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.912 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.6 mtp -65.53 -45.28 84.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.481 1.113 . . . . 0.0 110.963 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.526 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 31.6 mmt -67.86 -20.5 65.14 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.589 1.18 . . . . 0.0 110.959 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.3 mtt180 -82.66 -44.0 16.25 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 110.283 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 44.0 mmtt -75.47 -54.05 7.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 0.0 109.267 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.912 HD12 ' O ' ' A' ' 51' ' ' MET . 1.0 OUTLIER -66.22 -25.52 66.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.236 -179.909 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 9.5 mt-30 59.64 27.12 16.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.526 ' CG2' ' SD ' ' A' ' 52' ' ' MET . 3.7 m -86.7 -163.08 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.237 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.411 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.7 OUTLIER -80.44 -77.06 0.21 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 109.645 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.4 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.1 OUTLIER -143.15 -155.51 0.6 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.747 ' O ' HD13 ' A' ' 64' ' ' LEU . 23.7 t -64.64 -29.22 46.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.518 HG23 ' N ' ' A' ' 62' ' ' GLU . 5.5 t -68.09 -54.44 18.19 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.478 1.111 . . . . 0.0 110.334 -179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.518 ' N ' HG23 ' A' ' 61' ' ' THR . 12.7 tp10 -54.95 -46.14 74.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.116 . . . . 0.0 110.279 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.939 HD21 HD13 ' A' ' 21' ' ' LEU . 23.3 tp -62.79 -40.72 98.19 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.534 1.147 . . . . 0.0 109.323 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.747 HD13 ' O ' ' A' ' 60' ' ' VAL . 1.6 mp -50.24 -34.25 22.38 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.508 1.13 . . . . 0.0 109.301 179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 16.7 t30 -78.41 -28.0 46.74 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.527 1.142 . . . . 0.0 109.368 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.44 ' N ' ' O ' ' A' ' 63' ' ' LEU . 1.0 OUTLIER -65.0 -62.21 1.69 Allowed 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.478 1.112 . . . . 0.0 108.389 179.951 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.574 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -51.93 -39.53 59.32 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.283 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.62 -57.25 8.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.327 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.89 48.6 0.99 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.498 1.124 . . . . 0.0 110.346 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 1.8 ttt -132.06 -58.87 0.95 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.431 1.082 . . . . 0.0 111.005 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.668 ' HD2' HD12 ' A' ' 72' ' ' LEU . 0.0 OUTLIER -179.33 -60.11 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 0.0 110.279 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.668 HD12 ' HD2' ' A' ' 71' ' ' ARG . 0.1 OUTLIER -122.76 -85.65 0.65 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 0.0 109.266 -179.961 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.489 HG23 ' N ' ' A' ' 74' ' ' GLU . 1.0 OUTLIER -156.92 -55.86 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.324 179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.489 ' N ' HG23 ' A' ' 73' ' ' ILE . 0.2 OUTLIER 63.81 48.24 3.29 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 179.967 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.433 1.083 . . . . 0.0 110.997 179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.0 mp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.743 ' O ' HG23 ' A' ' 20' ' ' VAL . 30.5 mtp85 -64.93 -43.92 91.2 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.132 . . . . 0.0 110.337 179.909 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.41 ' O ' ' HB2' ' A' ' 21' ' ' LEU . 19.6 mp0 -84.51 -8.38 58.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.453 1.095 . . . . 0.0 110.287 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.7 mtt180 -90.59 -39.1 12.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.5 1.125 . . . . 0.0 110.343 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.537 HE21 HD22 ' A' ' 37' ' ' LEU . 13.1 pt20 -70.75 -41.59 71.58 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 0.0 110.342 179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.954 HG11 ' CE1' ' A' ' 47' ' ' HIS . 20.1 t -69.15 -57.51 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.95 HD13 HD21 ' A' ' 63' ' ' LEU . 6.5 tp -54.16 -19.86 5.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.115 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.32 -52.31 9.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.796 HD22 ' HG2' ' A' ' 36' ' ' LYS . 4.5 pp -73.19 -33.59 65.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.875 ' O ' HD13 ' A' ' 64' ' ' LEU . 1.3 tt -66.19 -38.9 82.95 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.427 1.079 . . . . 0.0 109.286 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.474 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.0 OUTLIER -59.33 -42.79 92.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 109.319 -179.948 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.8 mt-10 -85.4 13.18 6.98 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.418 1.074 . . . . 0.0 110.277 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.537 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 91.95 127.8 4.18 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.455 1.097 . . . . 0.0 110.959 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.537 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 0.2 OUTLIER 166.93 79.11 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.493 0.76 . . . . 0.0 110.981 179.942 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.403 ' O ' ' O ' ' A' ' 28' ' ' TYR . 22.0 m -41.73 -93.51 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 0.0 110.391 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 4.5 m120 -144.7 -48.64 0.25 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.568 1.168 . . . . 0.0 109.309 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.623 ' HA ' HD11 ' A' ' 41' ' ' ILE . 4.9 p80 -49.26 -33.97 14.11 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.568 1.167 . . . . 0.0 109.615 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.46 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -79.67 -42.32 11.59 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.53 1.144 . . . . 0.0 110.991 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.626 HD13 HG13 ' A' ' 20' ' ' VAL . 3.4 mt -57.45 -31.33 38.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.386 0.698 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.457 ' O ' ' C ' ' A' ' 38' ' ' HIS . 56.5 p -71.57 -49.82 36.91 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.608 1.192 . . . . 0.0 110.013 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -75.77 -12.63 60.22 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.456 1.098 . . . . 0.0 110.318 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.796 ' HG2' HD22 ' A' ' 23' ' ' LEU . 7.0 tttp -91.01 -58.88 2.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.743 HD11 HG22 ' A' ' 20' ' ' VAL . 20.3 mt -82.1 -51.12 8.31 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.451 1.094 . . . . 0.0 109.187 -179.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.599 ' CD2' ' O ' ' A' ' 37' ' ' LEU . 5.5 m-70 158.82 143.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 109.587 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 60.7 mt -44.15 105.56 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 0.0 109.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.436 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.6 58.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 109.976 -179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.623 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -61.44 -25.05 35.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 0.0 109.285 179.957 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mmtp -72.75 -54.48 8.81 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.447 1.092 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.436 HG22 ' O ' ' A' ' 40' ' ' SER . 0.7 OUTLIER -49.96 -33.08 16.55 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 110.46 179.941 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 2.1 t -66.55 -44.78 89.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -46.96 -41.51 16.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.48 1.113 . . . . 0.0 110.291 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 16.7 m -68.47 -42.63 78.44 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.543 1.152 . . . . 0.0 110.375 -179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.954 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -63.57 -46.78 84.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.119 . . . . 0.0 109.636 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.478 ' HE ' HG23 ' A' ' 60' ' ' VAL . 60.1 mtp180 -47.45 -44.74 25.22 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.491 1.12 . . . . 0.0 110.291 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.2 tpp -60.15 -38.89 84.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.937 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 13.1 t-20 -76.41 -43.75 39.03 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.238 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.918 ' HG2' HD11 ' A' ' 63' ' ' LEU . 3.9 ttp -54.82 -43.96 73.43 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.482 1.114 . . . . 0.0 111.078 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.901 ' CE ' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -74.43 -33.55 62.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.538 1.149 . . . . 0.0 111.041 179.886 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -79.53 -3.35 46.43 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.537 1.148 . . . . 0.0 110.311 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -55.58 3.57 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.585 1.178 . . . . 0.0 109.428 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.705 HD12 ' CG2' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -90.69 -13.85 33.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.517 1.136 . . . . 0.0 109.31 179.894 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 4.4 mm-40 68.78 79.72 0.2 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.478 1.111 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.705 ' CG2' HD12 ' A' ' 55' ' ' LEU . 87.7 t -121.4 -109.07 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.408 1.067 . . . . 0.0 109.271 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.624 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -158.94 -77.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.48 1.112 . . . . 0.0 109.604 -179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.411 ' C ' ' SD ' ' A' ' 52' ' ' MET . 0.4 OUTLIER -126.74 172.06 10.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.621 1.201 . . . . 0.0 109.29 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.478 HG23 ' HE ' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -53.29 -44.98 55.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.365 179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 33.3 p -58.34 -50.76 72.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.483 1.114 . . . . 0.0 110.352 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -65.78 -50.91 63.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 0.0 110.252 -179.913 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.95 HD21 HD13 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -59.53 -33.02 70.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.115 . . . . 0.0 109.359 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.875 HD13 ' O ' ' A' ' 24' ' ' ILE . 1.7 tp -58.13 -42.13 85.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.543 1.152 . . . . 0.0 109.31 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.501 ' OD1' HD12 ' A' ' 73' ' ' ILE . 80.9 m-20 -67.98 -25.49 65.45 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.459 1.099 . . . . 0.0 109.377 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -59.82 -48.67 80.75 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.11 . . . . 0.0 108.329 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.474 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -62.47 -44.59 96.02 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.507 1.13 . . . . 0.0 109.343 -179.929 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -62.88 -56.48 16.9 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.213 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 3.0 mtp180 61.24 53.18 3.61 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 -179.929 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 7.0 mtt 60.43 47.27 8.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 0.0 110.979 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 7.6 mtt180 -106.68 -68.71 0.87 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 11.1 mt -141.83 53.72 1.49 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.336 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.501 HD12 ' OD1' ' A' ' 65' ' ' ASN . 11.2 tt -68.48 -22.36 27.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.639 1.212 . . . . 0.0 109.225 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.96 -55.63 18.0 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 0.0 110.329 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 79.1 t80 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 111.065 179.95 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.425 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.858 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -67.75 -49.21 63.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 110.23 -179.936 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.51 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 27.6 mp0 -86.74 -24.5 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 110.281 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.425 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 10.9 mtt-85 -65.46 -32.82 74.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.471 1.107 . . . . 0.0 110.359 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 8.7 pt20 -86.3 -38.41 17.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.118 . . . . 0.0 110.273 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.858 HG23 ' O ' ' A' ' 16' ' ' ARG . 26.6 t -73.43 -39.53 54.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.536 0 O-C-N 124.595 1.184 . . . . 0.0 109.376 179.903 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.725 HD13 HD21 ' A' ' 63' ' ' LEU . 7.8 tp -60.87 -60.84 3.15 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.502 1.126 . . . . 0.0 109.302 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 42.0 mttt -46.46 -37.24 7.5 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 37' ' ' LEU . 6.4 tt -75.66 -56.41 4.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.421 1.076 . . . . 0.0 109.258 -179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.536 HD13 ' CG1' ' A' ' 60' ' ' VAL . 1.1 tt -51.21 -25.95 4.64 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 5.9 t70 -69.52 -47.73 62.81 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.478 1.111 . . . . 0.0 109.34 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -52.78 -42.06 64.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.467 1.104 . . . . 0.0 110.283 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.615 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 135.16 92.82 0.41 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.442 1.089 . . . . 0.0 110.984 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.615 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 95.5 m-85 -164.11 70.03 0.19 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.516 0.774 . . . . 0.0 110.998 -179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.525 ' C ' ' O ' ' A' ' 28' ' ' TYR . 2.3 m -28.65 -79.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.548 1.155 . . . . 0.0 110.328 -179.886 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m-20 -140.91 -56.29 0.5 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.529 1.143 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.613 ' HA ' HD11 ' A' ' 41' ' ' ILE . 1.3 t-80 -58.68 -17.96 26.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.412 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -76.44 -47.84 9.99 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.5 1.125 . . . . 0.0 111.049 179.922 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.687 HG23 HD22 ' A' ' 37' ' ' LEU . 1.5 mt -67.52 -13.07 16.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.612 0.831 . . . . 0.0 109.321 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.474 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.7 OUTLIER -85.04 -47.04 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.405 1.066 . . . . 0.0 109.978 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -83.98 -23.81 30.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.601 1.188 . . . . 0.0 110.387 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.521 ' HE3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -90.82 -56.28 3.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.534 1.147 . . . . 0.0 109.319 179.957 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.905 HD13 HD13 ' A' ' 23' ' ' LEU . 3.0 tp -79.29 -53.67 6.72 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.595 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 2.1 m170 156.04 135.46 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 109.575 179.924 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.441 ' N ' ' O ' ' A' ' 34' ' ' SER . 1.1 pp -37.54 98.39 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.457 ' N ' ' O ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -173.24 51.69 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.561 1.163 . . . . 0.0 110.033 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.613 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.7 mt -56.5 -28.4 26.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.519 1.137 . . . . 0.0 109.237 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.16 -46.48 42.07 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.562 1.164 . . . . 0.0 109.32 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.405 ' CB ' ' OG ' ' A' ' 40' ' ' SER . 3.1 m -50.93 -40.57 57.57 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.411 179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.453 HG21 ' HB ' ' A' ' 33' ' ' ILE . 37.4 t -64.0 -43.3 97.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 109.3 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -44.72 -43.59 8.56 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.582 1.176 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.9 m -70.12 -34.59 73.28 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.48 1.112 . . . . 0.0 110.376 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.402 ' O ' ' SD ' ' A' ' 51' ' ' MET . 55.2 m170 -72.59 -32.52 66.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 109.559 -179.913 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.787 ' HD2' HG21 ' A' ' 60' ' ' VAL . 40.2 mtm180 -57.39 -53.27 60.07 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.507 1.129 . . . . 0.0 110.367 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.25 -34.55 73.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.397 1.061 . . . . 0.0 111.013 179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -64.94 -48.06 75.43 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.404 1.065 . . . . 0.0 109.269 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.886 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.9 mtp -59.08 -45.53 90.59 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.526 1.141 . . . . 0.0 111.043 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.641 ' SD ' HG23 ' A' ' 57' ' ' VAL . 34.7 mmt -66.28 -16.53 64.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.417 1.073 . . . . 0.0 111.042 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.85 -44.45 9.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.5 mmtp -71.89 -55.95 6.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.401 1.063 . . . . 0.0 109.278 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.886 HD12 ' O ' ' A' ' 51' ' ' MET . 1.2 mp -69.81 -20.66 63.44 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.499 1.124 . . . . 0.0 109.228 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 55.42 34.94 24.0 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 110.359 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.641 HG23 ' SD ' ' A' ' 52' ' ' MET . 17.1 m -93.12 -159.86 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.12 . . . . 0.0 109.265 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -85.08 -86.09 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 109.56 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.415 ' CA ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -126.81 -171.95 2.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.357 -179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.787 HG21 ' HD2' ' A' ' 48' ' ' ARG . 21.4 t -62.12 -38.81 81.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.554 1.159 . . . . 0.0 109.311 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 18.3 m -56.74 -56.59 19.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.112 . . . . 0.0 110.332 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.12 -30.23 66.15 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.409 1.068 . . . . 0.0 110.336 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.725 HD21 HD13 ' A' ' 21' ' ' LEU . 15.3 tp -71.59 -44.75 63.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.642 ' CD1' HG12 ' A' ' 60' ' ' VAL . 7.2 mp -48.83 -37.58 19.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 1.153 . . . . 0.0 109.269 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -72.98 -31.66 64.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.464 1.102 . . . . 0.0 109.302 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.441 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -57.99 -55.47 34.54 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 108.348 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -57.4 -37.82 73.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.559 1.162 . . . . 0.0 109.291 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 34.4 ttt85 -59.32 -49.72 76.72 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 63.35 42.27 7.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.572 1.17 . . . . 0.0 110.291 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 2.1 mtm -157.54 -43.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.512 1.133 . . . . 0.0 110.992 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 22.8 mtp180 70.04 54.68 0.34 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.603 1.19 . . . . 0.0 110.344 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -106.88 -53.21 2.65 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.449 1.093 . . . . 0.0 109.299 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.55 HG22 ' O ' ' A' ' 73' ' ' ILE . 40.8 mm 66.9 56.3 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.591 1.182 . . . . 0.0 109.315 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.1 -61.52 1.73 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 0.0 110.285 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.54 1.15 . . . . 0.0 111.065 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.35 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.686 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -64.08 -51.24 64.97 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.506 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mp0 -60.78 -50.17 74.56 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.32 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.9 mtt180 -62.4 -31.83 72.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.449 1.093 . . . . 0.0 110.317 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 28.5 tp60 -72.21 -56.06 6.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.732 HG21 ' HD2' ' A' ' 47' ' ' HIS . 17.7 t -65.86 -39.67 85.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.265 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.874 HD22 HD11 ' A' ' 55' ' ' LEU . 25.3 tp -58.62 -33.98 70.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 109.401 179.931 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -61.52 -49.96 74.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.516 1.135 . . . . 0.0 109.311 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.756 HD12 ' CE2' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -72.33 -51.7 19.47 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.37 1.044 . . . . 0.0 109.37 179.93 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.714 HG12 HG13 ' A' ' 60' ' ' VAL . 1.4 tt -49.82 -32.76 7.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.414 0 O-C-N 124.492 1.12 . . . . 0.0 109.234 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.413 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 35.1 t0 -64.82 -45.77 84.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.412 1.07 . . . . 0.0 109.38 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.45 ' O ' ' NH2' ' A' ' 68' ' ' ARG . 0.5 OUTLIER -59.82 -55.71 30.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.542 1.151 . . . . 0.0 110.254 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.609 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 142.21 121.56 1.69 Allowed Glycine 0 CA--C 1.531 1.066 0 O-C-N 124.555 1.159 . . . . 0.0 111.013 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.756 ' CE2' HD12 ' A' ' 23' ' ' LEU . 82.7 m-85 -160.08 -40.31 0.05 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 0.807 . . . . 0.0 110.94 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.516 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.5 OUTLIER 83.61 -54.77 0.15 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 110.332 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.688 ' ND2' HG23 ' A' ' 41' ' ' ILE . 0.3 OUTLIER 175.08 -53.95 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.56 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 -179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.768 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.1 OUTLIER -53.91 -47.05 71.58 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.659 1.225 . . . . 0.0 109.644 -179.968 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -58.14 -49.45 75.37 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.485 1.116 . . . . 0.0 111.032 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.753 HG12 HD21 ' A' ' 23' ' ' LEU . 26.8 mt -52.49 -33.73 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.537 0.787 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.497 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.0 OUTLIER -72.98 -22.38 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 110.029 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 mt-10 -88.76 -29.68 19.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 0.0 110.316 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.751 ' HD3' HD13 ' A' ' 23' ' ' LEU . 7.4 tttm -91.65 -52.87 4.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.604 1.19 . . . . 0.0 109.253 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.555 ' CD1' ' NZ ' ' A' ' 36' ' ' LYS . 1.0 OUTLIER -83.76 -9.94 58.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.923 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.526 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 3.7 t-80 89.5 155.89 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.542 1.151 . . . . 0.0 109.646 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.727 ' O ' HD12 ' A' ' 39' ' ' ILE . 2.0 pp -37.88 104.26 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 109.331 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.459 ' O ' HG22 ' A' ' 43' ' ' THR . 0.2 OUTLIER -176.92 46.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.551 1.157 . . . . 0.0 109.94 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.768 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.7 mt -65.26 -36.11 76.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.293 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -60.51 -41.38 94.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.294 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.459 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.87 -39.32 88.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 0.0 110.411 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.434 HG22 HG21 ' A' ' 33' ' ' ILE . 55.1 t -55.02 -40.75 55.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.598 1.186 . . . . 0.0 109.361 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -56.9 -51.27 69.75 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 8.4 m -60.22 -30.89 69.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 110.348 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.732 ' HD2' HG21 ' A' ' 20' ' ' VAL . 4.1 m-70 -71.8 -38.68 70.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.543 1.152 . . . . 0.0 109.658 179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.794 HH22 HD23 ' A' ' 63' ' ' LEU . 0.3 OUTLIER -50.87 -47.36 60.45 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.574 1.172 . . . . 0.0 110.348 179.891 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.9 mtt -62.89 -41.2 99.34 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.531 1.144 . . . . 0.0 111.048 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 74.4 m-20 -65.84 -42.49 90.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.392 1.058 . . . . 0.0 109.261 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.512 ' HE2' ' CD2' ' A' ' 63' ' ' LEU . 3.7 mtp -61.79 -56.22 21.79 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.434 1.084 . . . . 0.0 111.004 -179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.779 ' CE ' HD22 ' A' ' 63' ' ' LEU . 34.2 mmt -61.05 -13.58 17.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.443 1.089 . . . . 0.0 111.027 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -74.08 -48.12 31.94 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.8 mmmp? -90.27 -45.82 8.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.307 179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.874 HD11 HD22 ' A' ' 21' ' ' LEU . 1.5 mt -63.29 -59.79 4.25 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.12 . . . . 0.0 109.356 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 13.1 mt-30 83.52 39.25 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 0.0 110.28 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.746 HG12 ' HB3' ' A' ' 62' ' ' GLU . 1.6 t -92.7 -141.42 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.532 0 O-C-N 124.43 1.081 . . . . 0.0 109.304 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.441 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.3 OUTLIER -116.2 -71.93 0.72 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 0.0 109.639 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.449 ' O ' ' CB ' ' A' ' 63' ' ' LEU . 6.7 tttp -145.75 -151.29 0.37 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.426 1.079 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.771 ' O ' HD22 ' A' ' 64' ' ' LEU . 40.4 t -71.34 -36.75 62.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.536 1.147 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 15.1 m -65.05 -58.1 6.96 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.412 1.07 . . . . 0.0 110.399 -179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.746 ' HB3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -61.33 -47.44 85.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.43 1.081 . . . . 0.0 110.255 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.794 HD23 HH22 ' A' ' 48' ' ' ARG . 20.3 tp -55.84 -36.98 68.11 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 0.0 109.316 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.771 HD22 ' O ' ' A' ' 60' ' ' VAL . 0.0 OUTLIER -60.16 -36.78 78.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.462 1.101 . . . . 0.0 109.315 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 36.9 t30 -75.57 -14.79 60.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.434 1.084 . . . . 0.0 109.268 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -81.74 -57.23 3.53 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 108.215 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.413 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -65.95 -52.26 51.24 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.425 1.078 . . . . 0.0 109.267 -179.905 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.523 ' NH2' ' CG ' ' A' ' 75' ' ' TYR . 16.4 tpp180 -62.1 -56.4 19.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.45 1.094 . . . . 0.0 110.289 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 58.45 50.45 9.33 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -104.94 -68.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 0.0 111.011 179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -150.76 -60.47 0.18 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 1.138 . . . . 0.0 110.244 -179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -148.33 -73.28 0.19 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.266 -179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 9.5 tt -165.26 44.59 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.422 0 O-C-N 124.491 1.119 . . . . 0.0 109.332 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -132.1 42.38 3.14 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 0.0 110.332 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.523 ' CG ' ' NH2' ' A' ' 68' ' ' ARG . 8.3 p90 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.126 . . . . 0.0 111.037 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.374 -0.602 . . . . 0.0 109.374 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.89 -39.58 15.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.418 1.074 . . . . 0.0 110.245 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.52 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 5.0 mp0 -81.21 -22.66 38.68 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.538 1.148 . . . . 0.0 110.265 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -76.02 -50.55 14.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.27 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 19.2 pt20 -56.63 -47.71 79.12 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 110.288 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.948 HG22 HD21 ' A' ' 37' ' ' LEU . 85.3 t -68.28 -51.51 47.18 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.533 1.146 . . . . 0.0 109.245 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.685 ' HA ' HG22 ' A' ' 24' ' ' ILE . 11.9 tp -55.91 -21.25 19.38 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.507 1.129 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 32.5 tttt -74.46 -51.02 16.03 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.618 1.199 . . . . 0.0 109.306 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.764 HD13 HG12 ' A' ' 33' ' ' ILE . 3.9 pp -74.57 -32.3 62.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.737 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.6 OUTLIER -73.4 -34.2 42.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.544 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 1.2 t0 -58.18 -46.03 86.5 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.467 1.104 . . . . 0.0 109.26 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.2 mt-10 -93.77 28.71 2.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.554 1.159 . . . . 0.0 110.313 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . . . . . . . . . . . 60.84 163.16 0.17 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.564 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 176.34 -44.12 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.512 0.772 . . . . 0.0 110.976 -179.979 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.514 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.92 137.56 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.459 1.099 . . . . 0.0 110.416 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -41.95 -36.29 1.06 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.434 1.084 . . . . 0.0 109.341 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -60.99 -50.05 74.97 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.566 -179.93 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -71.29 -49.88 24.27 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.574 1.171 . . . . 0.0 111.021 179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.764 HG12 HD13 ' A' ' 23' ' ' LEU . 10.6 mt -47.88 -33.13 3.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.491 0.76 . . . . 0.0 109.271 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.484 ' O ' ' C ' ' A' ' 38' ' ' HIS . 6.2 p -69.38 -45.25 69.76 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 110.05 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 tm-20 -65.08 -24.05 67.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.597 1.186 . . . . 0.0 110.336 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.535 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 5.5 tttt -91.77 -53.38 4.31 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.574 1.171 . . . . 0.0 109.278 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.948 HD21 HG22 ' A' ' 20' ' ' VAL . 5.9 mp -90.3 24.9 2.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 0.0 109.271 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.484 ' C ' ' O ' ' A' ' 34' ' ' SER . 1.7 m80 60.47 145.27 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.49 1.119 . . . . 0.0 109.52 179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.429 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.1 mp -37.5 102.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -168.02 43.64 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.975 -179.948 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 1.6 mt -51.48 -32.9 13.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.297 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.76 -44.81 69.43 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.375 179.935 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 3.3 m -52.75 -41.02 63.65 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.561 1.163 . . . . 0.0 110.377 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.416 HG21 ' CG2' ' A' ' 33' ' ' ILE . 2.3 t -59.47 -46.8 92.51 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.445 1.091 . . . . 0.0 109.311 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -45.54 -42.9 11.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.573 1.171 . . . . 0.0 110.349 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 2.5 m -71.46 -39.93 70.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.121 . . . . 0.0 110.388 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 2.0 m80 -66.19 -33.5 75.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.631 1.207 . . . . 0.0 109.71 179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.829 ' NE ' HG21 ' A' ' 60' ' ' VAL . 55.6 mtt180 -57.93 -53.79 54.29 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.51 1.131 . . . . 0.0 110.361 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 13.8 ttm -55.58 -33.59 64.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.578 1.174 . . . . 0.0 111.02 179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 20.1 m120 -68.92 -47.11 66.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.294 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.53 ' HB2' ' HE3' ' A' ' 52' ' ' MET . 6.9 mtp -56.64 -48.26 77.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.909 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.53 ' HE3' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -58.75 -51.87 68.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 0.0 111.015 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.04 -2.43 21.19 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.314 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.21 -57.19 2.87 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.44 1.088 . . . . 0.0 109.29 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.801 ' CD1' HD13 ' A' ' 63' ' ' LEU . 0.1 OUTLIER -89.71 -28.85 19.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 109.29 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . 0.512 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.2 mt-30 87.06 58.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.409 1.068 . . . . 0.0 110.246 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.739 HG22 ' H ' ' A' ' 58' ' ' HIS . 2.4 p -112.81 -169.22 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.414 1.071 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.739 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.3 t60 -85.48 -77.87 0.28 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.562 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -128.58 -149.45 0.41 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.332 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.829 HG21 ' NE ' ' A' ' 48' ' ' ARG . 84.5 t -83.46 -26.17 7.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.133 . . . . 0.0 109.327 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 2.5 p -64.65 -62.3 1.67 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.426 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.3 mt-10 -55.97 -20.63 17.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.136 . . . . 0.0 110.349 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.801 HD13 ' CD1' ' A' ' 55' ' ' LEU . 1.6 tp -76.74 -43.73 36.05 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 0.0 109.297 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.518 HD13 ' O ' ' A' ' 60' ' ' VAL . 0.1 OUTLIER -52.8 -35.66 57.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.098 . . . . 0.0 109.308 179.981 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.426 ' O ' ' N ' ' A' ' 69' ' ' ARG . 30.8 t30 -80.43 -24.51 39.55 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.462 1.101 . . . . 0.0 109.348 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.461 ' HB2' HD12 ' A' ' 63' ' ' LEU . 12.6 m -68.3 -36.02 78.71 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.436 1.085 . . . . 0.0 108.3 179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.544 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -88.13 -49.94 6.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.398 1.062 . . . . 0.0 109.342 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.444 ' CD ' ' HB2' ' A' ' 70' ' ' MET . 0.0 OUTLIER -65.45 -55.32 18.61 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.489 1.118 . . . . 0.0 110.314 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER 67.85 65.16 0.38 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 179.948 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.444 ' HB2' ' CD ' ' A' ' 68' ' ' ARG . 0.0 OUTLIER -104.8 -50.92 3.16 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 111.014 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 9.7 ptm180 173.43 -35.17 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.567 1.167 . . . . 0.0 110.352 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -171.34 -63.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.359 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.516 HG23 ' O ' ' A' ' 73' ' ' ILE . 3.5 tp -171.46 68.72 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.484 1.115 . . . . 0.0 109.309 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.3 tt0 -102.27 -49.43 3.9 Favored 'General case' 0 C--N 1.323 -0.556 0 O-C-N 124.473 1.108 . . . . 0.0 110.365 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 27.4 t80 . . . . . 0 C--N 1.326 -0.436 0 O-C-N 124.553 1.158 . . . . 0.0 110.977 -179.99 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 2.3 mm? . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.589 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.9 OUTLIER -67.73 -46.97 70.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 110.313 179.949 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.516 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 20.8 mp0 -81.3 -24.0 37.51 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 0.0 110.283 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 3.4 mtt180 -65.09 -36.63 84.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.28 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.493 HE21 HD21 ' A' ' 37' ' ' LEU . 6.6 pt20 -75.97 -45.09 36.68 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.603 1.189 . . . . 0.0 110.348 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.703 HG22 ' CD2' ' A' ' 37' ' ' LEU . 17.3 t -70.28 -47.17 68.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.528 1.143 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.63 HD13 HD21 ' A' ' 63' ' ' LEU . 5.5 tp -56.75 -28.4 61.08 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.316 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 tttt -66.39 -53.61 33.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.488 1.117 . . . . 0.0 109.296 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 1.035 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.2 pp -70.87 -49.78 42.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.248 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 1.035 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.7 tt -47.13 -28.89 1.24 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.437 1.085 . . . . 0.0 109.266 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 65.0 t0 -72.88 -42.05 64.05 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.449 1.093 . . . . 0.0 109.293 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 23' ' ' LEU . 7.5 tt0 -62.86 -57.75 9.77 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.496 1.122 . . . . 0.0 110.29 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.565 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 147.75 118.78 1.05 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.584 1.177 . . . . 0.0 110.986 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.576 ' CE2' ' HB2' ' A' ' 23' ' ' LEU . 86.4 m-85 -165.2 -45.97 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 0.745 . . . . 0.0 110.998 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.412 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 77.35 -77.7 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.143 . . . . 0.0 110.385 -179.903 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.408 ' HB3' HD13 ' A' ' 41' ' ' ILE . 19.1 m120 -152.46 -60.12 0.15 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.449 1.093 . . . . 0.0 109.33 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 7.4 p80 -53.5 -29.47 36.48 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.586 1.179 . . . . 0.0 109.651 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -83.13 -39.87 9.7 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.524 1.14 . . . . 0.0 111.088 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.872 HD11 HG13 ' A' ' 24' ' ' ILE . 5.5 mt -71.35 -10.45 13.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 0.744 . . . . 0.0 109.358 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.533 ' O ' ' C ' ' A' ' 38' ' ' HIS . 54.7 p -87.3 -52.77 5.2 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.002 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -68.42 -20.88 64.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.141 . . . . 0.0 110.277 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.495 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 37.3 tttm -92.45 -54.79 3.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.545 1.153 . . . . 0.0 109.284 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.82 HD13 ' CD2' ' A' ' 23' ' ' LEU . 2.1 mp -94.93 28.48 2.72 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.118 . . . . 0.0 109.351 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.533 ' C ' ' O ' ' A' ' 34' ' ' SER . 0.0 OUTLIER 59.7 149.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.102 . . . . 0.0 109.636 -179.909 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.428 ' C ' ' O ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -37.91 117.98 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.539 1.149 . . . . 0.0 109.372 -179.954 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 177.06 44.24 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.479 1.112 . . . . 0.0 109.981 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.408 HD13 ' HB3' ' A' ' 30' ' ' ASN . 5.7 mt -59.82 -43.42 91.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.122 . . . . 0.0 109.306 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.3 ttmt -62.95 -40.5 97.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.7 m -56.1 -39.22 71.82 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.628 1.205 . . . . 0.0 110.441 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.712 HG13 ' CE1' ' A' ' 47' ' ' HIS . 89.3 t -65.81 -31.45 53.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.432 1.083 . . . . 0.0 109.392 179.935 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -57.42 -49.23 76.9 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 1.107 . . . . 0.0 110.293 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 65.8 m -68.4 -49.62 58.76 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 0.0 110.432 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.712 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -58.62 -42.88 89.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 0.0 109.594 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.465 ' HG3' ' CG2' ' A' ' 60' ' ' VAL . 4.2 ttp180 -49.7 -45.6 49.11 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.359 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . 0.416 ' HA ' HH21 ' A' ' 48' ' ' ARG . 1.3 ttt -60.25 -40.16 89.29 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.542 1.151 . . . . 0.0 111.087 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 43.7 t-20 -56.09 -49.4 73.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.858 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.3 mpp? -58.8 -38.23 78.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.468 1.105 . . . . 0.0 110.988 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.511 ' HE1' ' HB2' ' A' ' 51' ' ' MET . 0.0 OUTLIER -69.32 -14.92 63.2 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.547 1.154 . . . . 0.0 111.017 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.28 -28.37 17.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.583 1.177 . . . . 0.0 110.316 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -89.91 -54.43 4.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.416 1.072 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.858 HD12 ' O ' ' A' ' 51' ' ' MET . 2.6 mp -72.58 -23.65 60.99 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.372 1.045 . . . . 0.0 109.268 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 65.07 19.15 11.75 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 110.231 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.569 HG13 ' CB ' ' A' ' 55' ' ' LEU . 6.8 m -71.03 -154.95 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.549 1.156 . . . . 0.0 109.352 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.463 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.6 OUTLIER -106.46 -58.89 1.87 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.564 1.165 . . . . 0.0 109.493 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -155.57 -154.02 0.47 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.507 1.129 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.465 ' CG2' ' HG3' ' A' ' 48' ' ' ARG . 64.2 t -68.47 -35.82 72.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 0.0 109.313 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 73.4 p -59.13 -55.61 32.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.487 1.117 . . . . 0.0 110.45 179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.5 tm-20 -66.99 -34.25 77.35 Favored 'General case' 0 C--N 1.323 -0.567 0 O-C-N 124.531 1.145 . . . . 0.0 110.249 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.668 ' CD1' HD22 ' A' ' 55' ' ' LEU . 42.0 tp -62.26 -45.13 94.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.435 1.084 . . . . 0.0 109.288 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.603 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.0 OUTLIER -54.64 -43.26 72.16 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 2.2 m-20 -66.62 -20.78 66.07 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.569 1.168 . . . . 0.0 109.262 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -80.88 -56.97 3.76 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.593 1.183 . . . . 0.0 108.357 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -66.46 -29.17 69.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.143 . . . . 0.0 109.232 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.483 ' CB ' ' O ' ' A' ' 64' ' ' LEU . 4.2 tpm_? -67.77 -61.89 1.67 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 110.259 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.477 ' O ' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER 176.1 -55.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.522 1.139 . . . . 0.0 110.293 -179.885 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.477 ' CB ' ' O ' ' A' ' 69' ' ' ARG . 0.0 OUTLIER 162.72 -26.59 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.124 . . . . 0.0 110.977 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -65.06 -63.2 1.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.311 179.951 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 1.2 tp 176.1 -72.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.458 1.099 . . . . 0.0 109.359 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.743 HG23 ' O ' ' A' ' 73' ' ' ILE . 0.2 OUTLIER -175.36 48.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.133 . . . . 0.0 109.344 179.928 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 5.0 mt-10 -54.78 -22.34 13.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.575 1.172 . . . . 0.0 110.253 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 41.8 t80 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 110.954 -179.992 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.953 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -70.88 -48.32 54.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.45 1.094 . . . . 0.0 110.373 179.912 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.441 ' HB3' ' SD ' ' A' ' 51' ' ' MET . 29.5 mp0 -78.07 -20.21 52.74 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.284 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 23.3 mtt180 -71.87 -46.63 57.2 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.573 1.171 . . . . 0.0 110.254 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 1.6 pt20 -66.54 -38.68 87.66 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.427 1.079 . . . . 0.0 110.33 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.953 HG23 ' O ' ' A' ' 16' ' ' ARG . 28.1 t -64.45 -36.83 78.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.47 1.106 . . . . 0.0 109.281 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.691 HD13 HD21 ' A' ' 63' ' ' LEU . 6.6 tp -69.96 -30.61 68.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.291 -179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.0 mttt -60.58 -56.75 17.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 0.0 109.199 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.691 HD11 HD13 ' A' ' 33' ' ' ILE . 3.9 pp -62.39 -40.83 97.76 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.258 -179.906 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.622 ' O ' HD23 ' A' ' 64' ' ' LEU . 0.1 OUTLIER -57.93 -46.51 87.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.315 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.747 ' HB2' ' HB1' ' A' ' 67' ' ' ALA . 20.5 t70 -50.76 -38.31 47.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 0.0 109.339 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -94.85 27.74 2.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 110.326 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.528 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 71.54 134.75 0.14 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.554 1.158 . . . . 0.0 111.09 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 171.01 78.25 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 0.799 . . . . 0.0 110.968 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.435 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 82.5 p -36.66 -91.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.132 . . . . 0.0 110.374 179.907 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.488 ' CG ' HG23 ' A' ' 41' ' ' ILE . 1.4 t-20 -148.96 -49.51 0.15 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.715 ' HA ' HD11 ' A' ' 41' ' ' ILE . 0.8 OUTLIER -48.33 -34.28 10.35 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.524 1.14 . . . . 0.0 109.532 -179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.412 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -75.1 -51.63 7.45 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.502 1.126 . . . . 0.0 111.035 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.691 HD13 HD11 ' A' ' 23' ' ' LEU . 1.7 mt -47.78 -26.76 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.555 0.797 . . . . 0.0 109.331 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.52 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.2 p -75.35 -49.98 17.37 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.495 1.122 . . . . 0.0 110.039 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -66.62 -19.79 65.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.286 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.424 ' HD2' ' CZ ' ' A' ' 28' ' ' TYR . 30.6 tttt -92.15 -55.41 3.44 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 0.0 109.279 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.866 ' CD2' HG22 ' A' ' 20' ' ' VAL . 4.5 mp -96.15 30.31 2.51 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.626 1.204 . . . . 0.0 109.325 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.52 ' CA ' ' O ' ' A' ' 34' ' ' SER . 1.1 t-160 59.1 151.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.0 109.605 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.509 ' O ' HG23 ' A' ' 39' ' ' ILE . 5.1 tp -37.69 105.19 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.491 1.119 . . . . 0.0 109.412 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -170.18 41.38 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 0.0 110.06 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.715 HD11 ' HA ' ' A' ' 31' ' ' HIS . 6.8 mt -57.53 -36.35 53.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 109.322 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -63.08 -43.1 99.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.465 1.103 . . . . 0.0 109.315 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' CE1' ' A' ' 47' ' ' HIS . 12.1 m -57.27 -39.46 75.7 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 110.398 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.533 HG13 ' NE ' ' A' ' 48' ' ' ARG . 75.9 t -57.9 -42.02 81.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 109.313 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -53.44 -46.49 69.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.283 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.0 m -72.81 -43.55 62.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.623 1.202 . . . . 0.0 110.399 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.497 ' HB2' HH21 ' A' ' 48' ' ' ARG . 44.1 m170 -61.51 -33.99 74.75 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.526 1.141 . . . . 0.0 109.576 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.841 ' NH2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -60.7 -56.74 17.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.578 1.174 . . . . 0.0 110.325 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -47.57 -34.09 7.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 111.03 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -67.69 -43.94 78.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 1.153 . . . . 0.0 109.209 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.728 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.7 tpp -67.37 -54.77 17.63 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.504 1.128 . . . . 0.0 111.012 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.834 ' HA ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -49.39 -34.96 17.52 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 110.982 -179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -85.84 -19.31 30.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.576 1.173 . . . . 0.0 110.357 179.948 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.13 -52.2 9.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 109.315 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.765 HD13 HD13 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.55 -8.37 50.41 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 0.0 109.319 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 91.8 mt-30 66.97 19.29 10.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.446 1.091 . . . . 0.0 110.246 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.838 HG11 ' HB2' ' A' ' 63' ' ' LEU . 1.6 p -66.02 -151.71 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 109.274 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.772 ' N ' HG13 ' A' ' 57' ' ' VAL . 5.1 t-80 -114.97 -61.91 1.68 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 0.0 109.626 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -145.59 -149.59 0.29 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.469 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.6 t -80.27 -32.29 13.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 109.355 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 11.1 m -62.52 -63.09 1.33 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.106 . . . . 0.0 110.35 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.717 ' HB3' HG22 ' A' ' 57' ' ' VAL . 1.0 OUTLIER -59.84 -29.77 68.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.838 ' HB2' HG11 ' A' ' 57' ' ' VAL . 23.2 tp -74.99 -36.04 62.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.092 . . . . 0.0 109.386 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.622 HD23 ' O ' ' A' ' 24' ' ' ILE . 2.1 mt -54.37 -39.71 67.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 50.7 t30 -73.19 -31.41 64.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.485 1.116 . . . . 0.0 109.222 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -58.08 -58.45 8.37 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.508 1.13 . . . . 0.0 108.246 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.747 ' HB1' ' HB2' ' A' ' 25' ' ' ASP . . . -57.42 -35.42 70.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 2.2 mpp_? -65.98 -54.56 24.66 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 0.0 110.206 -179.878 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.57 40.67 31.73 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 110.302 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 4.6 mmt -116.39 -80.1 0.6 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 110.914 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 5.8 ttt180 -175.19 -68.69 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 110.205 -179.918 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -141.38 51.71 1.57 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.344 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.77 HG23 ' HE1' ' A' ' 75' ' ' TYR . 2.6 mp 64.15 57.71 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.539 0 O-C-N 124.512 1.132 . . . . 0.0 109.335 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.9 mm-40 -78.77 -43.0 26.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.313 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.77 ' HE1' HG23 ' A' ' 73' ' ' ILE . 2.3 p90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 0.0 110.94 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.811 ' N ' HD23 ' A' ' 15' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.629 ' O ' HG23 ' A' ' 20' ' ' VAL . 3.6 mpt_? -56.85 -49.16 76.31 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 110.302 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.51 ' CG ' ' SD ' ' A' ' 51' ' ' MET . 24.2 mp0 -75.2 -36.13 61.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.413 1.07 . . . . 0.0 110.252 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.2 mtt-85 -55.74 -43.72 76.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.416 1.072 . . . . 0.0 110.33 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.477 ' CG ' ' O ' ' A' ' 16' ' ' ARG . 5.7 pt20 -68.13 -34.34 76.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.547 1.155 . . . . 0.0 110.303 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 1.012 HG22 HD21 ' A' ' 37' ' ' LEU . 58.3 t -76.58 -47.5 29.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 63' ' ' LEU . 0.4 OUTLIER -54.45 -23.1 14.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 109.242 -179.998 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.9 tttt -74.81 -54.24 7.67 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 109.394 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.784 HD22 ' HD3' ' A' ' 36' ' ' LYS . 3.6 pp -70.37 -46.33 64.28 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 0.0 109.352 179.881 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.786 HG13 HD11 ' A' ' 33' ' ' ILE . 2.0 tt -49.23 -36.42 9.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.445 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 5.6 t0 -64.9 -42.09 95.05 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.545 1.153 . . . . 0.0 109.268 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.88 -58.26 8.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.343 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.622 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 145.87 119.48 1.22 Allowed Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.622 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 68.2 m-85 -162.31 -41.39 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.477 0.751 . . . . 0.0 110.932 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.485 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.1 m 81.11 -77.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.423 1.077 . . . . 0.0 110.332 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.9 m120 -156.17 -65.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.518 1.136 . . . . 0.0 109.332 -179.982 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.646 ' HA ' HD11 ' A' ' 41' ' ' ILE . 23.7 t-160 -49.58 -24.17 2.02 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.618 1.199 . . . . 0.0 109.718 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -85.53 -49.27 4.44 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.786 HD11 HG13 ' A' ' 24' ' ' ILE . 2.1 mt -53.33 -42.71 48.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.494 0.761 . . . . 0.0 109.263 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.493 ' O ' ' N ' ' A' ' 38' ' ' HIS . 1.4 m -69.81 -38.94 76.76 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.502 1.126 . . . . 0.0 109.986 -179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -68.54 -23.38 64.51 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.497 1.123 . . . . 0.0 110.252 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.784 ' HD3' HD22 ' A' ' 23' ' ' LEU . 30.7 tttm -91.4 -54.99 3.68 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 0.0 109.321 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 1.012 HD21 HG22 ' A' ' 20' ' ' VAL . 0.6 OUTLIER -73.13 -54.98 7.12 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.49 1.119 . . . . 0.0 109.307 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.524 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.2 t-80 160.5 135.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 1.12 . . . . 0.0 109.653 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.415 ' C ' ' O ' ' A' ' 38' ' ' HIS . 6.1 mt -38.23 106.33 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.097 . . . . 0.0 109.349 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 175.58 56.32 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.529 1.143 . . . . 0.0 110.008 -179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.646 HD11 ' HA ' ' A' ' 31' ' ' HIS . 4.9 mt -52.89 -27.72 12.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.231 -179.92 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 27.3 tttt -70.35 -44.06 68.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.408 1.068 . . . . 0.0 109.398 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.479 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.6 OUTLIER -60.37 -43.0 96.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.453 1.096 . . . . 0.0 110.382 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 18.3 t -62.36 -32.45 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.441 1.088 . . . . 0.0 109.223 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.58 -47.73 81.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.278 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 77.5 m -64.22 -46.18 84.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.572 1.17 . . . . 0.0 110.415 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.414 ' O ' ' SD ' ' A' ' 51' ' ' MET . 58.5 m170 -53.62 -41.22 66.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.503 1.127 . . . . 0.0 109.564 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 1.036 ' HG3' HG23 ' A' ' 60' ' ' VAL . 3.9 tmm_? -56.25 -52.14 65.56 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 0.0 110.367 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . 0.413 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 4.4 ttm -50.1 -31.17 12.62 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.574 1.171 . . . . 0.0 111.023 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 4.2 m-80 -74.9 -27.08 60.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.539 1.149 . . . . 0.0 109.297 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.75 ' HB3' HD22 ' A' ' 63' ' ' LEU . 1.2 mpp? -83.07 -15.59 50.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.497 1.123 . . . . 0.0 110.955 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.454 ' CE ' ' O ' ' A' ' 59' ' ' LYS . 18.7 mmt -89.97 -26.39 20.4 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.572 1.17 . . . . 0.0 111.024 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 8.8 ttt85 -91.84 -27.25 18.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 110.274 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.78 -57.77 3.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.809 HD13 HD13 ' A' ' 63' ' ' LEU . 2.1 mp -82.19 -0.17 43.86 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.535 1.147 . . . . 0.0 109.207 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 67.4 mt-30 57.18 20.32 5.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 110.357 -179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.584 HG23 ' HB2' ' A' ' 55' ' ' LEU . 48.5 t -78.17 169.21 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.551 1.157 . . . . 0.0 109.328 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.544 ' N ' HG12 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -76.88 -77.11 0.15 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.465 1.103 . . . . 0.0 109.535 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.454 ' O ' ' CE ' ' A' ' 52' ' ' MET . 0.0 OUTLIER -125.8 -163.22 1.19 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.473 1.108 . . . . 0.0 109.321 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 1.036 HG23 ' HG3' ' A' ' 48' ' ' ARG . 2.2 t -71.55 -34.76 53.91 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.397 1.06 . . . . 0.0 109.281 -179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 4.9 m -59.01 -55.05 40.11 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 0.0 110.382 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.487 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 4.4 tp10 -60.95 -35.68 77.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.484 1.115 . . . . 0.0 110.301 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.894 HD11 HD11 ' A' ' 21' ' ' LEU . 5.4 tp -75.4 -26.05 58.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.33 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.706 HD12 HG12 ' A' ' 60' ' ' VAL . 0.1 OUTLIER -60.03 -43.68 95.16 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.443 1.089 . . . . 0.0 109.303 179.943 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.8 m-20 -75.23 -27.81 59.65 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 109.256 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 22.5 m -60.65 -58.63 7.63 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.528 1.142 . . . . 0.0 108.33 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.766 ' HB2' HD22 ' A' ' 21' ' ' LEU . . . -60.34 -38.5 83.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.51 1.131 . . . . 0.0 109.283 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.937 HH21 ' N ' ' A' ' 73' ' ' ILE . 9.5 ttt85 -62.46 -55.19 29.99 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.518 1.137 . . . . 0.0 110.302 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 50.64 33.65 8.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.62 ' HG2' HD13 ' A' ' 72' ' ' LEU . 0.0 OUTLIER -145.42 -53.32 0.28 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.093 . . . . 0.0 111.025 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 68.59 59.9 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.56 1.162 . . . . 0.0 110.316 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.62 HD13 ' HG2' ' A' ' 70' ' ' MET . 1.7 mp -107.05 -50.91 3.01 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.235 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.937 ' N ' HH21 ' A' ' 68' ' ' ARG . 0.5 OUTLIER 48.26 24.26 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.608 1.193 . . . . 0.0 109.351 -179.954 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.41 ' N ' ' C ' ' A' ' 72' ' ' LEU . 10.0 mt-10 -78.53 -65.82 0.94 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.291 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 5.0 m-85 . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.488 1.118 . . . . 0.0 111.054 -179.988 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 5.4 mt . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.708 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -57.97 -56.31 23.63 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.122 . . . . 0.0 110.233 -179.894 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.585 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 3.2 mp0 -65.09 -41.47 94.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 ttm180 -63.95 -28.97 70.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.615 ' NE2' HD23 ' A' ' 23' ' ' LEU . 6.0 tp60 -69.04 -49.31 58.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.571 1.169 . . . . 0.0 110.364 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.708 HG23 ' O ' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -72.19 -42.57 66.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.529 1.143 . . . . 0.0 109.279 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 1.025 ' CD1' HD21 ' A' ' 63' ' ' LEU . 9.8 tp -55.56 -24.92 35.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.511 1.132 . . . . 0.0 109.336 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tmtt? -71.75 -52.92 15.24 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.89 HD12 ' N ' ' A' ' 24' ' ' ILE . 4.3 pp -70.4 -44.07 68.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.59 1.181 . . . . 0.0 109.253 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.89 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -46.62 -38.79 3.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.482 1.114 . . . . 0.0 109.25 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -70.54 -36.47 73.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 109.357 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.588 ' OE1' ' CE2' ' A' ' 28' ' ' TYR . 2.8 tm-20 -63.91 -59.05 4.99 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.425 1.078 . . . . 0.0 110.309 179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.567 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 146.95 113.65 0.78 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.455 1.097 . . . . 0.0 111.036 -179.926 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.588 ' CE2' ' OE1' ' A' ' 26' ' ' GLU . 68.4 m-85 -166.37 -39.88 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.546 0.792 . . . . 0.0 111.02 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.452 HG22 ' OD1' ' A' ' 30' ' ' ASN . 18.4 m 70.43 -79.02 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.406 1.066 . . . . 0.0 110.349 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.452 ' OD1' HG22 ' A' ' 29' ' ' THR . 14.2 m120 -150.59 -65.68 0.2 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.452 1.095 . . . . 0.0 109.283 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 4.9 t60 -48.1 -32.66 7.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.532 1.145 . . . . 0.0 109.618 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.51 -44.18 9.69 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.459 1.099 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.623 HD11 HG13 ' A' ' 24' ' ' ILE . 8.6 mt -64.28 -26.4 40.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.486 0.756 . . . . 0.0 109.315 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.514 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.3 p -70.15 -49.18 53.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 110.017 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -66.5 -20.76 66.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.704 ' HD3' HD22 ' A' ' 23' ' ' LEU . 69.2 tttt -91.81 -55.18 3.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.396 1.06 . . . . 0.0 109.259 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.569 HD22 HG13 ' A' ' 20' ' ' VAL . 6.6 mp -93.42 26.65 2.88 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 109.34 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.514 ' CA ' ' O ' ' A' ' 34' ' ' SER . 0.1 OUTLIER 59.78 149.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.6 -179.912 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.434 ' C ' ' O ' ' A' ' 38' ' ' HIS . 1.1 tp -36.93 108.71 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.095 . . . . 0.0 109.272 -179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.482 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.2 OUTLIER -175.08 51.23 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.506 1.129 . . . . 0.0 109.939 179.98 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.404 HG23 ' HB3' ' A' ' 30' ' ' ASN . 6.8 mt -67.4 -30.61 49.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.449 1.093 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 14.2 mttt -69.34 -42.6 75.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.429 1.081 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.479 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -57.21 -37.85 72.83 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.548 1.155 . . . . 0.0 110.366 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.482 HG23 ' O ' ' A' ' 40' ' ' SER . 65.9 t -61.99 -41.03 89.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.128 . . . . 0.0 109.327 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -52.17 -47.17 65.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 40.3 m -73.72 -49.52 25.28 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 110.427 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.644 ' CE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -54.24 -41.38 68.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.617 179.99 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.588 HH12 ' NZ ' ' A' ' 59' ' ' LYS . 25.1 ttp180 -55.75 -51.04 68.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.459 1.099 . . . . 0.0 110.24 -179.944 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 mtp -46.28 -37.92 7.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.133 . . . . 0.0 111.022 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.2 m120 -72.07 -32.73 67.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.454 1.096 . . . . 0.0 109.29 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.624 ' SD ' ' CE1' ' A' ' 47' ' ' HIS . 0.0 OUTLIER -70.75 -42.65 70.19 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 0.0 111.006 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.824 ' HE1' HD13 ' A' ' 63' ' ' LEU . 30.2 mmt -56.19 -42.81 77.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 111.025 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.1 mmt180 -75.71 -19.76 58.85 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.51 1.131 . . . . 0.0 110.258 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.516 ' HB3' HD23 ' A' ' 55' ' ' LEU . 0.1 OUTLIER -68.28 -57.28 6.2 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.318 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 1.019 HD11 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -90.7 -15.19 30.75 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.542 1.151 . . . . 0.0 109.315 179.926 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 52' ' ' MET . 13.9 mt-30 74.49 36.62 0.61 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.925 HG21 ' HB2' ' A' ' 63' ' ' LEU . 23.3 m -84.54 -135.47 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.232 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.625 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.8 t-80 -135.27 -51.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.534 -179.889 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.588 ' NZ ' HH12 ' A' ' 48' ' ' ARG . 3.2 tttp -150.55 -158.61 0.93 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.431 1.082 . . . . 0.0 109.323 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.705 HG12 ' CD1' ' A' ' 64' ' ' LEU . 53.7 t -70.07 -34.89 61.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.527 1.142 . . . . 0.0 109.257 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 86.5 m -62.43 -57.65 10.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.431 1.082 . . . . 0.0 110.353 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -58.2 -51.49 69.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 1.104 . . . . 0.0 110.247 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 1.025 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.3 OUTLIER -58.92 -40.8 85.68 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.502 1.127 . . . . 0.0 109.365 179.947 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.705 ' CD1' HG12 ' A' ' 60' ' ' VAL . 2.8 mt -49.44 -37.33 25.36 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 0.0 109.206 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.2 t-20 -72.95 -29.27 62.96 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.423 1.077 . . . . 0.0 109.228 -179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.452 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -59.85 -57.54 12.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.67 1.231 . . . . 0.0 108.341 -179.948 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -69.18 -26.71 64.98 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.458 1.098 . . . . 0.0 109.252 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.459 ' O ' HG21 ' A' ' 73' ' ' ILE . 1.7 tmm_? -57.41 -17.14 11.42 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.55 1.156 . . . . 0.0 110.282 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -155.3 53.56 0.62 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.481 1.113 . . . . 0.0 110.261 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -165.0 -41.72 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.482 1.114 . . . . 0.0 111.031 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 8.2 tpm_? -75.04 -67.83 0.61 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.475 1.11 . . . . 0.0 110.315 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.599 ' O ' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER -174.9 -56.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 0.0 109.305 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.599 HG22 ' O ' ' A' ' 72' ' ' LEU . 1.7 tp 49.16 35.3 0.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.493 1.12 . . . . 0.0 109.324 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 2.4 tt0 -166.08 47.55 0.08 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.404 1.065 . . . . 0.0 110.325 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 15.5 p90 . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.535 1.147 . . . . 0.0 111.013 179.953 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.637 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.7 OUTLIER -57.86 -51.8 68.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.108 . . . . 0.0 110.314 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.409 ' O ' ' SD ' ' A' ' 51' ' ' MET . 29.1 mp0 -70.41 -18.09 63.02 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.45 1.094 . . . . 0.0 110.295 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.5 -42.14 25.87 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.522 1.139 . . . . 0.0 110.332 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.404 ' NE2' HD13 ' A' ' 37' ' ' LEU . 6.5 pt20 -69.65 -32.81 71.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 1.003 HG22 HD11 ' A' ' 37' ' ' LEU . 65.6 t -74.8 -58.53 4.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.53 1.144 . . . . 0.0 109.326 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 63' ' ' LEU . 21.4 tp -50.68 -25.66 4.54 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.437 1.086 . . . . 0.0 109.316 179.949 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.91 -50.64 40.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.57 1.169 . . . . 0.0 109.297 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.824 ' CD2' HD21 ' A' ' 37' ' ' LEU . 4.3 pp -77.81 -21.04 52.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.725 HG22 HD12 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -73.22 -44.3 55.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.565 1.166 . . . . 0.0 109.32 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.465 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 4.4 t0 -58.54 -47.28 84.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.131 . . . . 0.0 109.352 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.488 ' O ' ' CD2' ' A' ' 75' ' ' TYR . 0.3 OUTLIER -61.88 -55.18 32.43 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.569 1.168 . . . . 0.0 110.352 179.957 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.637 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.33 103.58 0.28 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.467 1.104 . . . . 0.0 110.952 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.637 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 4.7 m-85 -163.06 68.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.483 0.755 . . . . 0.0 110.996 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.593 ' C ' ' O ' ' A' ' 28' ' ' TYR . 46.8 m -21.44 -91.43 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 110.334 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.4 m120 -147.13 -54.48 0.23 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.306 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.791 ' HA ' HD11 ' A' ' 41' ' ' ILE . 19.3 t-160 -49.03 -29.25 4.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 109.639 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.465 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -72.52 -48.95 21.17 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.629 1.205 . . . . 0.0 111.056 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.864 HD13 HG13 ' A' ' 20' ' ' VAL . 2.8 mt -52.85 -25.58 9.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.484 0.755 . . . . 0.0 109.36 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.445 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -77.71 -39.77 43.5 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.491 1.119 . . . . 0.0 109.938 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 33.9 tt0 -84.99 -16.12 41.95 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 110.301 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.624 ' CD ' HD22 ' A' ' 23' ' ' LEU . 0.2 OUTLIER -90.86 -58.51 2.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.635 1.209 . . . . 0.0 109.274 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 1.003 HD11 HG22 ' A' ' 20' ' ' VAL . 14.9 mt -83.2 -49.92 8.96 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.446 1.091 . . . . 0.0 109.279 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.594 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 2.8 t-80 152.99 142.12 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.51 1.132 . . . . 0.0 109.698 -179.929 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.411 ' C ' ' O ' ' A' ' 38' ' ' HIS . 2.8 mp -39.67 100.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 109.314 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.467 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.1 OUTLIER -172.27 45.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 0.0 109.999 179.939 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.791 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.3 mt -50.24 -33.92 10.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.566 1.166 . . . . 0.0 109.335 179.928 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.94 -41.29 82.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.293 -179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.467 ' CG2' ' HB3' ' A' ' 40' ' ' SER . 0.5 OUTLIER -57.85 -39.11 76.95 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 0.0 110.373 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.507 ' CG2' HG21 ' A' ' 33' ' ' ILE . 2.5 t -57.95 -50.19 78.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 1.09 . . . . 0.0 109.286 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -46.08 -39.87 9.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . 0.483 ' O ' ' CG ' ' A' ' 49' ' ' MET . 6.5 m -74.17 -35.99 64.05 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.514 1.133 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . . . . . . . . . 8.4 m-70 -72.4 -32.83 66.71 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.677 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.547 ' NE ' HG21 ' A' ' 60' ' ' VAL . 23.7 mtt180 -59.23 -57.19 14.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . 0.483 ' CG ' ' O ' ' A' ' 46' ' ' THR . 17.9 ptp -53.49 -37.27 62.56 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 111.077 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.438 ' N ' ' HG3' ' A' ' 49' ' ' MET . 6.7 m-80 -67.98 -35.27 78.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.593 1.183 . . . . 0.0 109.338 179.916 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.656 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -69.64 -21.22 63.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.482 1.114 . . . . 0.0 110.986 -179.957 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.614 ' CE ' HD12 ' A' ' 63' ' ' LEU . 31.6 mmt -89.68 -18.69 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.47 1.107 . . . . 0.0 111.051 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.88 -32.26 16.1 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.511 1.132 . . . . 0.0 110.25 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 7.5 mmmt -82.17 -55.55 4.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.578 1.174 . . . . 0.0 109.29 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.656 HD12 ' O ' ' A' ' 51' ' ' MET . 1.9 mp -77.15 -4.77 46.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.406 1.066 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 52.6 mt-30 48.94 44.82 22.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 110.33 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.55 HG12 ' N ' ' A' ' 58' ' ' HIS . 48.4 t -105.99 169.04 2.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 0.0 109.294 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.55 ' N ' HG12 ' A' ' 57' ' ' VAL . 14.3 t-80 -66.22 -85.87 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 109.585 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.539 ' HB3' HG22 ' A' ' 61' ' ' THR . 0.0 OUTLIER -122.84 -175.17 3.1 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.501 1.126 . . . . 0.0 109.262 -179.922 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.588 ' O ' HD12 ' A' ' 64' ' ' LEU . 30.9 t -62.85 -36.38 75.27 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.395 1.059 . . . . 0.0 109.29 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.539 HG22 ' HB3' ' A' ' 59' ' ' LYS . 2.6 t -55.31 -49.61 71.74 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.506 1.129 . . . . 0.0 110.432 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.478 ' HB3' ' CG1' ' A' ' 57' ' ' VAL . 0.1 OUTLIER -65.77 -16.83 64.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.413 1.071 . . . . 0.0 110.274 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.969 HD13 HD13 ' A' ' 21' ' ' LEU . 2.7 mt -76.63 -47.18 23.05 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 0.0 109.279 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.588 HD12 ' O ' ' A' ' 60' ' ' VAL . 7.1 mp -56.15 -36.15 67.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.533 1.146 . . . . 0.0 109.341 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.403 ' O ' ' C ' ' A' ' 69' ' ' ARG . 1.5 m-20 -79.71 -20.34 46.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 0.0 109.287 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 7.2 m -74.33 -59.91 2.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 108.3 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -54.2 -47.04 72.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -63.08 -58.94 5.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.552 1.157 . . . . 0.0 110.341 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.502 ' O ' ' CB ' ' A' ' 70' ' ' MET . 1.6 tpt180 176.63 -68.77 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.248 179.927 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.502 ' CB ' ' O ' ' A' ' 69' ' ' ARG . 0.0 OUTLIER 160.28 41.94 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.555 1.16 . . . . 0.0 110.926 -179.993 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.8 -43.92 52.12 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.414 1.071 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.402 ' HA ' ' ND2' ' A' ' 65' ' ' ASN . 0.5 OUTLIER 77.6 62.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 -179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.902 HD12 ' N ' ' A' ' 74' ' ' GLU . 2.6 pp -132.48 -45.95 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 0.0 109.269 -179.934 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.902 ' N ' HD12 ' A' ' 73' ' ' ILE . 2.1 tt0 77.34 69.48 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.56 1.163 . . . . 0.0 110.297 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.488 ' CD2' ' O ' ' A' ' 26' ' ' GLU . 3.9 t80 . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 110.927 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.4 ' O ' ' N ' ' A' ' 19' ' ' GLN . 4.0 mm? . . . . . 0 N--CA 1.451 -0.407 0 N-CA-C 109.38 -0.6 . . . . 0.0 109.38 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.81 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.2 OUTLIER -56.22 -49.26 74.62 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 110.265 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.447 ' CA ' ' SD ' ' A' ' 51' ' ' MET . 3.1 mp0 -65.9 -54.03 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.79 -33.72 68.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.32 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.4 ' N ' ' O ' ' A' ' 15' ' ' LEU . 2.6 tp-100 -63.66 -53.11 56.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 110.433 179.882 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 1.122 HG11 ' CE1' ' A' ' 47' ' ' HIS . 5.9 t -68.0 -50.8 55.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.422 1.076 . . . . 0.0 109.317 179.903 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 63' ' ' LEU . 25.9 tp -52.1 -24.13 6.42 Favored 'General case' 0 C--N 1.327 -0.4 0 O-C-N 124.498 1.124 . . . . 0.0 109.323 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.8 mtpt -69.6 -54.16 15.36 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.551 1.157 . . . . 0.0 109.256 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.577 ' HB2' ' CE1' ' A' ' 28' ' ' TYR . 1.3 pp -73.76 -39.95 63.82 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.484 1.115 . . . . 0.0 109.257 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.939 HG13 HD11 ' A' ' 33' ' ' ILE . 1.2 tt -50.66 -40.73 19.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 109.327 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.477 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 12.8 t0 -64.26 -43.36 95.12 Favored 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.453 1.095 . . . . 0.0 109.329 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -71.66 -5.06 30.93 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.404 1.065 . . . . 0.0 110.328 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.514 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 79.65 123.49 0.43 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.577 ' CE1' ' HB2' ' A' ' 23' ' ' LEU . 6.6 m-85 -152.16 -47.28 0.11 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 110.981 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.525 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.5 m 84.51 149.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.584 1.178 . . . . 0.0 110.434 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 7.6 m120 -43.12 -29.57 0.38 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 109.358 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.406 ' N ' ' C ' ' A' ' 29' ' ' THR . 0.0 OUTLIER -78.17 -42.98 29.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.427 1.079 . . . . 0.0 109.644 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' A' ' 29' ' ' THR . . . -70.52 -48.73 34.78 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.5 1.125 . . . . 0.0 111.005 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.939 HD11 HG13 ' A' ' 24' ' ' ILE . 3.4 mt -52.49 -50.33 39.99 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.397 0.704 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.468 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 11.7 p -65.57 -33.77 76.68 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.506 1.129 . . . . 0.0 110.01 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 7.4 tm-20 -68.87 -29.78 68.15 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD13 ' A' ' 37' ' ' LEU . 2.5 tttp -90.98 -54.01 4.14 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.514 1.134 . . . . 0.0 109.224 -179.938 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.622 HD13 ' HD3' ' A' ' 36' ' ' LYS . 0.6 OUTLIER -73.26 -56.77 4.63 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.431 1.082 . . . . 0.0 109.303 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.57 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 1.4 p80 157.48 155.66 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.123 . . . . 0.0 109.513 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.518 ' O ' HG23 ' A' ' 39' ' ' ILE . 3.8 tp -60.15 104.61 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.421 0 O-C-N 124.443 1.089 . . . . 0.0 109.334 179.872 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 1.8 t -179.01 50.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.48 1.112 . . . . 0.0 110.054 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . . . . . . . . . 6.6 mt -46.89 -32.13 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.473 1.108 . . . . 0.0 109.296 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.402 ' O ' ' HB2' ' A' ' 45' ' ' GLU . 0.5 OUTLIER -64.52 -48.06 76.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.135 . . . . 0.0 109.253 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.0 OUTLIER -56.32 -35.6 67.75 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.475 1.109 . . . . 0.0 110.426 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.773 HG13 ' CE1' ' A' ' 47' ' ' HIS . 2.4 t -63.33 -42.68 97.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.413 ' O ' ' HB3' ' A' ' 48' ' ' ARG . 29.5 mm-40 -52.74 -35.24 55.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.482 1.114 . . . . 0.0 110.251 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 92.1 m -63.98 -51.41 64.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.515 1.134 . . . . 0.0 110.45 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 1.122 ' CE1' HG11 ' A' ' 20' ' ' VAL . 0.1 OUTLIER -63.43 -32.72 74.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.54 1.15 . . . . 0.0 109.626 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.964 HH21 HD12 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -53.73 -45.0 70.36 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.449 1.093 . . . . 0.0 110.302 179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 8.3 ttt -62.71 -40.03 95.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.53 1.144 . . . . 0.0 111.02 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 -63.45 -49.02 75.33 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 1.152 . . . . 0.0 109.242 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.934 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.0 OUTLIER -61.24 -40.62 94.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -74.94 -8.55 56.83 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 0.0 111.027 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.7 ttt180 -90.48 -37.05 14.16 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.522 1.139 . . . . 0.0 110.276 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 12.5 mmtp -90.21 -38.56 13.38 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.339 1.024 . . . . 0.0 109.25 -179.91 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.934 HD12 ' O ' ' A' ' 51' ' ' MET . 1.3 mt -79.63 -35.4 39.45 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.565 1.166 . . . . 0.0 109.322 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 54.7 mt-30 65.01 38.2 6.38 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.575 1.172 . . . . 0.0 110.338 -179.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.566 HG21 ' HG ' ' A' ' 63' ' ' LEU . 10.7 m -96.32 -153.49 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.536 1.148 . . . . 0.0 109.343 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.449 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.4 OUTLIER -101.53 -76.98 0.55 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.67 179.982 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -142.4 -161.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 109.294 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.77 HG22 ' CZ ' ' A' ' 48' ' ' ARG . 98.0 t -56.65 -50.98 71.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.524 1.14 . . . . 0.0 109.361 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 17.4 m -52.12 -50.61 61.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.538 1.149 . . . . 0.0 110.403 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -64.37 -34.95 79.35 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 1.082 HD13 HD13 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -66.97 -46.63 74.05 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.524 1.14 . . . . 0.0 109.384 179.885 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.61 HD13 ' O ' ' A' ' 60' ' ' VAL . 3.8 mp -50.0 -37.62 33.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.125 . . . . 0.0 109.274 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 17.8 t-20 -72.01 -28.12 63.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 0.0 109.395 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.445 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -69.01 -61.2 1.89 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 108.286 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -59.15 -21.25 59.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.387 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 29.9 mtt85 -80.12 -58.04 3.34 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.56 1.162 . . . . 0.0 110.298 179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 18.9 mtt180 64.73 58.5 0.98 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 0.0 110.314 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 39.0 mtt 65.32 57.61 0.91 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.437 1.086 . . . . 0.0 111.032 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -107.09 30.85 5.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.422 1.076 . . . . 0.0 110.273 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 65.39 31.09 10.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 109.333 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.71 HG23 ' O ' ' A' ' 73' ' ' ILE . 0.4 OUTLIER 45.01 26.74 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.457 1.098 . . . . 0.0 109.35 -179.959 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.446 ' CG ' ' N ' ' A' ' 75' ' ' TYR . 13.1 pt-20 -134.91 -45.46 0.72 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 1.161 . . . . 0.0 110.298 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.446 ' N ' ' CG ' ' A' ' 74' ' ' GLU . 2.8 t80 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.491 1.119 . . . . 0.0 111.028 -179.933 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.503 ' O ' ' CB ' ' A' ' 19' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.63 ' O ' HG23 ' A' ' 20' ' ' VAL . 1.2 mpt_? -66.61 -34.54 78.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.151 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.421 ' O ' ' HE1' ' A' ' 51' ' ' MET . 0.1 OUTLIER -63.62 -57.17 10.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.473 1.108 . . . . 0.0 110.265 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 82.7 mtt180 -70.2 -34.41 72.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 0.0 110.323 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.503 ' CB ' ' O ' ' A' ' 15' ' ' LEU . 38.1 tp60 -54.82 -42.34 71.78 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.544 1.153 . . . . 0.0 110.237 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.978 HG22 ' CD2' ' A' ' 37' ' ' LEU . 87.2 t -75.97 -28.79 19.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.524 0 O-C-N 124.511 1.132 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 1.101 HD21 ' CD2' ' A' ' 63' ' ' LEU . 0.2 OUTLIER -63.5 -37.8 88.7 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 0.0 109.232 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.48 -45.81 74.8 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.901 HD12 ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -71.1 -58.86 3.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 109.265 -179.873 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.619 HG22 ' HA ' ' A' ' 21' ' ' LEU . 6.1 tt -46.01 -34.52 1.93 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.578 1.174 . . . . 0.0 109.297 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 16.1 t0 -62.65 -44.5 96.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.324 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.423 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.5 OUTLIER -58.79 -52.63 64.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 110.33 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.556 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 139.97 122.84 1.97 Allowed Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.458 1.099 . . . . 0.0 111.014 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.901 ' CZ ' HD12 ' A' ' 23' ' ' LEU . 93.1 m-85 -164.47 -40.8 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 0.806 . . . . 0.0 111.013 -179.925 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.481 ' CB ' ' O ' ' A' ' 28' ' ' TYR . 1.3 m 82.78 -75.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.619 1.199 . . . . 0.0 110.343 179.913 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.462 ' HB3' HG23 ' A' ' 41' ' ' ILE . 9.7 m120 -161.15 -52.79 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.495 1.122 . . . . 0.0 109.338 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.549 ' HA ' HD11 ' A' ' 41' ' ' ILE . 2.2 p80 -56.36 -44.49 80.17 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.644 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -63.11 -50.51 62.62 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.413 1.071 . . . . 0.0 111.011 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.523 HG12 HD21 ' A' ' 23' ' ' LEU . 11.1 mt -57.7 -17.05 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.419 0.717 . . . . 0.0 109.283 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.593 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 1.1 p -88.48 -45.94 9.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.135 . . . . 0.0 110.009 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -71.6 -28.45 63.82 Favored 'General case' 0 C--N 1.323 -0.566 0 O-C-N 124.545 1.153 . . . . 0.0 110.296 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.7 ' HD3' HD13 ' A' ' 23' ' ' LEU . 9.4 tttp -93.57 -52.54 4.44 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.978 ' CD2' HG22 ' A' ' 20' ' ' VAL . 1.3 tp -91.62 24.62 3.0 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.417 1.073 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.593 ' CA ' ' O ' ' A' ' 34' ' ' SER . 44.6 m-70 58.14 153.52 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 0.0 109.557 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.41 ' C ' ' O ' ' A' ' 38' ' ' HIS . 5.5 mt -38.61 112.28 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.265 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.846 ' O ' HG23 ' A' ' 44' ' ' VAL . 0.1 OUTLIER -176.72 51.65 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.998 179.919 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.549 HD11 ' HA ' ' A' ' 31' ' ' HIS . 17.7 mt -78.76 -32.1 15.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.425 1.078 . . . . 0.0 109.313 179.907 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 tttt -67.67 -52.28 39.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.334 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.515 HG21 ' OG ' ' A' ' 40' ' ' SER . 6.1 t -55.58 -35.62 65.99 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.57 1.169 . . . . 0.0 110.473 179.904 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.846 HG23 ' O ' ' A' ' 40' ' ' SER . 43.6 t -59.29 -41.72 84.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 2.0 mt-10 -53.91 -48.25 70.36 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.411 1.07 . . . . 0.0 110.366 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 17.8 m -69.93 -38.53 76.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 1.147 . . . . 0.0 110.371 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.555 ' CD2' ' SD ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -64.89 -40.97 95.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 109.519 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.66 ' HD2' HG23 ' A' ' 60' ' ' VAL . 23.9 ttp180 -52.67 -45.74 66.92 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.418 1.074 . . . . 0.0 110.317 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -73.55 -21.54 60.34 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.459 1.1 . . . . 0.0 111.004 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -70.04 -55.88 8.39 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.514 1.134 . . . . 0.0 109.352 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.743 ' HG3' HD11 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -71.53 -12.38 61.35 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.455 ' HG3' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -72.7 -41.29 65.45 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.501 1.125 . . . . 0.0 110.951 -179.97 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 1.7 ttt180 -88.53 -15.13 36.0 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.563 1.164 . . . . 0.0 110.357 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 5.5 mmtm -91.19 -56.29 3.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.561 1.163 . . . . 0.0 109.301 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.625 HD23 ' O ' ' A' ' 51' ' ' MET . 0.0 OUTLIER -77.82 -21.25 51.83 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.574 1.171 . . . . 0.0 109.264 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 40.7 mt-30 70.48 84.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 110.301 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.666 HG21 ' HA ' ' A' ' 63' ' ' LEU . 1.3 p -147.13 -174.36 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.327 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.628 ' H ' HG22 ' A' ' 57' ' ' VAL . 2.6 t60 -94.72 -74.88 0.53 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 0.0 109.598 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.404 ' O ' ' N ' ' A' ' 63' ' ' LEU . 0.1 OUTLIER -140.69 -175.19 4.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.66 HG23 ' HD2' ' A' ' 48' ' ' ARG . 59.4 t -50.7 -38.45 17.0 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.536 1.148 . . . . 0.0 109.236 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 87.8 m -59.79 -54.38 46.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 110.351 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.544 ' HB3' HG22 ' A' ' 57' ' ' VAL . 24.5 tp10 -70.76 -30.07 66.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 110.334 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 1.101 ' CD2' HD21 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -61.06 -48.81 80.01 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.453 1.095 . . . . 0.0 109.359 179.945 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.486 HD11 ' O ' ' A' ' 24' ' ' ILE . 0.6 OUTLIER -56.55 -43.29 79.78 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.141 . . . . 0.0 109.346 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 27.3 t-20 -62.74 -21.75 66.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.428 1.08 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -76.22 -55.13 5.86 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 0.0 108.294 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -58.14 -43.81 87.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.489 1.118 . . . . 0.0 109.283 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.91 -35.13 79.31 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 0.0 110.27 -179.935 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 12.1 mtp180 -61.47 -14.04 25.63 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.558 1.161 . . . . 0.0 110.354 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.404 ' O ' ' CB ' ' A' ' 71' ' ' ARG . 2.5 mtt -114.78 -84.34 0.61 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.581 1.176 . . . . 0.0 110.991 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.48 ' CG ' ' O ' ' A' ' 71' ' ' ARG . 4.4 ttp180 164.79 79.47 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.472 1.107 . . . . 0.0 110.336 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 3.6 mp -128.75 38.88 3.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 0.0 109.285 -179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.785 HG22 ' HB2' ' A' ' 75' ' ' TYR . 12.8 mm -104.51 -63.93 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.234 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 1.8 tt0 62.44 55.06 2.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.411 1.069 . . . . 0.0 110.331 -179.877 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.785 ' HB2' HG22 ' A' ' 73' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 110.941 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 7.3 mt . . . . . 0 N--CA 1.451 -0.388 0 N-CA-C 109.373 -0.602 . . . . 0.0 109.373 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.695 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.81 -55.56 10.79 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.414 1.071 . . . . 0.0 110.298 179.9 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.458 ' CG ' ' HG3' ' A' ' 51' ' ' MET . 2.1 mp0 -77.14 -15.47 59.52 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.46 1.1 . . . . 0.0 110.269 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 15.6 mtm-85 -77.87 -45.47 24.16 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.538 1.149 . . . . 0.0 110.359 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.432 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 23.6 pt20 -73.6 -45.27 54.11 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.573 1.17 . . . . 0.0 110.261 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.858 HG22 HD11 ' A' ' 37' ' ' LEU . 65.7 t -61.56 -57.98 9.63 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.549 0 O-C-N 124.566 1.166 . . . . 0.0 109.327 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.926 HD11 HD22 ' A' ' 63' ' ' LEU . 13.3 tp -51.18 -29.97 15.53 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.442 1.089 . . . . 0.0 109.262 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -66.34 -57.3 7.77 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.534 1.146 . . . . 0.0 109.252 -179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 1.058 HD12 ' N ' ' A' ' 24' ' ' ILE . 2.9 pp -68.24 -41.62 80.92 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.526 1.141 . . . . 0.0 109.38 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 1.058 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -57.72 -39.7 71.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.548 1.155 . . . . 0.0 109.355 179.958 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.507 ' CG ' ' HB1' ' A' ' 67' ' ' ALA . 18.8 t0 -54.95 -42.77 72.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 109.345 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -75.83 -41.78 51.57 Favored 'General case' 0 C--N 1.327 -0.411 0 O-C-N 124.466 1.104 . . . . 0.0 110.219 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.403 ' O ' ' HA ' ' A' ' 24' ' ' ILE . . . 164.1 -111.81 0.48 Allowed Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.536 1.147 . . . . 0.0 110.986 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 36' ' ' LYS . 21.9 m-85 57.28 63.57 1.84 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.45 0.735 . . . . 0.0 111.009 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.475 ' C ' ' O ' ' A' ' 28' ' ' TYR . 70.9 p -32.91 -62.85 0.24 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.518 1.136 . . . . 0.0 110.372 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.465 ' O ' ' CG2' ' A' ' 33' ' ' ILE . 14.0 m120 -164.12 -43.38 0.03 OUTLIER 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.428 1.08 . . . . 0.0 109.306 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 28.0 t-80 -65.14 -45.15 86.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 0.0 109.56 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -60.66 -55.14 31.56 Favored Glycine 0 CA--C 1.532 1.124 0 O-C-N 124.418 1.074 . . . . 0.0 110.918 -179.887 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.746 HD11 HG13 ' A' ' 20' ' ' VAL . 14.7 tt -48.81 -37.41 8.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.576 0.809 . . . . 0.0 109.346 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.433 ' O ' ' C ' ' A' ' 38' ' ' HIS . 5.6 p -64.39 -41.38 96.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.019 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.3 tp10 -75.36 -15.7 60.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 110.328 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 28' ' ' TYR . 51.0 tttt -89.87 -59.07 2.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.296 179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.858 HD11 HG22 ' A' ' 20' ' ' VAL . 10.0 mt -78.8 -52.49 8.28 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.472 1.108 . . . . 0.0 109.344 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.582 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 1.6 m80 157.14 139.75 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.15 . . . . 0.0 109.605 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.451 ' O ' HG23 ' A' ' 39' ' ' ILE . 1.0 OUTLIER -43.04 103.01 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.53 1.144 . . . . 0.0 109.317 179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.468 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.3 OUTLIER 177.99 54.18 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.054 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.405 HG23 ' HB3' ' A' ' 30' ' ' ASN . 8.2 mt -45.51 -32.15 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.336 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 1.4 mttt -66.0 -44.86 83.57 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.449 1.093 . . . . 0.0 109.308 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.526 ' O ' ' CE1' ' A' ' 47' ' ' HIS . 0.6 OUTLIER -58.34 -40.97 83.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.479 1.112 . . . . 0.0 110.293 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.575 HG22 ' CD1' ' A' ' 33' ' ' ILE . 2.4 t -54.35 -41.77 54.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 109.44 179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.7 tt0 -55.01 -48.32 73.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.43 1.081 . . . . 0.0 110.329 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 7.7 m -53.61 -34.97 60.32 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.437 1.085 . . . . 0.0 110.406 179.875 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.526 ' CE1' ' O ' ' A' ' 43' ' ' THR . 0.5 OUTLIER -73.39 -35.73 65.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 109.579 -179.944 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.722 ' HG3' HG23 ' A' ' 60' ' ' VAL . 2.5 ttp180 -48.56 -44.7 36.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.527 1.142 . . . . 0.0 110.24 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 2.3 ttp -71.68 -39.98 69.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.397 1.061 . . . . 0.0 111.084 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 71.3 m-20 -56.34 -48.59 76.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.575 1.172 . . . . 0.0 109.263 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.811 ' O ' HD12 ' A' ' 55' ' ' LEU . 2.2 mtp -56.55 -43.61 80.08 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 0.0 110.978 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.425 ' HE3' ' HG ' ' A' ' 63' ' ' LEU . 32.7 mmt -75.42 -4.15 37.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 0.0 111.014 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -90.65 -42.1 10.94 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.494 1.122 . . . . 0.0 110.27 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 2.0 mmpp? -89.28 -49.06 6.95 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.307 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.811 HD12 ' O ' ' A' ' 51' ' ' MET . 1.5 mp -69.82 -54.16 14.84 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.513 1.133 . . . . 0.0 109.268 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . 0.497 ' CB ' ' O ' ' A' ' 55' ' ' LEU . 2.5 mt-30 86.08 35.9 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.443 1.089 . . . . 0.0 110.233 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.767 HG12 ' HG2' ' A' ' 62' ' ' GLU . 1.5 t -87.72 -144.67 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.49 1.119 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.484 ' H ' HG12 ' A' ' 57' ' ' VAL . 0.0 OUTLIER -106.79 -84.67 0.51 Allowed 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.468 1.105 . . . . 0.0 109.558 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.428 ' HD2' ' NH1' ' A' ' 48' ' ' ARG . 0.1 OUTLIER -135.16 -165.6 1.7 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.52 1.137 . . . . 0.0 109.251 -179.908 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.739 HG13 HG12 ' A' ' 24' ' ' ILE . 78.3 t -59.5 -52.56 59.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -50.09 -45.66 52.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.501 1.126 . . . . 0.0 110.324 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.767 ' HG2' HG12 ' A' ' 57' ' ' VAL . 5.0 tp10 -59.26 -47.89 83.66 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.476 1.11 . . . . 0.0 110.262 -179.885 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.926 HD22 HD11 ' A' ' 21' ' ' LEU . 4.6 mt -59.13 -33.75 71.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.544 1.153 . . . . 0.0 109.234 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.603 HD22 ' O ' ' A' ' 24' ' ' ILE . 2.3 mt -62.95 -30.33 71.49 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 109.33 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.441 ' OD1' ' CG ' ' A' ' 71' ' ' ARG . 10.2 t30 -90.03 -6.78 55.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 26.3 m -90.19 -60.39 1.94 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.551 1.157 . . . . 0.0 108.307 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.507 ' HB1' ' CG ' ' A' ' 25' ' ' ASP . . . -61.26 -54.7 40.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.422 1.076 . . . . 0.0 109.332 179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.446 ' HD3' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER -63.7 -55.99 19.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 0.0 110.196 -179.938 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 17.8 ttt180 65.61 59.76 0.75 Allowed 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.535 1.147 . . . . 0.0 110.329 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.446 ' CB ' ' HD3' ' A' ' 68' ' ' ARG . 0.0 OUTLIER -149.71 -44.74 0.13 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 0.0 111.045 179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.441 ' CG ' ' OD1' ' A' ' 65' ' ' ASN . 37.0 mtp180 65.79 58.64 0.77 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.541 1.15 . . . . 0.0 110.26 179.899 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.471 ' O ' HD12 ' A' ' 72' ' ' LEU . 0.5 OUTLIER 172.16 77.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.129 . . . . 0.0 109.325 -179.942 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 17.5 tt -127.48 -48.27 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER 61.54 39.67 14.5 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.582 1.176 . . . . 0.0 110.32 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 15.7 t80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.433 1.083 . . . . 0.0 111.001 -179.96 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.416 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 26.8 mt . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.822 ' O ' HG23 ' A' ' 20' ' ' VAL . 6.2 mpt_? -61.56 -54.9 36.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.425 ' HB3' ' HG3' ' A' ' 51' ' ' MET . 10.2 mp0 -79.89 -31.44 40.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 110.312 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.416 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 9.3 mtt180 -53.49 -33.08 52.99 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.472 1.107 . . . . 0.0 110.267 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 5.3 pt20 -87.95 -35.28 17.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.542 1.152 . . . . 0.0 110.336 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.822 HG23 ' O ' ' A' ' 16' ' ' ARG . 44.8 t -71.8 -44.17 68.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 1.091 HD21 HD22 ' A' ' 63' ' ' LEU . 0.0 OUTLIER -60.51 -62.25 2.0 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 109.305 -179.971 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.2 mttp -45.65 -36.86 5.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.58 1.175 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.872 HD22 HD13 ' A' ' 33' ' ' ILE . 5.0 tt -75.95 -57.11 4.07 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 109.291 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.636 ' O ' HD21 ' A' ' 64' ' ' LEU . 1.5 tt -44.37 -38.15 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 0.0 109.277 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.598 ' HA ' HD23 ' A' ' 64' ' ' LEU . 30.7 m-20 -60.35 -50.71 72.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.444 1.09 . . . . 0.0 109.293 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.529 ' OE1' ' CG ' ' A' ' 75' ' ' TYR . 28.7 tp10 -47.93 -23.45 0.78 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 110.318 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.61 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 110.89 92.99 2.17 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.579 1.174 . . . . 0.0 110.998 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -165.27 70.35 0.15 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.488 0.757 . . . . 0.0 110.968 -179.93 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.54 ' C ' ' O ' ' A' ' 28' ' ' TYR . 16.4 m -25.11 -89.08 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.546 1.154 . . . . 0.0 110.29 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 5.7 m-20 -135.81 -48.61 0.68 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.37 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 1.8 t-160 -59.84 -23.54 63.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.4 1.062 . . . . 0.0 109.571 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.86 -52.85 4.48 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.562 1.164 . . . . 0.0 110.95 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.872 HD13 HD22 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -52.06 -47.15 43.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.488 0.757 . . . . 0.0 109.335 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.49 ' O ' ' N ' ' A' ' 38' ' ' HIS . 4.0 m -61.81 -37.65 85.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.438 1.086 . . . . 0.0 109.975 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -59.45 -35.68 74.52 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 110.239 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.676 ' CD ' HD11 ' A' ' 23' ' ' LEU . 8.0 mttt -91.56 -44.45 9.06 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.605 1.191 . . . . 0.0 109.334 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.731 HD21 HG22 ' A' ' 20' ' ' VAL . 3.5 mp -88.39 24.95 1.77 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.332 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.49 ' N ' ' O ' ' A' ' 34' ' ' SER . 69.0 t60 58.98 152.57 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.451 1.094 . . . . 0.0 109.67 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.46 ' O ' HG23 ' A' ' 39' ' ' ILE . 0.7 OUTLIER -39.37 113.37 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 0.0 109.275 -179.946 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.98 47.54 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 0.0 110.038 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.455 ' N ' ' OG ' ' A' ' 34' ' ' SER . 2.4 mt -55.25 -34.63 33.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.425 1.078 . . . . 0.0 109.324 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.37 -46.05 71.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 0.0 109.352 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . . . . . . . . . 1.9 m -51.52 -37.21 48.21 Favored 'General case' 0 C--N 1.323 -0.558 0 O-C-N 124.576 1.172 . . . . 0.0 110.35 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.487 HG21 ' CG2' ' A' ' 33' ' ' ILE . 34.6 t -67.19 -38.04 80.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.841 ' HG3' HH21 ' A' ' 48' ' ' ARG . 48.7 tt0 -48.82 -45.9 41.1 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.574 1.171 . . . . 0.0 110.337 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 50.3 m -66.74 -43.97 82.73 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.517 1.136 . . . . 0.0 110.415 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.435 ' O ' ' SD ' ' A' ' 51' ' ' MET . 66.3 m170 -57.68 -42.05 82.83 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.557 1.16 . . . . 0.0 109.666 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.841 HH21 ' HG3' ' A' ' 45' ' ' GLU . 49.5 mtm180 -52.31 -50.68 61.74 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.143 . . . . 0.0 110.304 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -50.9 -37.23 42.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 0.0 110.928 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -66.43 -48.17 70.86 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.56 1.162 . . . . 0.0 109.283 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.504 ' HB3' HD11 ' A' ' 63' ' ' LEU . 1.6 mpp? -64.1 -55.1 24.41 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.396 1.06 . . . . 0.0 110.987 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.524 ' SD ' HG23 ' A' ' 57' ' ' VAL . 35.5 mmt -51.13 -27.38 8.37 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 37.5 ttp85 -91.2 -38.16 12.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.275 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -58.83 3.18 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.452 1.095 . . . . 0.0 109.251 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.655 HD21 HD11 ' A' ' 21' ' ' LEU . 1.3 mp -71.27 -23.61 62.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.417 1.073 . . . . 0.0 109.348 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 8.1 mt-30 65.17 31.93 10.49 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.329 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.531 HG23 ' N ' ' A' ' 58' ' ' HIS . 10.0 m -88.02 -149.43 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.531 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -107.14 -77.94 0.59 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 109.58 179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.48 -162.73 1.26 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.641 HG23 ' HD2' ' A' ' 48' ' ' ARG . 79.5 t -64.13 -35.09 72.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.44 1.087 . . . . 0.0 109.279 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.424 ' HA ' HD12 ' A' ' 64' ' ' LEU . 8.0 m -61.39 -56.26 22.26 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.472 1.107 . . . . 0.0 110.454 179.911 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 5.1 tp10 -60.84 -33.25 72.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.539 1.149 . . . . 0.0 110.309 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 1.091 HD22 HD21 ' A' ' 21' ' ' LEU . 0.3 OUTLIER -60.73 -45.92 92.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 0.0 109.264 179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.636 HD21 ' O ' ' A' ' 24' ' ' ILE . 12.5 mt -54.93 -40.55 70.02 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.444 1.09 . . . . 0.0 109.285 -179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 1.6 m-20 -68.32 -19.93 64.71 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.527 1.142 . . . . 0.0 109.362 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -74.74 -55.25 6.05 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.562 1.164 . . . . 0.0 108.351 179.948 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.497 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -61.98 -45.78 92.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 3.2 ttt180 -52.13 -28.68 18.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 110.346 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.91 -37.38 17.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 1.107 . . . . 0.0 110.274 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 2.0 mtt -68.64 -35.41 77.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 110.929 -179.922 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 34.1 mtt180 62.71 52.93 2.66 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.321 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 27.9 mt -131.44 47.27 2.55 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.406 1.066 . . . . 0.0 109.326 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.434 HG22 ' HB2' ' A' ' 75' ' ' TYR . 3.6 mm -69.24 -48.28 69.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.593 1.183 . . . . 0.0 109.216 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 65.25 57.36 0.93 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.472 1.108 . . . . 0.0 110.327 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.529 ' CG ' ' OE1' ' A' ' 26' ' ' GLU . 0.4 OUTLIER . . . . . 0 C--N 1.323 -0.576 0 O-C-N 124.573 1.17 . . . . 0.0 111.073 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.407 ' O ' ' HG2' ' A' ' 19' ' ' GLN . 6.8 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.482 ' O ' ' CG ' ' A' ' 19' ' ' GLN . 0.0 OUTLIER -72.94 -47.71 43.17 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.577 1.173 . . . . 0.0 110.284 179.967 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.485 ' HB3' ' CG ' ' A' ' 51' ' ' MET . 15.4 mp0 -77.86 -35.77 50.65 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.364 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 8.0 mtt180 -55.58 -37.61 68.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 0.0 110.34 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.616 ' NE2' HD13 ' A' ' 37' ' ' LEU . 6.5 pt20 -75.16 -35.23 61.64 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.492 1.12 . . . . 0.0 110.329 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.81 HG22 HD11 ' A' ' 37' ' ' LEU . 79.8 t -75.53 -50.46 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 109.343 179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.845 HD21 HD11 ' A' ' 63' ' ' LEU . 0.2 OUTLIER -51.19 -32.76 24.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.8 mttt -64.99 -57.07 9.67 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.536 1.147 . . . . 0.0 109.287 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.734 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.4 pp -68.37 -53.42 24.13 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.522 1.138 . . . . 0.0 109.286 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.734 ' N ' HD12 ' A' ' 23' ' ' LEU . 1.3 tt -41.96 -41.46 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -59.98 -44.91 94.2 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.492 1.12 . . . . 0.0 109.267 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 23' ' ' LEU . 0.0 OUTLIER -63.91 -58.53 6.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 110.25 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.647 ' O ' ' CD1' ' A' ' 28' ' ' TYR . . . 150.63 115.48 0.71 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.609 1.193 . . . . 0.0 111.038 -179.94 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.647 ' CD1' ' O ' ' A' ' 27' ' ' GLY . 83.9 m-85 -164.43 70.24 0.18 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.568 0.805 . . . . 0.0 110.999 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.713 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.0 OUTLIER -19.93 -66.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.414 179.916 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.713 ' H ' HG23 ' A' ' 29' ' ' THR . 1.2 m120 -167.47 -56.48 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.713 ' HA ' HD11 ' A' ' 41' ' ' ILE . 3.5 p-80 -56.2 -24.09 39.58 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.455 1.097 . . . . 0.0 109.463 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -73.87 -44.32 31.37 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.391 1.057 . . . . 0.0 111.02 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.745 HD13 HG13 ' A' ' 20' ' ' VAL . 3.2 mt -60.55 -23.54 28.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.471 0.748 . . . . 0.0 109.234 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.466 ' O ' ' N ' ' A' ' 38' ' ' HIS . 0.0 OUTLIER -71.33 -50.86 28.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 0.0 110.063 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -67.97 -9.75 47.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.292 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.56 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.1 OUTLIER -90.62 -49.62 6.38 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.435 1.084 . . . . 0.0 109.292 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.81 HD11 HG22 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -120.07 44.04 2.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 0.0 109.329 -179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.466 ' N ' ' O ' ' A' ' 34' ' ' SER . 76.6 m80 59.99 152.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 0.0 109.533 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . . . . . . . . . 3.0 mp -40.73 124.88 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.237 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 176.18 45.26 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.586 1.179 . . . . 0.0 110.024 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.713 HD11 ' HA ' ' A' ' 31' ' ' HIS . 8.2 mt -56.65 -39.28 62.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.302 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 13.1 mttt -64.78 -41.1 96.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.526 1.141 . . . . 0.0 109.217 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.871 HG22 ' CD2' ' A' ' 47' ' ' HIS . 3.3 m -57.61 -35.32 70.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.466 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.546 HG22 HG21 ' A' ' 33' ' ' ILE . 69.5 t -62.38 -46.2 96.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.547 1.154 . . . . 0.0 109.323 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.437 ' O ' ' HG3' ' A' ' 48' ' ' ARG . 4.1 tt0 -51.67 -36.69 47.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.448 1.093 . . . . 0.0 110.401 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 3.3 m -82.99 -34.22 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.531 1.144 . . . . 0.0 110.381 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.871 ' CD2' HG22 ' A' ' 43' ' ' THR . 7.2 m-70 -69.41 -49.23 57.2 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.621 1.201 . . . . 0.0 109.582 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.507 ' CD ' ' N ' ' A' ' 49' ' ' MET . 0.0 OUTLIER -54.44 -47.71 72.55 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.448 1.092 . . . . 0.0 110.239 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . 0.507 ' N ' ' CD ' ' A' ' 48' ' ' ARG . 0.0 OUTLIER -52.68 -40.18 62.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 110.98 -179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -63.57 -37.74 88.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.436 1.085 . . . . 0.0 109.279 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.919 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -67.16 -27.57 67.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.986 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.51 ' SD ' HG23 ' A' ' 57' ' ' VAL . 28.6 mmt -70.58 -33.86 71.56 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.487 1.117 . . . . 0.0 110.965 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 27.2 mtt180 -81.68 -44.45 17.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.67 -59.81 4.12 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.544 1.152 . . . . 0.0 109.307 -179.942 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 63' ' ' LEU . 1.0 OUTLIER -68.93 -20.49 64.22 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.295 179.998 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 15.4 mt-30 63.65 33.42 13.15 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 110.219 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.658 HG21 ' HB2' ' A' ' 63' ' ' LEU . 12.4 m -92.77 -146.49 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.934 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.556 ' N ' HG23 ' A' ' 57' ' ' VAL . 2.3 m170 -110.76 -83.41 0.57 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.657 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -127.43 -174.59 3.21 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.466 1.104 . . . . 0.0 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 55.0 t -54.15 -32.74 23.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.664 ' HA ' HD12 ' A' ' 64' ' ' LEU . 6.0 m -66.07 -51.16 60.69 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.483 1.115 . . . . 0.0 110.389 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.421 ' CB ' ' HB2' ' A' ' 58' ' ' HIS . 8.2 tp10 -62.78 -37.93 88.62 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.417 1.073 . . . . 0.0 110.269 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 1.026 HD13 HD13 ' A' ' 55' ' ' LEU . 12.0 tp -67.06 -36.73 82.66 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.574 1.171 . . . . 0.0 109.316 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.664 HD12 ' HA ' ' A' ' 61' ' ' THR . 3.6 mt -53.99 -44.8 71.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.55 1.156 . . . . 0.0 109.313 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 24.8 t-20 -65.41 -31.36 72.41 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 109.293 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -56.95 14.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 108.358 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -62.89 -45.66 91.47 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.548 1.155 . . . . 0.0 109.221 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 88.3 mtt180 -55.8 -43.34 76.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 110.329 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 59.1 50.86 7.62 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.517 1.136 . . . . 0.0 110.287 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER 62.49 53.02 2.79 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 111.007 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.531 ' HB3' HG23 ' A' ' 73' ' ' ILE . 0.0 OUTLIER -84.73 -56.62 3.5 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.588 1.18 . . . . 0.0 110.318 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 1.6 mp 72.33 67.99 0.13 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.47 1.106 . . . . 0.0 109.218 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.531 HG23 ' HB3' ' A' ' 71' ' ' ARG . 0.2 OUTLIER -106.09 -30.41 2.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.44 0 O-C-N 124.518 1.136 . . . . 0.0 109.331 179.96 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.1 tt0 58.68 49.86 9.67 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.433 1.083 . . . . 0.0 110.325 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 4.3 t80 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.113 . . . . 0.0 110.991 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.557 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -56.57 -54.51 45.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.563 1.165 . . . . 0.0 110.32 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.6 mp0 -60.13 -49.5 77.4 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.431 1.082 . . . . 0.0 110.269 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ttt180 -56.89 -32.97 66.42 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 1.113 . . . . 0.0 110.339 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -63.52 -50.45 69.55 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.708 HG21 ' CD2' ' A' ' 47' ' ' HIS . 2.6 t -68.62 -48.33 72.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.268 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.963 ' CD1' HD21 ' A' ' 63' ' ' LEU . 5.6 tp -52.88 -20.64 3.47 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.59 -54.26 6.93 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.622 HD22 ' HD3' ' A' ' 36' ' ' LYS . 4.2 pp -71.13 -43.54 67.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.611 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.7 OUTLIER -53.44 -47.32 59.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.459 1.1 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.503 ' OD2' ' HB1' ' A' ' 67' ' ' ALA . 0.2 OUTLIER -56.21 -38.22 70.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 0.0 109.323 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -89.26 25.02 2.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.515 1.134 . . . . 0.0 110.268 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.524 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 78.11 128.75 0.48 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.556 1.16 . . . . 0.0 110.961 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.567 ' CD2' ' HB2' ' A' ' 23' ' ' LEU . 0.2 OUTLIER 166.44 79.42 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.485 0.756 . . . . 0.0 111.007 -179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.456 ' OG1' ' N ' ' A' ' 30' ' ' ASN . 72.9 p -42.74 -94.81 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 0.0 110.449 179.911 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.565 ' ND2' HG23 ' A' ' 41' ' ' ILE . 3.1 m-20 -141.62 -56.83 0.48 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.51 1.131 . . . . 0.0 109.353 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -45.57 -31.06 1.67 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.462 1.101 . . . . 0.0 109.619 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -79.68 -41.08 13.44 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.529 1.143 . . . . 0.0 110.984 179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.574 HD13 ' CG1' ' A' ' 20' ' ' VAL . 2.7 mt -63.81 -24.88 36.87 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.525 0.78 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.544 ' O ' ' CA ' ' A' ' 38' ' ' HIS . 0.3 OUTLIER -73.36 -52.15 14.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 0.0 110.09 179.914 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -67.13 -18.77 65.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.162 . . . . 0.0 110.281 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.622 ' HD3' HD22 ' A' ' 23' ' ' LEU . 33.4 tttp -92.74 -55.81 3.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.7 ' CD2' HG22 ' A' ' 20' ' ' VAL . 6.4 mp -98.31 31.97 2.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.546 1.154 . . . . 0.0 109.319 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.544 ' CA ' ' O ' ' A' ' 34' ' ' SER . 17.3 m-70 60.36 141.17 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.433 1.083 . . . . 0.0 109.604 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.644 ' H ' HD12 ' A' ' 39' ' ' ILE . 4.7 mp -37.19 119.26 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.905 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.407 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.2 OUTLIER 179.88 44.27 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.5 1.125 . . . . 0.0 110.048 -179.924 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.565 HG23 ' ND2' ' A' ' 30' ' ' ASN . 10.2 mm -52.85 -39.46 31.65 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.518 1.136 . . . . 0.0 109.225 -179.89 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.4 tptt -63.44 -45.49 90.65 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.315 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.407 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 1.0 OUTLIER -52.79 -35.84 57.33 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 0.0 110.379 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.71 HG13 ' CE1' ' A' ' 47' ' ' HIS . 48.4 t -64.89 -38.51 82.94 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.569 1.168 . . . . 0.0 109.281 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -51.13 -46.97 62.1 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 110.313 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.2 m -76.6 -46.41 26.24 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 0.0 110.335 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.71 ' CE1' HG13 ' A' ' 44' ' ' VAL . 0.0 OUTLIER -52.23 -41.82 63.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 0.0 109.608 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.47 ' O ' ' HG2' ' A' ' 52' ' ' MET . 11.1 ttm105 -58.57 -57.15 14.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 1.133 . . . . 0.0 110.257 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -41.4 -30.44 0.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.581 1.176 . . . . 0.0 111.0 -179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 27.8 m-20 -83.53 -44.06 15.07 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.535 1.147 . . . . 0.0 109.389 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.45 ' HE1' ' HB ' ' A' ' 20' ' ' VAL . 0.0 OUTLIER -58.82 -24.73 62.39 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.443 1.09 . . . . 0.0 111.029 179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.883 ' HE1' HD13 ' A' ' 63' ' ' LEU . 24.1 mmt -80.37 -49.46 11.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.54 1.15 . . . . 0.0 111.056 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.23 -1.19 11.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 110.296 179.926 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.7 mttt -91.12 -62.24 1.49 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.53 1.144 . . . . 0.0 109.309 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.467 HD23 ' N ' ' A' ' 55' ' ' LEU . 0.1 OUTLIER -90.9 -9.6 45.61 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.616 1.198 . . . . 0.0 109.261 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . 0.51 ' N ' ' O ' ' A' ' 52' ' ' MET . 8.9 mt-30 69.88 61.31 0.26 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 0.0 110.236 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.823 HG11 ' HA ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -119.97 152.85 22.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.483 1.115 . . . . 0.0 109.284 179.984 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -54.78 -79.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.529 1.143 . . . . 0.0 109.586 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.405 ' O ' ' HB3' ' A' ' 63' ' ' LEU . 17.9 tttt -128.1 -147.16 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.111 . . . . 0.0 109.289 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 74.5 t -77.65 -33.88 19.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.419 1.074 . . . . 0.0 109.369 179.924 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . 0.548 HG23 ' N ' ' A' ' 62' ' ' GLU . 3.7 t -62.7 -57.85 9.53 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.602 1.189 . . . . 0.0 110.474 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . 0.548 ' N ' HG23 ' A' ' 61' ' ' THR . 0.3 OUTLIER -62.78 -36.76 84.17 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.451 1.094 . . . . 0.0 110.351 179.836 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.963 HD21 ' CD1' ' A' ' 21' ' ' LEU . 0.6 OUTLIER -63.36 -44.68 94.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.955 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.488 HD12 ' HA ' ' A' ' 61' ' ' THR . 7.5 mt -50.74 -41.29 56.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.576 1.173 . . . . 0.0 109.316 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.449 ' O ' ' N ' ' A' ' 69' ' ' ARG . 44.9 m-20 -67.25 -26.67 66.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 109.366 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.413 ' HB2' HG11 ' A' ' 57' ' ' VAL . 0.1 OUTLIER -68.95 -34.62 75.64 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.555 1.159 . . . . 0.0 108.349 -179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.503 ' HB1' ' OD2' ' A' ' 25' ' ' ASP . . . -88.26 -48.6 7.55 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 109.341 179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.725 ' HG2' HG21 ' A' ' 73' ' ' ILE . 0.0 OUTLIER -68.06 -55.02 14.07 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.419 1.074 . . . . 0.0 110.326 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.449 ' N ' ' O ' ' A' ' 65' ' ' ASN . 0.0 OUTLIER 64.05 57.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 110.265 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.567 ' HB3' HD11 ' A' ' 73' ' ' ILE . 2.6 tpp -125.55 -71.29 0.71 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.529 1.143 . . . . 0.0 111.016 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.425 ' H ' HD11 ' A' ' 73' ' ' ILE . 0.0 OUTLIER -170.67 -67.45 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.299 179.953 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.594 ' C ' HD12 ' A' ' 73' ' ' ILE . 0.4 OUTLIER -121.91 -73.83 0.63 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.531 1.144 . . . . 0.0 109.314 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.725 HG21 ' HG2' ' A' ' 68' ' ' ARG . 1.4 mp 71.77 65.74 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -68.14 -19.8 64.85 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 1.115 . . . . 0.0 110.325 179.954 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.982 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.43 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.44 ' O ' HG23 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -68.72 -46.79 68.01 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.319 179.953 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.532 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 23.5 mp0 -81.41 -23.77 37.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.55 1.157 . . . . 0.0 110.26 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.43 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 0.0 OUTLIER -68.51 -33.74 74.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.548 ' HG3' HG23 ' A' ' 20' ' ' VAL . 8.7 pt20 -77.46 -40.59 42.63 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.359 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 1.032 HG22 HD11 ' A' ' 37' ' ' LEU . 43.1 t -76.63 -52.34 17.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.411 179.873 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.852 HD13 HD21 ' A' ' 63' ' ' LEU . 9.4 tp -50.15 -34.46 22.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.387 1.054 . . . . 0.0 109.337 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.97 -56.51 18.4 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.396 1.06 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.755 HD12 ' N ' ' A' ' 24' ' ' ILE . 3.8 pp -68.37 -43.59 77.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 109.285 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.755 ' N ' HD12 ' A' ' 23' ' ' LEU . 0.4 OUTLIER -49.51 -27.54 2.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.461 1.101 . . . . 0.0 109.336 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.448 ' CG ' ' CB ' ' A' ' 67' ' ' ALA . 74.3 m-20 -75.2 -46.17 35.76 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.115 . . . . 0.0 109.25 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.0 mp0 -61.13 -54.12 48.52 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.554 1.159 . . . . 0.0 110.296 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.634 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 148.09 109.43 0.54 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.545 1.153 . . . . 0.0 110.968 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.634 ' CD2' ' O ' ' A' ' 27' ' ' GLY . 49.0 m-85 -164.35 69.12 0.17 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.477 0.751 . . . . 0.0 111.042 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.604 ' C ' ' O ' ' A' ' 28' ' ' TYR . 20.9 p -19.19 -86.71 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 110.482 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -149.67 -51.04 0.14 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.52 1.137 . . . . 0.0 109.218 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.597 ' HA ' HD11 ' A' ' 41' ' ' ILE . 66.2 t60 -59.63 -23.86 63.37 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.552 1.157 . . . . 0.0 109.591 -179.94 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -71.8 -49.61 22.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.503 1.127 . . . . 0.0 110.974 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.811 HD13 HG13 ' A' ' 20' ' ' VAL . 5.6 mt -58.14 -31.01 40.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.53 0.782 . . . . 0.0 109.357 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 38' ' ' HIS . 0.2 OUTLIER -68.91 -38.93 79.88 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.424 1.078 . . . . 0.0 110.015 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -86.45 -10.09 54.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 110.188 -179.884 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.671 ' HG2' HD22 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -90.78 -60.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.611 1.195 . . . . 0.0 109.309 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 1.032 HD11 HG22 ' A' ' 20' ' ' VAL . 3.3 mt -86.83 -47.17 9.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.443 1.089 . . . . 0.0 109.305 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.615 ' CB ' ' O ' ' A' ' 37' ' ' LEU . 13.1 t60 153.31 144.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.614 1.196 . . . . 0.0 109.592 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.447 ' H ' HD12 ' A' ' 39' ' ' ILE . 3.6 mp -39.82 107.24 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.474 1.109 . . . . 0.0 109.212 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.449 ' CB ' ' HB ' ' A' ' 43' ' ' THR . 0.1 OUTLIER -173.41 41.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.503 1.127 . . . . 0.0 110.03 179.922 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.597 HD11 ' HA ' ' A' ' 31' ' ' HIS . 3.5 mt -48.13 -38.93 8.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.575 1.172 . . . . 0.0 109.286 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.88 -41.23 97.78 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.449 ' HB ' ' CB ' ' A' ' 40' ' ' SER . 0.4 OUTLIER -57.32 -44.15 83.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.596 1.185 . . . . 0.0 110.399 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.437 HG13 ' CE1' ' A' ' 47' ' ' HIS . 54.8 t -55.61 -38.0 48.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -54.82 -50.57 68.25 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.467 1.104 . . . . 0.0 110.252 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 76.8 m -73.21 -43.12 61.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.584 1.177 . . . . 0.0 110.446 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.585 ' NE2' HG11 ' A' ' 20' ' ' VAL . 0.0 OUTLIER -52.96 -43.2 66.17 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.495 1.122 . . . . 0.0 109.653 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.547 ' HG3' HG23 ' A' ' 60' ' ' VAL . 4.6 tmm_? -59.11 -47.65 84.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 110.255 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . 0.415 ' N ' ' HD2' ' A' ' 48' ' ' ARG . 0.6 OUTLIER -46.0 -37.97 7.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 111.035 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.402 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 73.7 m-20 -66.5 -43.57 84.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.967 ' O ' HD12 ' A' ' 55' ' ' LEU . 0.9 OUTLIER -60.48 -33.15 72.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.444 1.09 . . . . 0.0 111.012 179.939 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.621 ' SD ' HG23 ' A' ' 57' ' ' VAL . 29.8 mmt -70.74 -29.96 66.35 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.518 1.136 . . . . 0.0 110.964 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.64 -24.51 25.29 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.539 1.15 . . . . 0.0 110.321 179.951 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 47.8 mmtt -85.47 -55.64 3.91 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 1.085 . . . . 0.0 109.21 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.967 HD12 ' O ' ' A' ' 51' ' ' MET . 1.1 mp -75.02 -18.83 60.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 109.339 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 67.05 17.07 10.43 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.47 1.107 . . . . 0.0 110.345 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.741 HG21 ' HB2' ' A' ' 63' ' ' LEU . 29.5 m -75.35 -134.5 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.258 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.604 ' N ' HG23 ' A' ' 57' ' ' VAL . 0.2 OUTLIER -129.14 -70.33 0.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.531 1.145 . . . . 0.0 109.564 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -132.84 -155.89 0.71 Allowed 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.388 1.055 . . . . 0.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.547 HG23 ' HG3' ' A' ' 48' ' ' ARG . 87.9 t -72.0 -31.09 39.08 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.144 . . . . 0.0 109.244 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 3.3 m -64.73 -59.09 4.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.393 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -56.72 -43.16 80.33 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.462 1.101 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.852 HD21 HD13 ' A' ' 21' ' ' LEU . 3.7 tp -63.99 -43.13 96.63 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.518 1.136 . . . . 0.0 109.308 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.711 HD21 ' O ' ' A' ' 24' ' ' ILE . 3.8 mt -48.57 -35.44 13.41 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 109.343 179.899 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 25.6 t-20 -74.34 -31.21 62.34 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.287 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . 0.472 ' N ' ' O ' ' A' ' 63' ' ' LEU . 0.0 OUTLIER -57.48 -55.53 33.59 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.496 1.122 . . . . 0.0 108.331 179.914 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.448 ' CB ' ' CG ' ' A' ' 25' ' ' ASP . . . -66.91 -51.18 58.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.378 1.048 . . . . 0.0 109.356 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.509 ' HA ' HD11 ' A' ' 73' ' ' ILE . 0.6 OUTLIER -50.75 -21.56 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.551 1.157 . . . . 0.0 110.328 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -120.23 40.32 3.49 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.481 1.113 . . . . 0.0 110.312 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -99.32 -53.71 3.15 Favored 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.454 1.096 . . . . 0.0 111.0 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.04 -76.59 0.08 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.1 . . . . 0.0 110.256 179.933 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.572 HD23 ' HB2' ' A' ' 74' ' ' GLU . 0.5 OUTLIER -136.37 -51.29 0.7 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 109.289 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.509 HD11 ' HA ' ' A' ' 68' ' ' ARG . 3.0 pt 44.7 27.37 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.15 . . . . 0.0 109.268 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . 0.572 ' HB2' HD23 ' A' ' 72' ' ' LEU . 1.0 OUTLIER -67.26 -57.74 6.12 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.485 1.116 . . . . 0.0 110.233 -179.98 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . . . . . . . . . 5.8 t80 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 0.0 110.989 -179.925 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.417 ' N ' ' HB2' ' A' ' 18' ' ' ARG . 4.4 mm? . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.77 -42.1 64.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 0.0 110.295 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.572 ' HA ' ' CE1' ' A' ' 47' ' ' HIS . 1.9 mp0 -83.26 -31.42 26.98 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.478 1.111 . . . . 0.0 110.338 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.417 ' HB2' ' N ' ' A' ' 15' ' ' LEU . 35.1 mtt-85 -63.7 -42.88 97.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.453 1.096 . . . . 0.0 110.279 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.499 ' CG ' ' N ' ' A' ' 20' ' ' VAL . 8.1 pt20 -67.1 -45.91 75.82 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.539 1.149 . . . . 0.0 110.319 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 0.815 HG22 ' CD2' ' A' ' 37' ' ' LEU . 90.7 t -71.5 -35.65 57.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.565 1.165 . . . . 0.0 109.259 179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 63' ' ' LEU . 16.0 tp -62.35 -61.57 2.36 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.414 1.071 . . . . 0.0 109.327 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 62.5 tttt -44.17 -38.51 3.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.596 1.185 . . . . 0.0 109.301 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 37' ' ' LEU . 9.2 tt -75.57 -56.16 4.97 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.697 HG23 ' CD1' ' A' ' 64' ' ' LEU . 2.6 tt -51.2 -26.62 5.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.451 1.094 . . . . 0.0 109.278 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.459 ' HB2' ' CB ' ' A' ' 67' ' ' ALA . 0.4 OUTLIER -64.85 -60.52 2.98 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.336 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 tt0 -51.92 -20.29 2.24 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.416 179.884 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.58 ' O ' ' CD2' ' A' ' 28' ' ' TYR . . . 138.39 -150.91 21.27 Favored Glycine 0 CA--C 1.531 1.088 0 O-C-N 124.49 1.119 . . . . 0.0 110.999 179.919 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' CZ ' ' CE ' ' A' ' 36' ' ' LYS . 3.4 m-85 73.29 71.18 0.12 Allowed 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.542 0.79 . . . . 0.0 110.995 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.662 HG23 ' H ' ' A' ' 30' ' ' ASN . 0.1 OUTLIER -36.36 -62.46 0.45 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.423 1.077 . . . . 0.0 110.411 179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.662 ' H ' HG23 ' A' ' 29' ' ' THR . 2.8 m120 -155.76 -53.28 0.09 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.518 1.136 . . . . 0.0 109.352 179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.901 ' HA ' HD11 ' A' ' 41' ' ' ILE . 21.5 t60 -58.51 -19.17 35.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 109.538 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.423 ' O ' ' N ' ' A' ' 36' ' ' LYS . . . -81.61 -48.37 5.91 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.574 1.171 . . . . 0.0 111.039 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.634 HD13 HD22 ' A' ' 23' ' ' LEU . 1.0 OUTLIER -60.81 -16.39 13.47 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.468 0.746 . . . . 0.0 109.307 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.473 ' OG ' HD13 ' A' ' 39' ' ' ILE . 0.5 OUTLIER -84.5 -44.89 13.17 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.511 1.132 . . . . 0.0 110.04 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -83.12 -21.62 33.58 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.521 1.138 . . . . 0.0 110.348 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.615 ' HD3' HD11 ' A' ' 23' ' ' LEU . 6.7 tttm -91.07 -56.33 3.21 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.429 1.081 . . . . 0.0 109.36 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.927 HD13 HD13 ' A' ' 23' ' ' LEU . 4.9 tp -80.83 -53.61 6.33 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.317 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.584 ' CG ' ' O ' ' A' ' 37' ' ' LEU . 0.0 OUTLIER 156.69 138.14 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.42 1.075 . . . . 0.0 109.614 179.911 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.473 HD13 ' OG ' ' A' ' 34' ' ' SER . 40.6 mm -40.73 103.81 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 109.197 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.45 ' O ' HG22 ' A' ' 43' ' ' THR . 0.1 OUTLIER -179.35 52.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.135 . . . . 0.0 110.007 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.901 HD11 ' HA ' ' A' ' 31' ' ' HIS . 28.9 mt -61.01 -29.94 46.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 1.096 . . . . 0.0 109.317 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 5.9 mttt -70.54 -37.49 74.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.288 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.45 HG22 ' O ' ' A' ' 40' ' ' SER . 0.6 OUTLIER -64.62 -35.59 81.49 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.485 1.116 . . . . 0.0 110.389 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . . . . . . . . . 70.2 t -68.06 -31.52 52.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.416 1.072 . . . . 0.0 109.202 -179.926 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 -59.07 -55.85 29.83 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.51 1.131 . . . . 0.0 110.253 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 4.6 m -61.68 -36.57 81.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.605 1.191 . . . . 0.0 110.431 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.673 ' CE1' ' SD ' ' A' ' 51' ' ' MET . 0.1 OUTLIER -70.1 -42.72 72.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 109.534 -179.96 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.577 ' HG3' HG23 ' A' ' 60' ' ' VAL . 16.0 ttp-105 -45.64 -42.93 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 0.0 110.317 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 1.6 mtt -67.2 -43.73 81.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 111.018 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . 0.401 ' HB2' ' O ' ' A' ' 47' ' ' HIS . 10.3 m-20 -50.52 -43.44 55.86 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 109.244 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.822 ' HB3' HD11 ' A' ' 63' ' ' LEU . 3.6 mtp -57.9 -49.05 78.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.6 1.188 . . . . 0.0 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.453 ' SD ' ' CG2' ' A' ' 57' ' ' VAL . 33.5 mmt -67.01 -6.47 17.15 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 -179.896 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -91.46 -39.2 12.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.406 1.066 . . . . 0.0 110.322 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 26.3 mmtt -91.16 -49.83 6.17 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.528 1.143 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.83 HD22 HD21 ' A' ' 63' ' ' LEU . 1.1 mt -69.65 -37.57 76.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.239 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . 0.408 ' HA ' ' O ' ' A' ' 52' ' ' MET . 8.2 mt-30 66.17 27.92 10.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.508 HG13 ' HB3' ' A' ' 55' ' ' LEU . 4.4 m -90.47 -160.34 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.386 1.054 . . . . 0.0 109.356 179.906 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.429 ' O ' ' O ' ' A' ' 59' ' ' LYS . 18.5 t-80 -108.87 105.88 15.62 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.459 1.099 . . . . 0.0 109.518 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.429 ' O ' ' O ' ' A' ' 58' ' ' HIS . 13.6 tttt 47.69 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.261 179.924 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.577 HG23 ' HG3' ' A' ' 48' ' ' ARG . 0.9 OUTLIER -73.03 -22.01 19.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.136 . . . . 0.0 109.264 -179.949 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 7.0 m -55.97 -52.11 65.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.453 1.095 . . . . 0.0 110.435 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 3.2 tp10 -64.17 -23.01 67.16 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.408 1.067 . . . . 0.0 110.32 179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 1.092 HD13 HD13 ' A' ' 21' ' ' LEU . 4.6 mt -68.02 -44.61 76.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 109.279 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.697 ' CD1' HG23 ' A' ' 24' ' ' ILE . 5.1 mp -57.85 -39.47 77.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . . . . . . . . . 9.8 t-20 -78.88 -11.57 60.0 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 0.0 109.274 -179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 23.1 m -86.62 -60.18 2.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.398 1.061 . . . . 0.0 108.25 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.459 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -52.82 -33.43 49.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 109.307 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.67 -46.74 9.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.567 1.167 . . . . 0.0 110.34 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 59.93 50.22 7.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 0.0 110.352 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . . . . . . . . . 1.5 tmt? -89.08 -68.87 0.74 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.602 1.189 . . . . 0.0 111.015 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.62 -55.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 0.0 110.259 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -166.51 38.45 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.554 1.159 . . . . 0.0 109.399 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . . . . . . . . . 3.4 tt -51.33 -42.74 27.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 0.0 109.277 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 54.01 44.05 29.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.574 ' HB3' HD23 ' A' ' 64' ' ' LEU . 2.2 t80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.525 1.14 . . . . 0.0 111.03 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LEU . . . . . 0.606 HD23 HE21 ' A' ' 19' ' ' GLN . 2.4 tt . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 47' ' ' HIS . 3.5 mmt180 -61.03 -55.34 33.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 110.308 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.484 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 9.6 mp0 -67.87 -10.95 57.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.461 1.101 . . . . 0.0 110.254 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -88.8 -36.32 16.12 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.12 . . . . 0.0 110.233 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . 0.606 HE21 HD23 ' A' ' 15' ' ' LEU . 12.4 pt20 -88.09 -39.21 14.77 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.467 1.105 . . . . 0.0 110.261 -179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . 1.03 HG13 HD11 ' A' ' 33' ' ' ILE . 72.6 t -68.39 -46.16 81.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 0.0 109.338 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.821 HD13 HD21 ' A' ' 63' ' ' LEU . 7.5 tp -59.34 -57.67 11.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.73 -42.78 5.63 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.526 1.141 . . . . 0.0 109.286 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.791 ' C ' HD23 ' A' ' 23' ' ' LEU . 1.9 tt -75.48 -56.61 4.53 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.594 1.184 . . . . 0.0 109.304 -179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.608 HG22 HD12 ' A' ' 21' ' ' LEU . 1.5 tt -48.28 -28.1 1.83 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 0.0 109.248 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ASP . . . . . 0.883 ' O ' HD11 ' A' ' 72' ' ' LEU . 4.0 t70 -67.76 -48.45 66.37 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 109.36 179.861 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.49 ' O ' ' CE2' ' A' ' 75' ' ' TYR . 0.6 OUTLIER -63.78 -33.59 76.0 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 110.247 -179.932 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLY . . . . . 0.55 ' O ' ' CG ' ' A' ' 28' ' ' TYR . . . 117.86 142.09 7.0 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.56 1.162 . . . . 0.0 110.963 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.676 ' O ' ' C ' ' A' ' 29' ' ' THR . 0.3 OUTLIER 162.26 81.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.561 0.801 . . . . 0.0 110.997 179.946 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' THR . . . . . 0.676 ' C ' ' O ' ' A' ' 28' ' ' TYR . 54.7 m -6.48 -100.57 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.528 1.143 . . . . 0.0 110.327 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.579 HD21 HH21 ' A' ' 48' ' ' ARG . 1.2 m120 -143.32 -48.67 0.31 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 0.0 109.303 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' HIS . . . . . 0.671 ' HA ' HD11 ' A' ' 41' ' ' ILE . 14.8 t-160 -58.79 -39.78 82.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.578 179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.43 ' HA3' ' CD1' ' A' ' 28' ' ' TYR . . . -67.06 -58.82 7.6 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.489 1.118 . . . . 0.0 111.036 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 1.03 HD11 HG13 ' A' ' 20' ' ' VAL . 2.9 tt -51.75 -22.81 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 0.767 . . . . 0.0 109.239 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' SER . . . . . 0.456 ' O ' ' N ' ' A' ' 38' ' ' HIS . 7.6 m -91.63 -47.31 7.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.559 1.162 . . . . 0.0 110.043 179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 2.6 mm-40 -67.0 -15.68 63.88 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.466 1.104 . . . . 0.0 110.276 -179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.582 ' HD2' ' CE2' ' A' ' 28' ' ' TYR . 0.2 OUTLIER -90.45 -55.47 3.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.892 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.63 HD13 HG22 ' A' ' 20' ' ' VAL . 6.4 mt -71.94 -52.4 17.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.299 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' HIS . . . . . 0.456 ' N ' ' O ' ' A' ' 34' ' ' SER . 19.4 t60 170.18 125.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.54 1.15 . . . . 0.0 109.57 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' ILE . . . . . 0.404 ' C ' ' O ' ' A' ' 38' ' ' HIS . 3.3 mt -40.49 111.65 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 109.266 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' SER . . . . . 0.479 ' HB3' ' CG2' ' A' ' 43' ' ' THR . 0.2 OUTLIER 173.23 51.32 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 110.033 -179.973 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' ILE . . . . . 0.671 HD11 ' HA ' ' A' ' 31' ' ' HIS . 11.4 mt -46.26 -34.41 2.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.969 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -44.54 90.15 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.09 . . . . 0.0 109.319 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' THR . . . . . 0.62 HG23 ' CE1' ' A' ' 47' ' ' HIS . 0.5 OUTLIER -57.95 -41.82 83.63 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.506 1.129 . . . . 0.0 110.416 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' VAL . . . . . 0.423 HG12 ' HE ' ' A' ' 48' ' ' ARG . 2.4 t -52.78 -44.51 47.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.542 1.151 . . . . 0.0 109.221 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLU . . . . . 0.403 ' HA ' ' NE ' ' A' ' 48' ' ' ARG . 1.0 OUTLIER -52.86 -48.99 66.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.41 1.069 . . . . 0.0 110.255 -179.99 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' THR . . . . . . . . . . . . . 43.5 m -61.6 -36.99 82.26 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' HIS . . . . . 0.708 ' ND1' HG21 ' A' ' 20' ' ' VAL . 57.1 m170 -62.53 -37.01 84.42 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.635 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' ARG . . . . . 0.579 HH21 HD21 ' A' ' 30' ' ' ASN . 13.1 mtt180 -55.28 -53.58 54.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.446 1.092 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' MET . . . . . . . . . . . . . 3.3 mtm -52.96 -34.43 55.68 Favored 'General case' 0 C--N 1.327 -0.399 0 O-C-N 124.407 1.067 . . . . 0.0 111.042 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ASN . . . . . . . . . . . . . 7.8 m120 -72.95 -50.34 24.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' MET . . . . . 0.965 ' O ' HD12 ' A' ' 55' ' ' LEU . 4.1 mtp -59.42 -47.8 84.07 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.533 1.145 . . . . 0.0 111.075 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' MET . . . . . 0.522 ' SD ' HG23 ' A' ' 57' ' ' VAL . 36.9 mmt -64.1 -23.2 67.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.908 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 13.1 mtp180 -84.2 -48.42 9.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.539 1.15 . . . . 0.0 110.244 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . . . . . . . . . 4.9 mmtt -66.54 -56.7 9.58 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 109.363 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.965 HD12 ' O ' ' A' ' 51' ' ' MET . 0.8 OUTLIER -66.32 -28.79 68.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 109.358 179.934 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' GLN . . . . . . . . . . . . . 3.6 mt-30 67.0 18.2 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.553 1.158 . . . . 0.0 110.313 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' VAL . . . . . 0.536 HG23 ' N ' ' A' ' 58' ' ' HIS . 6.9 m -76.15 -150.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 0.0 109.23 -179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' HIS . . . . . 0.536 ' N ' HG23 ' A' ' 57' ' ' VAL . 3.8 m170 -98.51 -89.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.537 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.4 ' O ' ' SD ' ' A' ' 52' ' ' MET . 0.3 OUTLIER -120.38 -162.83 0.96 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.47 ' CG2' ' HG2' ' A' ' 48' ' ' ARG . 3.0 t -65.83 -33.79 65.96 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.431 0 O-C-N 124.459 1.1 . . . . 0.0 109.225 -179.916 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 61' ' ' THR . . . . . . . . . . . . . 28.2 m -62.92 -57.64 10.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 110.426 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 62' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -35.19 62.22 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.54 1.15 . . . . 0.0 110.31 -179.93 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 63' ' ' LEU . . . . . 0.821 HD21 HD13 ' A' ' 21' ' ' LEU . 16.8 tp -65.03 -37.8 88.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.528 1.143 . . . . 0.0 109.257 -179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 0.704 ' HB3' HD13 ' A' ' 72' ' ' LEU . 2.8 mt -54.55 -44.18 72.64 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.552 1.157 . . . . 0.0 109.286 179.958 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 65' ' ' ASN . . . . . 0.454 ' O ' ' N ' ' A' ' 69' ' ' ARG . 6.3 m-20 -68.03 -24.29 65.08 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.422 1.076 . . . . 0.0 109.305 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 66' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -71.01 -54.6 10.63 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.401 ' CB ' ' HB2' ' A' ' 25' ' ' ASP . . . -60.75 -56.6 19.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.261 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . 0.548 ' CG ' HD12 ' A' ' 72' ' ' LEU . 1.5 mmt-85 -63.75 -34.36 77.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 110.302 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 69' ' ' ARG . . . . . 0.494 ' O ' ' CB ' ' A' ' 70' ' ' MET . 0.0 OUTLIER 74.06 49.99 0.12 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.504 1.128 . . . . 0.0 110.28 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 70' ' ' MET . . . . . 0.498 ' O ' ' CG ' ' A' ' 71' ' ' ARG . 0.0 OUTLIER 81.09 72.69 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.44 1.087 . . . . 0.0 110.981 179.933 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 71' ' ' ARG . . . . . 0.498 ' CG ' ' O ' ' A' ' 70' ' ' MET . 0.4 OUTLIER 164.38 58.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.325 -179.97 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 72' ' ' LEU . . . . . 0.883 HD11 ' O ' ' A' ' 25' ' ' ASP . 0.9 OUTLIER -155.74 47.28 0.49 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.735 HG23 ' O ' ' A' ' 73' ' ' ILE . 3.3 tp -134.97 41.37 0.56 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.305 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 74' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -179.22 38.77 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 110.302 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 75' ' ' TYR . . . . . 0.49 ' CE2' ' O ' ' A' ' 26' ' ' GLU . 1.2 t80 . . . . . 0 C--N 1.326 -0.415 0 O-C-N 124.505 1.128 . . . . 0.0 111.001 -179.972 . . . . . . . . 1 1 . 1 stop_ save_