data_1jy4_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 1jy4 _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.618 0.247 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' THR . . . . . 0.504 ' CG2' ' O ' ' A' ' 7' ' ' THR . 8.1 t -112.5 102.7 10.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.365 1.041 . . . . 0.0 110.331 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 12.4 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.261 179.966 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.478 ' HB3' ' CZ3' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -107.79 110.51 22.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 0.72 . . . . 0.0 110.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.8 t -98.4 109.4 22.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.343 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.01 138.62 51.45 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.591 1.182 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.13 148.67 47.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 49.0 t30 -97.03 113.83 25.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 18.9 m . . . . . 0 C--N 1.324 -0.538 0 O-C-N 124.499 1.124 . . . . 0.0 110.505 179.917 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.205 0 N-CA-C 109.228 -0.656 . . . . 0.0 109.228 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 93.8 t -117.74 132.56 67.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -96.58 117.09 30.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.72 125.13 50.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.478 ' CZ3' ' HB3' ' A' ' 11' ' ' ARG . 5.8 m95 -112.53 125.5 54.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 108.009 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.0 t60 -118.36 140.17 50.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.421 1.075 . . . . 0.0 109.551 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.415 ' CZ ' ' HE3' ' A' ' 22' ' ' TRP . 51.4 m-85 -126.71 120.06 28.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.407 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 5.7 p -126.21 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.158 . . . . 0.0 109.259 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.054 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.557 ' CD1' HG22 ' B' ' 33' ' ' ILE . 3.6 m-85 -98.83 94.54 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 0.783 . . . . 0.0 110.97 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.03 102.98 10.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.256 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 20.3 t -105.82 130.08 53.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.586 1.179 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.17 131.62 53.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.483 HD11 ' CE2' ' B' ' 29' ' ' TYR . 25.2 pt -125.26 141.57 44.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.306 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -116.58 104.08 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.235 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.354 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.54 159.15 24.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.923 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.7 p -120.82 123.87 43.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.631 1.207 . . . . 0.0 110.38 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 34.4 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 109.306 -179.981 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.606 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -120.95 141.18 50.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 0.0 110.332 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.2 m -106.82 119.82 40.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.564 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -107.63 125.14 50.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.408 1.067 . . . . 0.0 109.314 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 7.3 tt -121.79 152.85 39.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -100.63 114.65 28.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.623 1.202 . . . . 0.0 109.329 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.364 -179.983 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 5.5 p -114.36 158.75 14.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -110.92 122.65 48.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.627 1.205 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -114.32 127.91 56.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.396 1.06 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.606 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 2.9 m95 -117.15 114.48 23.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 0.0 108.023 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -102.2 123.7 46.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.555 1.159 . . . . 0.0 109.578 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.82 119.16 35.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.413 1.071 . . . . 0.0 111.019 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 90.6 t -130.83 111.49 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.273 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.483 ' CE2' HD11 ' A' ' 33' ' ' ILE . 4.1 m-30 -101.97 111.36 23.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 0.0 110.93 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 21.2 mttp -115.58 116.5 28.24 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.576 1.173 . . . . 0.0 109.337 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 59.8 m -106.6 134.1 50.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 108.252 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 46.3 mt-10 -118.34 119.0 33.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.557 HG22 ' CD1' ' A' ' 29' ' ' TYR . 39.0 mt -115.86 134.84 57.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 pp -124.26 101.84 7.39 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.968 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 94.8 m-85 . . . . . 0 N--CA 1.454 -0.256 0 CA-C-O 120.53 0.205 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.2 t -111.56 120.53 42.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.408 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.451 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 51.9 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.42 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.589 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.8 OUTLIER -89.57 117.65 28.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 110.236 -179.935 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 50.2 p -83.8 113.51 20.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.39 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -133.43 142.19 48.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -143.48 166.01 25.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 23.5 t30 -99.58 115.18 28.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.433 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 2.9 m . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.886 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.7 m -118.4 171.5 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.47 132.43 55.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.09 104.39 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.177 . . . . 0.0 109.342 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.589 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 8.7 m95 -112.61 117.46 32.35 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -108.58 129.92 55.31 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.441 1.088 . . . . 0.0 109.727 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -121.11 88.45 2.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 110.952 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 33.6 m -116.65 79.25 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.595 ' CE1' HG22 ' B' ' 33' ' ' ILE . 4.3 m-85 -85.09 100.38 11.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.404 0.708 . . . . 0.0 110.972 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.83 90.29 3.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 56.1 m -110.39 125.25 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.363 1.039 . . . . 0.0 108.368 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -110.76 107.18 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.611 HG22 ' CE2' ' B' ' 29' ' ' TYR . 4.8 mm -104.33 119.15 52.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -117.78 67.22 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.381 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 109.305 -179.95 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 87.6 m-85 -114.95 123.11 48.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 111.047 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 2.7 m -119.03 83.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 110.411 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 13.0 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.967 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.52 ' CD ' ' CD2' ' B' ' 24' ' ' PHE . 35.2 ttt180 -95.08 129.72 42.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.397 0.704 . . . . 0.0 110.379 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.3 m -96.35 104.33 16.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.54 ' HB3' ' CG ' ' B' ' 22' ' ' TRP . . . -123.01 138.88 54.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 mp -124.16 174.3 7.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.5 p-10 -112.04 116.54 30.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 74.1 p . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.368 -179.948 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 19.5 m -118.58 163.58 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -110.25 131.8 54.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.343 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . 0.553 ' O ' ' HG3' ' B' ' 21' ' ' LYS . 0.0 OUTLIER -123.87 118.61 27.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.54 ' CG ' ' HB3' ' B' ' 13' ' ' ALA . 12.3 m95 -116.96 118.92 33.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.079 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.419 ' CD2' ' C ' ' B' ' 23' ' ' HIS . 0.0 OUTLIER -112.17 137.38 50.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.655 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.52 ' CD2' ' CD ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -131.11 113.61 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 -179.897 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . 0.478 HG11 ' O ' ' B' ' 25' ' ' VAL . 8.9 p -121.41 122.51 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.416 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.611 ' CE2' HG22 ' A' ' 33' ' ' ILE . 4.7 t80 -96.08 95.79 8.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.533 0.784 . . . . 0.0 111.008 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -111.81 116.43 30.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . 0.455 ' O ' ' NH2' ' B' ' 11' ' ' ARG . 8.6 t -124.23 112.48 17.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.411 1.069 . . . . 0.0 108.322 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -111.02 127.99 55.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 1.138 . . . . 0.0 110.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.595 HG22 ' CE1' ' A' ' 29' ' ' TYR . 59.1 mt -133.76 111.39 15.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . 0.432 HD12 ' O ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.64 143.32 46.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.972 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.451 0.167 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 86.1 m -114.57 125.11 53.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.2 t . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.237 -179.952 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.546 ' NE ' ' CE2' ' A' ' 24' ' ' PHE . 9.2 ttm180 -112.08 124.77 53.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 0.747 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -103.46 131.71 50.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.615 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -138.92 163.57 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 pp -141.99 165.57 27.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 0.0 109.297 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.18 132.57 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.363 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.2 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.572 1.17 . . . . 0.0 110.392 179.994 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 28.2 m -100.62 153.59 4.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 71.7 mt-30 -118.4 143.67 46.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.231 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.39 131.94 45.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.615 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 22.1 m95 -124.63 125.09 43.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 107.96 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 21.2 t60 -112.23 129.84 56.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.081 . . . . 0.0 109.54 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CE2' ' NE ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -117.42 128.53 55.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 44.6 t -127.18 110.67 23.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 110.925 -0.87 . . . . 0.0 110.925 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.555 ' CD2' HG23 ' B' ' 33' ' ' ILE . 3.2 m-85 -85.91 128.82 34.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 0.764 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -111.14 104.68 13.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 24' ' ' PHE . 1.6 m -111.41 107.24 16.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.06 . . . . 0.0 108.29 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.86 131.46 56.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 110.357 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.605 ' HB ' ' CD1' ' B' ' 29' ' ' TYR . 3.7 pt -121.1 158.25 23.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.257 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -116.76 99.82 7.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.218 -179.902 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.113 . . . . 0.0 109.219 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.796 ' CB ' ' HA ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . 0.473 ' N ' ' HD3' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -160.6 175.91 12.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.197 . . . . 0.0 110.987 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 7' ' ' THR . . . . . 0.405 HG21 ' C ' ' B' ' 11' ' ' ARG . 23.2 m -123.66 133.54 53.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 110.402 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . 0.406 ' O ' ' NE ' ' B' ' 11' ' ' ARG . 41.4 t . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.566 1.167 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.933 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.598 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -97.25 123.6 41.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 0.735 . . . . 0.0 110.308 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 54.8 m -75.13 112.75 11.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.435 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.488 ' O ' ' HB3' ' B' ' 5' ' ' LYS . . . -116.86 126.21 52.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . 0.796 ' HA ' ' CB ' ' B' ' 5' ' ' LYS . 8.8 mt -124.94 154.73 40.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.09 . . . . 0.0 109.338 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 -102.92 112.97 26.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.386 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 9.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.469 179.98 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 84.2 t -122.5 138.98 50.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -94.51 118.24 31.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 110.318 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? -107.32 123.52 48.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.598 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 7.3 m95 -115.69 112.22 21.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 107.921 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.433 ' C ' ' CD1' ' B' ' 24' ' ' PHE . 0.4 OUTLIER -115.44 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.093 . . . . 0.0 109.535 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.574 ' CE1' ' HB3' ' B' ' 22' ' ' TRP . 1.3 m-85 -124.69 109.64 13.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . 0.409 ' O ' HD13 ' B' ' 26' ' ' LEU . 11.4 p -119.32 88.21 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.6 1.188 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . 0.409 HD13 ' O ' ' B' ' 25' ' ' VAL . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.053 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.605 ' CD1' ' HB ' ' A' ' 33' ' ' ILE . 21.1 m-85 -119.85 166.27 13.51 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 0.781 . . . . 0.0 110.96 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . 0.447 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 10.0 tttm -133.28 110.74 10.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.362 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 26.9 t -108.96 121.89 46.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 108.251 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -109.48 131.81 54.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.555 HG23 ' CD2' ' A' ' 29' ' ' TYR . 9.7 pt -130.72 157.9 43.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 0.0 109.256 -179.921 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mp -109.94 130.95 55.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 109.243 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 . . . . . 0 N--CA 1.454 -0.242 0 CA-C-O 120.508 0.194 . . . . 0.0 110.9 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.9 t -122.63 103.2 8.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 110.444 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.505 ' C ' ' H ' ' A' ' 10' ' ' GLY . 75.2 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 109.264 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.505 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.044 0 N-CA-C 110.939 -0.864 . . . . 0.0 110.939 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 24' ' ' PHE . 14.2 ptt180 -98.55 119.87 38.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 0.74 . . . . 0.0 110.358 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.9 m -89.74 135.04 33.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.142 . . . . 0.0 110.386 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.636 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -144.14 138.44 28.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.262 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 2.7 mp -122.16 176.91 5.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -110.53 112.67 24.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.304 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 7.4 m . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.258 -179.901 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 32.9 m -114.11 175.1 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -116.2 125.45 52.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -113.72 97.08 6.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 109.221 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.636 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 25.8 m95 -110.7 120.88 43.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 108.071 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 5.9 p80 -120.25 125.2 47.53 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.6 1.188 . . . . 0.0 109.56 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.56 ' CD2' ' HB3' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -123.84 114.25 19.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.08 . . . . 0.0 111.002 179.934 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 98.3 t -126.55 104.25 12.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.538 1.149 . . . . 0.0 109.399 179.881 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 0.0 109.246 -179.913 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.536 ' CZ ' HD11 ' B' ' 33' ' ' ILE . 6.1 m-85 -90.72 95.88 10.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 0.0 110.999 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -106.01 111.63 24.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.2 m -119.88 84.04 2.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 108.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -109.95 135.31 51.0 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.455 1.097 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.525 HD11 ' CZ ' ' B' ' 29' ' ' TYR . 1.5 pt -129.23 139.97 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.508 ' N ' ' CD1' ' A' ' 34' ' ' LEU . 0.0 OUTLIER -115.94 56.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.279 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 4.7 t80 -116.42 106.62 13.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.2 m -116.73 93.33 4.16 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.449 1.093 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.993 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.469 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -104.7 112.34 25.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 0.745 . . . . 0.0 110.277 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' THR . . . . . 0.42 ' O ' ' CE1' ' B' ' 23' ' ' HIS . 8.2 m -104.79 107.52 18.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.0 145.93 49.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -123.64 158.19 32.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 82.3 m-20 -116.47 87.0 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' THR . . . . . 0.435 ' O ' HG13 ' B' ' 19' ' ' VAL . 10.1 t . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . 0.435 HG13 ' O ' ' B' ' 16' ' ' THR . 2.1 p -111.53 159.69 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.1 111.14 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.084 . . . . 0.0 110.348 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.4 tttt -113.64 104.65 12.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 17.8 m95 -111.74 113.72 26.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.08 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.42 ' CE1' ' O ' ' B' ' 12' ' ' THR . 8.6 p-80 -116.28 131.31 56.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.469 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 15.4 m-85 -120.6 120.59 36.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 28.9 m -120.02 110.12 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.272 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 29.7 tp . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.525 ' CZ ' HD11 ' A' ' 33' ' ' ILE . 4.4 m-85 -85.44 119.6 25.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 0.791 . . . . 0.0 110.968 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.72 106.83 14.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 12.1 m -117.55 107.66 14.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 108.279 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -116.37 131.91 56.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.536 HD11 ' CZ ' ' A' ' 29' ' ' TYR . 20.9 pt -134.74 134.49 53.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.8 tp -113.6 120.43 40.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.261 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 . . . . . 0 N--CA 1.452 -0.354 0 CA-C-O 120.461 0.172 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.3 m -107.08 98.22 7.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 7.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.109 0 N-CA-C 110.925 -0.87 . . . . 0.0 110.925 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.552 ' HD3' ' CD2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -80.31 117.38 21.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 0.809 . . . . 0.0 110.367 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p -70.1 110.49 5.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.327 -179.867 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.578 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -134.19 143.03 47.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.8 137.9 52.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -96.18 135.21 38.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.175 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.2 m . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.135 . . . . 0.0 110.376 179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.1 t -101.8 137.41 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.3 pt20 -125.9 121.95 34.65 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 1.3 pttt -109.77 123.09 48.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.578 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 7.1 m95 -113.31 135.43 53.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.608 1.193 . . . . 0.0 107.993 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -128.07 115.92 19.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.527 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.552 ' CD2' ' HD3' ' A' ' 11' ' ' ARG . 10.9 m-85 -97.68 114.75 26.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.628 1.205 . . . . 0.0 110.965 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 23.6 m -113.41 114.19 46.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 mp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.968 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.962 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.528 ' CZ ' HD11 ' B' ' 33' ' ' ILE . 4.6 m-85 -82.58 119.55 24.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 110.946 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -119.24 105.34 11.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.6 124.5 47.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -121.92 133.72 54.85 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.419 1.075 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.574 HD11 ' CE2' ' B' ' 29' ' ' TYR . 4.7 pt -124.81 144.47 34.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.75 118.68 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -123.5 147.84 46.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -179.897 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 6.0 t -124.98 107.79 11.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.437 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . 0.482 ' C ' ' H ' ' B' ' 10' ' ' GLY . 1.7 p . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.11 . . . . 0.0 109.275 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . 0.482 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.558 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.1 OUTLIER -99.03 116.77 32.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 0.0 110.27 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -84.18 114.56 21.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.379 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.49 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -128.33 150.03 50.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . 0.487 ' N ' ' CD1' ' B' ' 14' ' ' LEU . 0.0 OUTLIER -143.85 173.87 11.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.244 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -107.91 138.3 44.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.398 179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 5.0 m -119.26 152.6 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.13 148.61 24.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 110.242 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -135.05 128.36 32.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.558 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 9.0 m95 -123.46 122.24 37.74 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 2.9 t-160 -114.94 101.66 9.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.169 . . . . 0.0 109.587 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 33.1 m-85 -85.76 130.35 34.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -134.67 121.88 36.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tp . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.208 -179.964 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.932 0 N-CA-C 111.092 -0.803 . . . . 0.0 111.092 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.574 ' CE2' HD11 ' A' ' 33' ' ' ILE . 5.7 m-85 -103.32 112.73 25.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 0.753 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.86 122.82 40.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.4 t -111.41 134.71 52.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.088 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -118.67 122.46 42.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.528 HD11 ' CZ ' ' A' ' 29' ' ' TYR . 14.6 pt -131.03 126.94 60.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 109.267 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -123.28 139.33 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.477 1.11 . . . . 0.0 109.396 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.392 0.139 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 6.6 t -100.76 116.4 32.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 110.415 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.504 ' C ' ' H ' ' A' ' 10' ' ' GLY . 10.8 p . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . 0.504 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.507 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 1.6 ptp180 -86.36 92.91 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 0.757 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 27.3 p -63.85 136.28 57.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.543 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -150.7 140.7 22.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 3.2 tt -123.59 153.76 40.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.326 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -130.41 104.13 7.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.387 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -116.67 167.06 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -124.23 120.45 32.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.4 mtpp -117.87 121.82 41.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.566 1.166 . . . . 0.0 109.313 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.543 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 12.9 m95 -128.64 130.99 48.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 108.054 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.43 123.59 36.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.581 1.175 . . . . 0.0 109.592 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.403 ' CZ ' ' HE3' ' A' ' 22' ' ' TRP . 48.7 m-85 -112.55 115.67 29.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.587 1.18 . . . . 0.0 110.983 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 1.1 p -124.71 125.45 69.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.2 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CE2' HG22 ' B' ' 33' ' ' ILE . 1.6 t80 -89.37 117.26 28.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 0.762 . . . . 0.0 110.942 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.72 110.07 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.257 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 37.4 t -121.83 95.17 4.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.485 1.116 . . . . 0.0 108.269 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -108.38 141.44 40.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.564 HG22 ' CE1' ' B' ' 29' ' ' TYR . 29.0 mt -128.81 151.63 35.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.57 1.168 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.95 78.84 1.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.147 . . . . 0.0 109.299 179.998 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 tttm . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -113.64 145.79 40.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.2 p -123.26 101.65 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.384 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . 0.434 ' C ' ' H ' ' B' ' 10' ' ' GLY . 1.8 p . . . . . 0 C--N 1.323 -0.564 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . 0.434 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.417 ' CD ' ' CZ ' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -103.13 107.41 18.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 0.0 110.294 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' B' ' 22' ' ' TRP . 40.6 p -52.65 116.21 2.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 110.39 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.58 111.12 23.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 1.153 . . . . 0.0 109.214 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -117.42 167.12 11.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.11 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -114.39 135.65 53.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.24 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' THR . . . . . 0.503 ' C ' ' H ' ' B' ' 18' ' ' ALA . 1.8 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.459 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . 0.503 ' H ' ' C ' ' B' ' 16' ' ' THR . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 5.0 p -70.83 154.03 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -108.88 120.4 42.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.01 139.79 45.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.448 ' CD1' ' N ' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -129.81 152.98 48.7 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.47 ' NE2' ' CB ' ' B' ' 32' ' ' GLU . 0.1 OUTLIER -119.92 136.19 54.61 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.604 1.19 . . . . 0.0 109.59 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.417 ' CZ ' ' CD ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -117.66 110.61 18.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.402 1.064 . . . . 0.0 111.028 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 23.3 m -125.55 89.24 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.345 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.337 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.1 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.564 ' CE1' HG22 ' A' ' 33' ' ' ILE . 4.8 m-85 -87.61 107.82 18.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 0.801 . . . . 0.0 111.004 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 9.6 pttp -118.35 87.04 2.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 72.6 m -109.19 118.34 36.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.295 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . 0.47 ' CB ' ' NE2' ' B' ' 23' ' ' HIS . 6.0 pt-20 -108.77 133.42 52.86 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.427 1.079 . . . . 0.0 110.294 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.568 HG22 ' CE2' ' A' ' 29' ' ' TYR . 1.1 mm -118.17 139.07 46.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 tt -128.36 90.55 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.56 0.219 . . . . 0.0 110.937 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 t -115.69 130.22 56.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.341 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 72.9 t . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.247 -179.955 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.963 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.94 127.93 52.28 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 0.745 . . . . 0.0 110.277 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 44.6 p -119.56 143.01 47.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB1' ' CD2' ' A' ' 22' ' ' TRP . . . -134.74 142.79 46.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -116.19 159.07 22.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 22.6 m120 -115.8 90.65 3.39 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.501 1.126 . . . . 0.0 109.246 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' THR . . . . . 0.505 ' O ' HG23 ' A' ' 19' ' ' VAL . 8.8 t . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.436 179.896 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.379 -0.6 . . . . 0.0 109.379 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . 0.505 HG23 ' O ' ' A' ' 16' ' ' THR . 34.3 m -117.26 172.46 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -102.14 113.22 26.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.628 1.205 . . . . 0.0 110.302 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.41 98.09 7.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.574 1.171 . . . . 0.0 109.344 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.584 ' CD2' ' HB1' ' A' ' 13' ' ' ALA . 17.9 m95 -107.28 125.78 51.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 107.991 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.449 ' NE2' HG22 ' A' ' 25' ' ' VAL . 80.9 t60 -116.05 116.91 28.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.388 1.055 . . . . 0.0 109.598 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -130.7 117.41 19.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . 0.449 HG22 ' NE2' ' A' ' 23' ' ' HIS . 91.1 t -126.13 122.55 61.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.946 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.069 -0.812 . . . . 0.0 111.069 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.603 ' CE1' HD13 ' B' ' 33' ' ' ILE . 2.3 t80 -108.78 103.35 12.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 0.795 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.1 pttm -132.96 145.95 51.34 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.7 m -124.13 119.41 29.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 108.278 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.408 ' O ' HD12 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -102.68 113.29 26.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 110.275 -179.97 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.616 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.8 mm -102.06 99.67 8.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 109.415 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.551 ' C ' HD21 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -109.99 53.96 0.68 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -117.76 145.64 44.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 3.1 m -117.5 101.43 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.448 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . 0.493 ' O ' ' HG3' ' B' ' 11' ' ' ARG . 54.4 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.352 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . 0.474 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . . . . . . 0 CA--C 1.531 1.069 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.623 ' HD3' ' CE3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.07 159.56 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 0.0 110.287 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m -86.43 125.85 33.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.434 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.769 ' HA ' ' HB3' ' B' ' 22' ' ' TRP . . . -119.66 129.81 54.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.28 146.32 46.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 28.3 t30 -111.81 107.41 16.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.261 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.388 1.055 . . . . 0.0 110.399 179.94 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . 0.419 HG11 ' C ' ' B' ' 35' ' ' ALA . 52.8 t -114.41 145.9 19.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.418 ' O ' ' C ' ' B' ' 35' ' ' ALA . 0.5 OUTLIER -113.63 108.5 17.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -123.62 123.87 41.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.769 ' HB3' ' HA ' ' B' ' 13' ' ' ALA . 40.2 p-90 -135.36 161.77 34.48 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.483 1.114 . . . . 0.0 107.998 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 10.7 p-80 -133.86 111.39 10.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.535 ' CG ' ' HB3' ' B' ' 11' ' ' ARG . 0.8 OUTLIER -93.55 131.26 38.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.993 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 35.6 m -118.59 124.67 73.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.32 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 5.6 tt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.584 1.178 . . . . 0.0 109.341 -179.975 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . 0.409 ' O ' HD21 ' A' ' 34' ' ' LEU . . . . . . . . 0 CA--C 1.531 1.056 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.616 ' CE2' HD13 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -98.87 110.62 23.19 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.564 0.802 . . . . 0.0 111.049 179.907 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 8.5 mttp -112.58 147.38 36.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.274 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 3.1 m -140.87 127.9 20.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 108.235 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -117.87 111.87 19.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.218 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.603 HD13 ' CE1' ' A' ' 29' ' ' TYR . 7.1 mm -117.02 119.03 60.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.41 67.92 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . 0.419 ' C ' HG11 ' B' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.427 0.156 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 37.8 m -128.42 111.37 13.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.577 1.173 . . . . 0.0 110.35 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 72.8 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -179.96 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.66 107.31 14.53 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 110.341 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 45.9 m -87.41 131.11 34.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.4 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.499 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -132.97 133.17 42.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.233 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -125.78 176.23 7.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.393 179.875 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 25.4 t30 -108.67 116.91 32.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.077 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.5 m . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.305 -179.897 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 7.6 m -123.55 152.54 28.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.213 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -91.83 139.95 30.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.55 111.54 14.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.499 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 12.8 m95 -113.91 130.64 56.48 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.3 t-160 -123.88 119.59 30.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.621 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 -110.04 117.51 33.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.092 . . . . 0.0 111.022 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.4 t -127.52 112.29 27.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 14.8 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.932 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.933 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.522 ' CG ' HG23 ' B' ' 33' ' ' ILE . 3.3 m-85 -99.91 110.53 22.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 110.99 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.05 115.39 23.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 69.4 m -113.01 92.45 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 108.275 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -94.45 131.84 39.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.562 HG23 ' CD2' ' B' ' 29' ' ' TYR . 17.0 pt -128.51 141.06 47.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.92 80.43 1.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.259 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -104.05 143.81 32.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 110.964 -179.909 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.9 m -120.01 94.43 4.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.466 1.104 . . . . 0.0 110.344 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . 0.436 ' O ' ' NE ' ' B' ' 11' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . 0.427 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.603 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -104.46 128.77 52.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 46.0 m -85.14 109.64 18.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.443 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.551 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -117.87 123.46 45.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.235 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -128.2 162.32 27.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.5 m-80 -103.05 114.02 27.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.4 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.39 1.056 . . . . 0.0 110.371 -179.959 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -116.9 152.65 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -97.77 129.97 44.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . 0.405 ' O ' ' HA ' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -116.68 112.91 21.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.603 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 6.2 m95 -122.15 114.61 21.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.583 1.177 . . . . 0.0 108.086 179.925 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 44.3 m-70 -111.24 131.08 55.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.616 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.42 ' CE1' HD12 ' B' ' 33' ' ' ILE . 57.2 m-85 -117.05 123.93 48.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.94 121.58 52.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.562 ' CD2' HG23 ' A' ' 33' ' ' ILE . 5.7 m-85 -99.45 109.85 22.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.582 0.813 . . . . 0.0 111.063 179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.0 pttt -123.54 114.89 20.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 46.5 t -114.92 138.61 50.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 0.0 108.293 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -123.47 122.85 39.28 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.522 HG23 ' CG ' ' A' ' 29' ' ' TYR . 18.2 pt -133.22 123.91 48.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 pp -137.2 119.78 16.02 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.939 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 89.2 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.591 0.234 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 16.2 m -118.15 65.88 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.374 1.047 . . . . 0.0 110.475 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.4 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 30.7 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.575 1.172 . . . . 0.0 109.255 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.542 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -108.29 139.62 42.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.598 0.822 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 73.6 p -107.31 109.54 21.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.33 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.612 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -122.2 129.94 52.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -124.99 158.62 33.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -116.01 110.14 18.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.221 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.459 179.926 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 4.6 p -109.15 151.2 11.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.402 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -110.98 125.05 53.31 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.436 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -120.6 114.22 21.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.235 -179.936 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.612 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 7.9 m95 -120.83 120.29 35.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 107.984 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.7 m170 -117.07 128.49 55.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.654 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 31.4 m-85 -115.31 96.9 5.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.967 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 93.8 t -115.79 100.72 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.366 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.524 ' CZ ' HD11 ' B' ' 33' ' ' ILE . 4.6 m-85 -90.87 113.55 25.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 110.96 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 29.3 mttt -121.78 97.47 5.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . 0.418 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 12.2 m -119.36 92.69 3.86 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.554 1.159 . . . . 0.0 108.28 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.01 132.25 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.589 HD12 ' CE2' ' B' ' 29' ' ' TYR . 4.6 pt -121.38 141.95 39.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -119.58 98.91 6.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.964 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 13.4 m-85 -122.16 135.49 54.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.953 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 17.1 m -113.52 84.38 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.411 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 3.9 p . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.94 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.067 0 N-CA-C 110.944 -0.863 . . . . 0.0 110.944 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CE1' ' B' ' 24' ' ' PHE . 8.7 mmp_? -102.8 143.48 32.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 0.807 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.5 m -90.01 86.55 6.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.371 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.75 140.64 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.0 pp -126.49 165.34 19.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 109.306 179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -97.62 113.33 25.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.575 1.172 . . . . 0.0 110.374 179.969 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 30.4 m -117.52 162.66 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.02 122.44 47.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.59 122.22 46.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.241 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.411 ' HB3' ' CE1' ' B' ' 24' ' ' PHE . 11.5 m0 -107.95 113.12 26.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.1 t-80 -108.91 125.15 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.595 1.185 . . . . 0.0 109.654 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.543 ' CE1' ' HG3' ' B' ' 11' ' ' ARG . 8.2 m-30 -111.11 127.49 55.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . 0.514 ' O ' ' CG1' ' B' ' 25' ' ' VAL . 2.9 p -126.76 107.33 16.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.957 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.589 ' CE2' HD12 ' A' ' 33' ' ' ILE . 3.9 m-85 -90.57 126.97 36.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 0.764 . . . . 0.0 111.098 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -118.15 104.85 11.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.224 -179.876 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . 0.418 ' HA ' ' HA ' ' A' ' 31' ' ' CYS . 42.4 t -113.58 103.85 11.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 108.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -116.14 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.524 HD11 ' CZ ' ' A' ' 29' ' ' TYR . 10.4 pt -126.59 160.36 34.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 pp -112.12 131.52 55.4 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.218 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.49 0.186 . . . . 0.0 110.922 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 58.7 p -122.72 86.13 2.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 110.369 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 67.3 t . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 0.0 109.382 179.92 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.463 ' HG3' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -102.12 101.79 12.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 0.759 . . . . 0.0 110.311 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.9 p -103.98 100.61 10.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.399 1.062 . . . . 0.0 110.484 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.485 ' CB ' ' HA ' ' A' ' 22' ' ' TRP . . . -117.55 144.97 44.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.224 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -126.4 178.75 5.66 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 94.5 m-20 -112.68 120.16 40.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' THR . . . . . 0.421 ' O ' HG21 ' A' ' 16' ' ' THR . 3.1 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.429 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 33.0 m -121.78 167.19 15.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -110.81 129.98 55.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 110.346 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' LYS . . . . . 0.48 ' CG ' HD11 ' A' ' 34' ' ' LEU . 31.6 mtpt -117.81 119.95 36.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.364 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' TRP . . . . . 0.485 ' HA ' ' CB ' ' A' ' 13' ' ' ALA . 16.2 m95 -106.37 124.95 50.38 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.923 -1.14 . . . . 0.0 107.923 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 m-70 -113.34 136.38 52.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' PHE . . . . . 0.463 ' CE2' ' HG3' ' A' ' 11' ' ' ARG . 61.4 m-85 -128.05 119.89 26.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 84.6 t -123.69 108.88 21.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' TYR . . . . . 0.609 ' CE2' HD11 ' B' ' 33' ' ' ILE . 4.1 m-85 -99.88 104.24 15.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 0.739 . . . . 0.0 111.041 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -110.56 115.23 29.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 99.5 m -109.97 117.72 34.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 108.298 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' GLU . . . . . 0.476 ' O ' ' HG3' ' A' ' 32' ' ' GLU . 9.9 pt-20 -114.0 125.66 54.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.204 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' ILE . . . . . 0.559 HD11 ' CE2' ' B' ' 29' ' ' TYR . 36.1 pt -128.43 130.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' LEU . . . . . 0.48 HD11 ' CG ' ' A' ' 21' ' ' LYS . 12.3 tp -114.25 111.4 21.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.364 179.917 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.217 -179.882 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 28.6 pttt . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -117.32 116.93 28.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.968 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 13.7 m -116.64 105.13 12.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 8' ' ' VAL . . . . . 0.424 HG13 ' CZ3' ' B' ' 22' ' ' TRP . 12.9 p . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 11' ' ' ARG . . . . . 0.669 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 15.9 ttm180 -101.86 118.06 36.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 0.777 . . . . 0.0 110.375 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.9 t -100.84 122.32 43.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' ALA . . . . . 0.59 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -128.83 146.71 50.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.919 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.42 166.67 13.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 53.2 t-20 -116.81 112.47 21.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.35 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.7 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.378 -179.929 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.384 -0.599 . . . . 0.0 109.384 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' VAL . . . . . 0.402 HG11 ' N ' ' B' ' 20' ' ' GLN . 76.7 t -112.43 145.35 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' GLN . . . . . 0.402 ' N ' HG11 ' B' ' 19' ' ' VAL . 25.1 mm-40 -106.68 121.38 44.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.78 116.92 26.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.221 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' TRP . . . . . 0.59 ' CD1' ' HB3' ' B' ' 13' ' ' ALA . 10.2 m0 -110.75 121.61 45.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 108.002 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 41.4 m-70 -111.89 145.23 39.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 109.56 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' PHE . . . . . 0.669 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -137.89 113.91 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' VAL . . . . . 0.697 HG11 ' O ' ' B' ' 25' ' ' VAL . 8.2 p -122.05 113.12 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.964 -0.855 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' TYR . . . . . 0.559 ' CE2' HD11 ' A' ' 33' ' ' ILE . 3.7 m-85 -107.11 99.9 9.42 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 0.732 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.2 ptmt -115.03 131.04 57.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 38.6 m -110.49 133.37 53.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.348 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -110.74 112.67 24.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 110.268 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 33' ' ' ILE . . . . . 0.609 HD11 ' CE2' ' A' ' 29' ' ' TYR . 13.4 pt -134.43 132.67 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . 0.468 ' N ' HD11 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.93 157.9 26.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 179.998 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -56.38 -110.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.567 1.167 . . . . 0.0 110.913 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -118.15 87.68 2.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.763 . . . . 0.0 110.347 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 26.0 p -118.32 176.87 5.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 108.334 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.2 pmtp? -116.25 141.62 47.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -118.88 116.6 26.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' THR . . . . . 0.504 ' CG2' ' O ' ' A' ' 7' ' ' THR . 8.1 t -112.5 102.7 10.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.365 1.041 . . . . 0.0 110.331 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.405 ' HA ' ' HD3' ' A' ' 9' ' ' DPR . 12.4 p -114.77 103.39 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.261 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . 0.405 ' HD3' ' HA ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -134.41 12.67 4.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.608 1.193 . . . . 0.0 111.001 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.478 ' HB3' ' CZ3' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -107.79 110.51 22.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 0.72 . . . . 0.0 110.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 8.8 t -98.4 109.4 22.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.343 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.01 138.62 51.45 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.591 1.182 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.13 148.67 47.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 49.0 t30 -97.03 113.83 25.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 18.9 m -108.85 89.05 2.88 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.499 1.124 . . . . 0.0 110.505 179.917 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -131.65 13.89 4.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 93.8 t -117.74 132.56 67.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -96.58 117.09 30.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.72 125.13 50.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.478 ' CZ3' ' HB3' ' A' ' 11' ' ' ARG . 5.8 m95 -112.53 125.5 54.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 108.009 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.0 t60 -118.36 140.17 50.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.421 1.075 . . . . 0.0 109.551 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.415 ' CZ ' ' HE3' ' A' ' 22' ' ' TRP . 51.4 m-85 -126.71 120.06 28.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.407 ' O ' ' CG1' ' A' ' 25' ' ' VAL . 5.7 p -126.21 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.9 69.6 1.36 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.158 . . . . 0.0 109.259 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.93 -8.35 69.41 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.39 1.056 . . . . 0.0 110.942 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.557 ' CD1' HG22 ' B' ' 33' ' ' ILE . 3.6 m-85 -98.83 94.54 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 0.783 . . . . 0.0 110.97 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -114.03 102.98 10.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.256 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 20.3 t -105.82 130.08 53.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.586 1.179 . . . . 0.0 108.282 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.17 131.62 53.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.483 HD11 ' CE2' ' B' ' 29' ' ' TYR . 25.2 pt -125.26 141.57 44.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.306 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -116.58 104.08 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.235 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.354 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 15.0 mtt180 . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 62.5 -178.57 5.3 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -117.7 108.2 15.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 0.777 . . . . 0.0 110.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 2.0 m -121.19 124.29 44.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.58 1.175 . . . . 0.0 108.31 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -114.75 136.23 53.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.552 1.157 . . . . 0.0 109.281 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.54 159.15 24.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.923 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.7 p -120.82 123.87 43.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.631 1.207 . . . . 0.0 110.38 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 34.4 m -131.14 105.44 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 109.306 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -131.47 10.24 5.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 111.039 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.606 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -120.95 141.18 50.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 0.0 110.332 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.2 m -106.82 119.82 40.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.564 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -107.63 125.14 50.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.408 1.067 . . . . 0.0 109.314 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 7.3 tt -121.79 152.85 39.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -100.63 114.65 28.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.623 1.202 . . . . 0.0 109.329 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.425 ' HA ' ' HD3' ' B' ' 17' ' ' DPR . 3.1 m -107.36 92.04 3.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.364 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.425 ' HD3' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -134.77 15.54 3.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 5.5 p -114.36 158.75 14.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.329 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -110.92 122.65 48.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.627 1.205 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -114.32 127.91 56.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.396 1.06 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.606 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 2.9 m95 -117.15 114.48 23.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 0.0 108.023 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -102.2 123.7 46.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.555 1.159 . . . . 0.0 109.578 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -115.82 119.16 35.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.413 1.071 . . . . 0.0 111.019 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 90.6 t -130.83 111.49 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.273 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -136.77 81.0 1.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.51 -1.39 57.79 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.639 1.212 . . . . 0.0 110.981 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.483 ' CE2' HD11 ' A' ' 33' ' ' ILE . 4.1 m-30 -101.97 111.36 23.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 0.0 110.93 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 21.2 mttp -115.58 116.5 28.24 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.576 1.173 . . . . 0.0 109.337 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 59.8 m -106.6 134.1 50.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 108.252 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 46.3 mt-10 -118.34 119.0 33.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.557 HG22 ' CD1' ' A' ' 29' ' ' TYR . 39.0 mt -115.86 134.84 57.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 pp -124.26 101.84 7.39 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.968 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.257 -0.275 . . . . 0.0 110.257 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -81.48 45.61 3.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.913 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -154.44 35.09 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 0.767 . . . . 0.0 110.321 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m -152.48 167.4 28.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 0.0 108.26 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.602 ' CB ' ' HA ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -111.15 -140.11 0.38 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.56 1.162 . . . . 0.0 109.368 179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.567 ' CG ' ' O ' ' A' ' 5' ' ' LYS . 94.8 m-85 -164.46 -179.85 6.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.942 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 10.2 t -111.56 120.53 42.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.408 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.451 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 51.9 t -129.07 140.25 49.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.411 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 121.17 -9.35 10.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.388 1.055 . . . . 0.0 111.022 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.589 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.8 OUTLIER -89.57 117.65 28.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 110.236 -179.935 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 50.2 p -83.8 113.51 20.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.39 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -133.43 142.19 48.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.602 ' HA ' ' CB ' ' A' ' 5' ' ' LYS . 0.9 OUTLIER -143.48 166.01 25.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.29 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 23.5 t30 -99.58 115.18 28.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.433 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.41 ' HA ' ' HD3' ' A' ' 17' ' ' DPR . 2.9 m -103.4 100.04 9.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.41 ' HD3' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -138.24 17.29 2.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 0.0 109.351 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 34.7 m -118.4 171.5 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.47 132.43 55.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.09 104.39 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.177 . . . . 0.0 109.342 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.589 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 8.7 m95 -112.61 117.46 32.35 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -108.58 129.92 55.31 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.441 1.088 . . . . 0.0 109.727 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 58.7 m-85 -121.11 88.45 2.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 110.952 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 33.6 m -116.65 79.25 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.76 85.79 2.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.64 -4.45 57.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 111.036 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.595 ' CE1' HG22 ' B' ' 33' ' ' ILE . 4.3 m-85 -85.09 100.38 11.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.404 0.708 . . . . 0.0 110.972 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.83 90.29 3.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 56.1 m -110.39 125.25 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.363 1.039 . . . . 0.0 108.368 179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -110.76 107.18 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.611 HG22 ' CE2' ' B' ' 29' ' ' TYR . 4.8 mm -104.33 119.15 52.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.317 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mm? -117.78 67.22 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.381 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 109.305 -179.95 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 115.43 -71.89 0.25 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 89.5 mt-10 -117.66 113.26 21.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 0.735 . . . . 0.0 110.28 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -121.6 130.26 53.38 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.443 1.089 . . . . 0.0 108.336 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.54 128.1 55.74 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.6 1.188 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 87.6 m-85 -114.95 123.11 48.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 111.047 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 2.7 m -119.03 83.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 110.411 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.63 132.21 68.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 105.43 3.8 40.72 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.565 1.166 . . . . 0.0 110.978 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.52 ' CD ' ' CD2' ' B' ' 24' ' ' PHE . 35.2 ttt180 -95.08 129.72 42.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.397 0.704 . . . . 0.0 110.379 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.3 m -96.35 104.33 16.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.54 ' HB3' ' CG ' ' B' ' 22' ' ' TRP . . . -123.01 138.88 54.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 mp -124.16 174.3 7.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.5 p-10 -112.04 116.54 30.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.421 ' HA ' ' HD3' ' B' ' 17' ' ' DPR . 74.1 p -114.02 107.86 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.368 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.421 ' HD3' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.23 15.93 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.296 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 19.5 m -118.58 163.58 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.278 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 18.0 pt20 -110.25 131.8 54.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.343 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . 0.553 ' O ' ' HG3' ' B' ' 21' ' ' LYS . 0.0 OUTLIER -123.87 118.61 27.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.54 ' CG ' ' HB3' ' B' ' 13' ' ' ALA . 12.3 m95 -116.96 118.92 33.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.079 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.419 ' CD2' ' C ' ' B' ' 23' ' ' HIS . 0.0 OUTLIER -112.17 137.38 50.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.655 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.52 ' CD2' ' CD ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -131.11 113.61 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 -179.897 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . 0.478 HG11 ' O ' ' B' ' 25' ' ' VAL . 8.9 p -121.41 122.51 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.2 75.81 1.52 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.73 -7.01 32.28 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.555 1.16 . . . . 0.0 110.969 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.611 ' CE2' HG22 ' A' ' 33' ' ' ILE . 4.7 t80 -96.08 95.79 8.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.533 0.784 . . . . 0.0 111.008 -179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -111.81 116.43 30.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.923 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . 0.455 ' O ' ' NH2' ' B' ' 11' ' ' ARG . 8.6 t -124.23 112.48 17.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.411 1.069 . . . . 0.0 108.322 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -111.02 127.99 55.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 1.138 . . . . 0.0 110.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.595 HG22 ' CE1' ' A' ' 29' ' ' TYR . 59.1 mt -133.76 111.39 15.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . 0.432 HD12 ' O ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.64 143.32 46.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.972 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 52.11 103.71 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 110.976 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -117.34 173.73 6.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 0.733 . . . . 0.0 110.212 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -126.3 179.0 5.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.23 139.01 42.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -117.28 154.04 31.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 86.1 m -114.57 125.11 53.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.2 t -119.03 85.35 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.237 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -122.95 -0.22 9.8 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.546 ' NE ' ' CE2' ' A' ' 24' ' ' PHE . 9.2 ttm180 -112.08 124.77 53.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 0.747 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -103.46 131.71 50.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.615 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -138.92 163.57 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 pp -141.99 165.57 27.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 0.0 109.297 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.18 132.57 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.363 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 4.2 m -121.48 77.94 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.572 1.17 . . . . 0.0 110.392 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -106.24 -12.63 15.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 28.2 m -100.62 153.59 4.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 71.7 mt-30 -118.4 143.67 46.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.231 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.39 131.94 45.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.615 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 22.1 m95 -124.63 125.09 43.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 107.96 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 21.2 t60 -112.23 129.84 56.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.081 . . . . 0.0 109.54 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CE2' ' NE ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -117.42 128.53 55.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 44.6 t -127.18 110.67 23.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.3 79.73 1.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.56 -8.31 18.99 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.553 1.158 . . . . 0.0 110.925 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.555 ' CD2' HG23 ' B' ' 33' ' ' ILE . 3.2 m-85 -85.91 128.82 34.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 0.764 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -111.14 104.68 13.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 24' ' ' PHE . 1.6 m -111.41 107.24 16.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.06 . . . . 0.0 108.29 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.86 131.46 56.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 110.357 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.605 ' HB ' ' CD1' ' B' ' 29' ' ' TYR . 3.7 pt -121.1 158.25 23.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.257 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -116.76 99.82 7.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.218 -179.902 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.113 . . . . 0.0 109.219 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 92.42 -118.84 5.66 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -116.09 65.89 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 0.776 . . . . 0.0 110.222 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 26.9 t -126.83 79.96 1.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 108.275 179.91 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.796 ' CB ' ' HA ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER -119.48 -141.47 0.35 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.253 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . 0.473 ' N ' ' HD3' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -160.6 175.91 12.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.197 . . . . 0.0 110.987 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' THR . . . . . 0.405 HG21 ' C ' ' B' ' 11' ' ' ARG . 23.2 m -123.66 133.54 53.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 110.402 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . 0.406 ' O ' ' NE ' ' B' ' 11' ' ' ARG . 41.4 t -137.68 139.43 43.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.566 1.167 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 111.78 -7.44 27.74 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.606 1.191 . . . . 0.0 110.985 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.598 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -97.25 123.6 41.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 0.735 . . . . 0.0 110.308 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 54.8 m -75.13 112.75 11.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.435 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.488 ' O ' ' HB3' ' B' ' 5' ' ' LYS . . . -116.86 126.21 52.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . 0.796 ' HA ' ' CB ' ' B' ' 5' ' ' LYS . 8.8 mt -124.94 154.73 40.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.09 . . . . 0.0 109.338 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 -102.92 112.97 26.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.386 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.426 ' HA ' ' HD3' ' B' ' 17' ' ' DPR . 9.5 m -105.93 96.75 6.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.469 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.426 ' HD3' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.01 17.08 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 84.2 t -122.5 138.98 50.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -94.51 118.24 31.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 110.318 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? -107.32 123.52 48.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.598 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 7.3 m95 -115.69 112.22 21.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 107.921 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.433 ' C ' ' CD1' ' B' ' 24' ' ' PHE . 0.4 OUTLIER -115.44 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.093 . . . . 0.0 109.535 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.574 ' CE1' ' HB3' ' B' ' 22' ' ' TRP . 1.3 m-85 -124.69 109.64 13.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . 0.409 ' O ' HD13 ' B' ' 26' ' ' LEU . 11.4 p -119.32 88.21 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.6 1.188 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . 0.443 ' CD2' ' HD3' ' B' ' 27' ' ' DPR . 0.1 OUTLIER -159.25 166.26 31.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . 0.443 ' HD3' ' CD2' ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . 108.95 -6.43 32.72 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.464 1.103 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.605 ' CD1' ' HB ' ' A' ' 33' ' ' ILE . 21.1 m-85 -119.85 166.27 13.51 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 0.781 . . . . 0.0 110.96 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . 0.447 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 10.0 tttm -133.28 110.74 10.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.362 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 26.9 t -108.96 121.89 46.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 108.251 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -109.48 131.81 54.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.555 HG23 ' CD2' ' A' ' 29' ' ' TYR . 9.7 pt -130.72 157.9 43.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 0.0 109.256 -179.921 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mp -109.94 130.95 55.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 109.243 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 100.78 133.81 8.28 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.436 1.085 . . . . 0.0 110.976 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -121.62 75.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.494 0.761 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.47 167.24 14.13 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.547 1.154 . . . . 0.0 108.281 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.05 119.48 36.01 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -111.68 122.29 47.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.9 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 1.9 t -122.63 103.2 8.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 110.444 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.505 ' C ' ' H ' ' A' ' 10' ' ' GLY . 75.2 t -132.29 142.35 42.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 109.264 -179.903 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . 0.503 ' HD3' ' CG1' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.505 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 127.77 -3.85 6.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.551 1.157 . . . . 0.0 110.939 179.901 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 24' ' ' PHE . 14.2 ptt180 -98.55 119.87 38.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 0.74 . . . . 0.0 110.358 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.9 m -89.74 135.04 33.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.142 . . . . 0.0 110.386 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.636 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -144.14 138.44 28.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.262 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 2.7 mp -122.16 176.91 5.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -110.53 112.67 24.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.304 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.44 ' HA ' ' HD3' ' A' ' 17' ' ' DPR . 7.4 m -105.95 96.6 6.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.258 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.44 ' HD3' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.39 16.97 2.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.606 1.191 . . . . 0.0 109.285 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 32.9 m -114.11 175.1 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -116.2 125.45 52.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -113.72 97.08 6.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 109.221 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.636 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 25.8 m95 -110.7 120.88 43.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 108.071 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 5.9 p80 -120.25 125.2 47.53 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.6 1.188 . . . . 0.0 109.56 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.56 ' CD2' ' HB3' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -123.84 114.25 19.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.08 . . . . 0.0 111.002 179.934 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 98.3 t -126.55 104.25 12.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.538 1.149 . . . . 0.0 109.399 179.881 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp -126.4 70.7 1.25 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 0.0 109.246 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.35 -13.34 45.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.536 ' CZ ' HD11 ' B' ' 33' ' ' ILE . 6.1 m-85 -90.72 95.88 10.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 0.0 110.999 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -106.01 111.63 24.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.2 m -119.88 84.04 2.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 108.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -109.95 135.31 51.0 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.455 1.097 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.525 HD11 ' CZ ' ' B' ' 29' ' ' TYR . 1.5 pt -129.23 139.97 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.508 ' N ' ' CD1' ' A' ' 34' ' ' LEU . 0.0 OUTLIER -115.94 56.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.279 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 1.6 ptt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 102.11 169.09 27.11 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.465 1.103 . . . . 0.0 110.925 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 19.4 tt0 -118.28 103.53 9.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 0.71 . . . . 0.0 110.226 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -118.45 166.69 12.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -110.18 143.87 39.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.355 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 4.7 t80 -116.42 106.62 13.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.2 m -116.73 93.33 4.16 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.449 1.093 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -105.52 102.77 14.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -132.35 11.22 5.28 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.469 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -104.7 112.34 25.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 0.745 . . . . 0.0 110.277 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' THR . . . . . 0.42 ' O ' ' CE1' ' B' ' 23' ' ' HIS . 8.2 m -104.79 107.52 18.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.0 145.93 49.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -123.64 158.19 32.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 82.3 m-20 -116.47 87.0 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.435 ' O ' HG13 ' B' ' 19' ' ' VAL . 10.1 t -118.95 138.78 52.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.599 ' O ' ' CB ' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . 0.599 ' CB ' ' O ' ' B' ' 17' ' ' DPR . . . 91.54 17.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . 0.435 HG13 ' O ' ' B' ' 16' ' ' THR . 2.1 p -111.53 159.69 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.1 111.14 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.084 . . . . 0.0 110.348 179.933 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.4 tttt -113.64 104.65 12.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 17.8 m95 -111.74 113.72 26.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.08 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.42 ' CE1' ' O ' ' B' ' 12' ' ' THR . 8.6 p-80 -116.28 131.31 56.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.469 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 15.4 m-85 -120.6 120.59 36.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 28.9 m -120.02 110.12 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.272 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 29.7 tp -124.55 70.21 1.11 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.79 -8.45 55.71 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.917 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.525 ' CZ ' HD11 ' A' ' 33' ' ' ILE . 4.4 m-85 -85.44 119.6 25.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 0.791 . . . . 0.0 110.968 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.72 106.83 14.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 12.1 m -117.55 107.66 14.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 108.279 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -116.37 131.91 56.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.536 HD11 ' CZ ' ' A' ' 29' ' ' TYR . 20.9 pt -134.74 134.49 53.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.8 tp -113.6 120.43 40.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.261 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.403 ' O ' ' CG ' ' A' ' 1' ' ' ARG . 25.5 ptt-85 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -74.57 -158.6 6.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -116.26 73.72 0.87 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.517 0.775 . . . . 0.0 110.267 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 47.3 m -150.03 42.57 0.86 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 108.33 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.0 mttt -141.0 109.03 5.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -143.06 90.3 2.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.3 m -107.08 98.22 7.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 7.1 t -122.65 125.13 72.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 105.33 -2.3 40.13 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.541 1.151 . . . . 0.0 110.925 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.552 ' HD3' ' CD2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -80.31 117.38 21.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 0.809 . . . . 0.0 110.367 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p -70.1 110.49 5.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.327 -179.867 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.578 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -134.19 143.03 47.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.8 137.9 52.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -96.18 135.21 38.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.175 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.2 m -126.76 73.3 1.39 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.135 . . . . 0.0 110.376 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -105.62 -7.29 18.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.1 t -101.8 137.41 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.3 pt20 -125.9 121.95 34.65 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 1.3 pttt -109.77 123.09 48.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.578 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 7.1 m95 -113.31 135.43 53.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.608 1.193 . . . . 0.0 107.993 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -128.07 115.92 19.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.527 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.552 ' CD2' ' HD3' ' A' ' 11' ' ' ARG . 10.9 m-85 -97.68 114.75 26.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.628 1.205 . . . . 0.0 110.965 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 23.6 m -113.41 114.19 46.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 8.7 mp -132.31 69.85 1.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -93.79 -11.12 58.24 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.531 1.144 . . . . 0.0 111.005 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.528 ' CZ ' HD11 ' B' ' 33' ' ' ILE . 4.6 m-85 -82.58 119.55 24.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 110.946 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -119.24 105.34 11.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.6 124.5 47.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -121.92 133.72 54.85 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.419 1.075 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.574 HD11 ' CE2' ' B' ' 29' ' ' TYR . 4.7 pt -124.81 144.47 34.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.75 118.68 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 80.42 131.27 0.99 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -112.85 144.25 42.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 0.764 . . . . 0.0 110.389 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m -119.64 63.93 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 0.0 108.273 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -121.63 113.58 19.95 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -123.5 147.84 46.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -179.897 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 6.0 t -124.98 107.79 11.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.437 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . 0.482 ' C ' ' H ' ' B' ' 10' ' ' GLY . 1.7 p -131.68 135.24 59.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.11 . . . . 0.0 109.275 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . 0.482 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 123.04 -2.35 9.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.558 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.1 OUTLIER -99.03 116.77 32.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 0.0 110.27 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -84.18 114.56 21.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.379 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.49 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -128.33 150.03 50.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . 0.487 ' N ' ' CD1' ' B' ' 14' ' ' LEU . 0.0 OUTLIER -143.85 173.87 11.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.244 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -107.91 138.3 44.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 1.2 m -131.67 98.67 4.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.398 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -123.31 9.91 9.21 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 5.0 m -119.26 152.6 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.13 148.61 24.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 110.242 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -135.05 128.36 32.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.558 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 9.0 m95 -123.46 122.24 37.74 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 2.9 t-160 -114.94 101.66 9.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.169 . . . . 0.0 109.587 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 33.1 m-85 -85.76 130.35 34.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -134.67 121.88 36.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tp -146.33 81.34 1.58 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.208 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.55 -3.15 58.56 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.487 1.117 . . . . 0.0 111.092 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.574 ' CE2' HD11 ' A' ' 33' ' ' ILE . 5.7 m-85 -103.32 112.73 25.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 0.753 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.86 122.82 40.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.4 t -111.41 134.71 52.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.088 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -118.67 122.46 42.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.528 HD11 ' CZ ' ' A' ' 29' ' ' TYR . 14.6 pt -131.03 126.94 60.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 109.267 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -123.28 139.33 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.477 1.11 . . . . 0.0 109.396 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.6 mpt_? . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -120.42 -119.11 2.69 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -120.91 73.4 1.02 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 0.75 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.3 p -128.32 159.65 34.63 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -108.21 133.43 52.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -109.05 114.53 28.35 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.543 1.152 . . . . 0.0 111.035 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 6.6 t -100.76 116.4 32.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 110.415 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.504 ' C ' ' H ' ' A' ' 10' ' ' GLY . 10.8 p -132.89 122.62 46.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . 0.504 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 135.55 -9.17 4.32 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.414 1.071 . . . . 0.0 110.982 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.507 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 1.6 ptp180 -86.36 92.91 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 0.757 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 27.3 p -63.85 136.28 57.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.543 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -150.7 140.7 22.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 3.2 tt -123.59 153.76 40.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.326 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 9.1 m120 -130.41 104.13 7.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -119.53 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.387 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -160.65 27.55 0.15 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -116.67 167.06 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -124.23 120.45 32.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.4 mtpp -117.87 121.82 41.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.566 1.166 . . . . 0.0 109.313 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.543 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 12.9 m95 -128.64 130.99 48.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 108.054 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.43 123.59 36.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.581 1.175 . . . . 0.0 109.592 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.403 ' CZ ' ' HE3' ' A' ' 22' ' ' TRP . 48.7 m-85 -112.55 115.67 29.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.587 1.18 . . . . 0.0 110.983 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 1.1 p -124.71 125.45 69.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.2 tt -150.6 89.34 1.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -104.69 -3.99 42.92 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.469 1.106 . . . . 0.0 111.049 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.568 ' CE2' HG22 ' B' ' 33' ' ' ILE . 1.6 t80 -89.37 117.26 28.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 0.762 . . . . 0.0 110.942 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -120.72 110.07 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.257 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 37.4 t -121.83 95.17 4.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.485 1.116 . . . . 0.0 108.269 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -108.38 141.44 40.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.564 HG22 ' CE1' ' B' ' 29' ' ' TYR . 29.0 mt -128.81 151.63 35.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.57 1.168 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.95 78.84 1.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.147 . . . . 0.0 109.299 179.998 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 81.07 145.45 4.49 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.507 1.129 . . . . 0.0 110.966 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -115.98 115.93 27.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 0.798 . . . . 0.0 110.329 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -115.7 75.64 0.96 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 108.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 tttm -110.49 95.29 5.47 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.325 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -113.64 145.79 40.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.2 p -123.26 101.65 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.384 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . 0.434 ' C ' ' H ' ' B' ' 10' ' ' GLY . 1.8 p -127.14 131.4 70.76 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.564 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . 0.434 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 107.86 3.89 34.12 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.569 1.168 . . . . 0.0 111.009 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.417 ' CD ' ' CZ ' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -103.13 107.41 18.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 0.0 110.294 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' THR . . . . . 0.423 ' O ' ' HA ' ' B' ' 22' ' ' TRP . 40.6 p -52.65 116.21 2.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 110.39 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.58 111.12 23.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 1.153 . . . . 0.0 109.214 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -117.42 167.12 11.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.11 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -114.39 135.65 53.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.24 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.503 ' C ' ' H ' ' B' ' 18' ' ' ALA . 1.8 m -125.5 101.44 6.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.459 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.514 ' O ' ' CB ' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' B' ' 17' ' ' DPR . . . 162.3 -27.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 5.0 p -70.83 154.03 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -108.88 120.4 42.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.01 139.79 45.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.448 ' CD1' ' N ' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -129.81 152.98 48.7 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.47 ' NE2' ' CB ' ' B' ' 32' ' ' GLU . 0.1 OUTLIER -119.92 136.19 54.61 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.604 1.19 . . . . 0.0 109.59 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.417 ' CZ ' ' CD ' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -117.66 110.61 18.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.402 1.064 . . . . 0.0 111.028 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 23.3 m -125.55 89.24 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.345 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.23 89.09 3.02 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.337 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -102.17 -3.88 50.95 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.535 1.147 . . . . 0.0 111.024 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.564 ' CE1' HG22 ' A' ' 33' ' ' ILE . 4.8 m-85 -87.61 107.82 18.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 0.801 . . . . 0.0 111.004 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 9.6 pttp -118.35 87.04 2.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 72.6 m -109.19 118.34 36.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.295 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . 0.47 ' CB ' ' NE2' ' B' ' 23' ' ' HIS . 6.0 pt-20 -108.77 133.42 52.86 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.427 1.079 . . . . 0.0 110.294 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.568 HG22 ' CE2' ' A' ' 29' ' ' TYR . 1.1 mm -118.17 139.07 46.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 tt -128.36 90.55 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 32.1 mtp180 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 89.92 -163.31 30.58 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.428 1.08 . . . . 0.0 111.061 -179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.559 ' O ' ' HG3' ' A' ' 3' ' ' GLU . 1.2 pt-20 -118.17 123.03 44.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 0.775 . . . . 0.0 110.256 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 14' ' ' LEU . 82.2 m -121.94 62.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 108.252 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.23 112.65 21.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -114.54 153.65 29.68 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.559 1.162 . . . . 0.0 110.937 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 8.9 t -115.69 130.22 56.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.341 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 72.9 t -125.35 74.9 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.247 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -105.07 -6.34 39.72 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.552 1.157 . . . . 0.0 111.049 179.915 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.94 127.93 52.28 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 0.745 . . . . 0.0 110.277 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 44.6 p -119.56 143.01 47.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.584 ' HB1' ' CD2' ' A' ' 22' ' ' TRP . . . -134.74 142.79 46.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.412 ' HA ' ' O ' ' A' ' 4' ' ' CYS . 1.0 OUTLIER -116.19 159.07 22.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 22.6 m120 -115.8 90.65 3.39 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.501 1.126 . . . . 0.0 109.246 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.505 ' O ' HG23 ' A' ' 19' ' ' VAL . 8.8 t -124.07 141.99 51.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.436 179.896 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.644 ' O ' ' HB2' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.644 ' HB2' ' O ' ' A' ' 17' ' ' DPR . . . 91.14 21.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 1.166 . . . . 0.0 109.379 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.505 HG23 ' O ' ' A' ' 16' ' ' THR . 34.3 m -117.26 172.46 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -102.14 113.22 26.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.628 1.205 . . . . 0.0 110.302 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -111.41 98.09 7.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.574 1.171 . . . . 0.0 109.344 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.584 ' CD2' ' HB1' ' A' ' 13' ' ' ALA . 17.9 m95 -107.28 125.78 51.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 107.991 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.449 ' NE2' HG22 ' A' ' 25' ' ' VAL . 80.9 t60 -116.05 116.91 28.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.388 1.055 . . . . 0.0 109.598 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -130.7 117.41 19.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . 0.748 HG13 ' HD2' ' A' ' 27' ' ' DPR . 91.1 t -126.13 122.55 61.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -134.63 76.21 1.62 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . 0.748 ' HD2' HG13 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.69 -9.11 53.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.455 1.097 . . . . 0.0 111.069 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.603 ' CE1' HD13 ' B' ' 33' ' ' ILE . 2.3 t80 -108.78 103.35 12.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 0.795 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.1 pttm -132.96 145.95 51.34 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.7 m -124.13 119.41 29.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 108.278 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.408 ' O ' HD12 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -102.68 113.29 26.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 110.275 -179.97 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.616 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.8 mm -102.06 99.67 8.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 109.415 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.551 ' C ' HD21 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -109.99 53.96 0.68 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 18.3 ptt85 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -82.29 175.61 53.69 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.468 1.105 . . . . 0.0 110.964 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 mt-10 -118.56 86.46 2.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.574 0.808 . . . . 0.0 110.307 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 3.4 t -118.59 95.12 4.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 108.312 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -116.96 116.6 27.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -117.76 145.64 44.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 3.1 m -117.5 101.43 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.448 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . 0.514 ' CG1' ' HD3' ' B' ' 9' ' ' DPR . 54.4 t -122.69 143.17 36.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.352 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . 0.514 ' HD3' ' CG1' ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . 0.474 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 113.97 6.27 20.95 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.623 ' HD3' ' CE3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.07 159.56 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 0.0 110.287 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m -86.43 125.85 33.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.434 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.769 ' HA ' ' HB3' ' B' ' 22' ' ' TRP . . . -119.66 129.81 54.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.28 146.32 46.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 28.3 t30 -111.81 107.41 16.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.261 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.414 ' HA ' ' HD3' ' B' ' 17' ' ' DPR . 23.3 m -103.77 97.96 7.89 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.388 1.055 . . . . 0.0 110.399 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.414 ' HD3' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.07 16.79 3.24 Favored 'General case' 0 C--N 1.328 -0.362 0 O-C-N 124.437 1.086 . . . . 0.0 109.285 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . 0.419 HG11 ' C ' ' B' ' 35' ' ' ALA . 52.8 t -114.41 145.9 19.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.418 ' O ' ' C ' ' B' ' 35' ' ' ALA . 0.5 OUTLIER -113.63 108.5 17.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 4.4 tmtt? -123.62 123.87 41.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.769 ' HB3' ' HA ' ' B' ' 13' ' ' ALA . 40.2 p-90 -135.36 161.77 34.48 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.483 1.114 . . . . 0.0 107.998 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 10.7 p-80 -133.86 111.39 10.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.535 ' CG ' ' HB3' ' B' ' 11' ' ' ARG . 0.8 OUTLIER -93.55 131.26 38.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.993 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 35.6 m -118.59 124.67 73.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.32 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 5.6 tt -127.8 65.28 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.584 1.178 . . . . 0.0 109.341 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . 0.409 ' O ' HD21 ' A' ' 34' ' ' LEU . . . -99.91 -9.79 48.01 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.466 1.103 . . . . 0.0 111.023 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.616 ' CE2' HD13 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -98.87 110.62 23.19 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.564 0.802 . . . . 0.0 111.049 179.907 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 8.5 mttp -112.58 147.38 36.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.274 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 3.1 m -140.87 127.9 20.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 108.235 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -117.87 111.87 19.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.218 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.603 HD13 ' CE1' ' A' ' 29' ' ' TYR . 7.1 mm -117.02 119.03 60.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -114.41 67.92 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . 0.419 ' C ' HG11 ' B' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 89.87 -162.93 30.42 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.556 1.16 . . . . 0.0 111.062 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.414 ' O ' ' CG ' ' A' ' 3' ' ' GLU . 5.0 pt-20 -117.5 67.94 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 0.741 . . . . 0.0 110.379 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 27.8 p -143.96 170.3 16.17 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.414 1.071 . . . . 0.0 108.307 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 ttpp -100.17 122.56 43.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -116.1 136.7 52.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 111.024 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 37.8 m -128.42 111.37 13.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.577 1.173 . . . . 0.0 110.35 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 72.8 t -123.38 117.72 52.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -144.35 15.89 2.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.448 1.093 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.66 107.31 14.53 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 110.341 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 45.9 m -87.41 131.11 34.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.4 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.499 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -132.97 133.17 42.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.233 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -125.78 176.23 7.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.393 179.875 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 25.4 t30 -108.67 116.91 32.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.077 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 14.5 m -109.82 102.0 10.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.305 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.17 16.86 2.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 109.3 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 7.6 m -123.55 152.54 28.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.213 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -91.83 139.95 30.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.55 111.54 14.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.499 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 12.8 m95 -113.91 130.64 56.48 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.3 t-160 -123.88 119.59 30.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.621 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 -110.04 117.51 33.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.092 . . . . 0.0 111.022 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.4 t -127.52 112.29 27.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 14.8 mt -140.52 85.26 1.99 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -100.01 -2.34 56.01 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.522 ' CG ' HG23 ' B' ' 33' ' ' ILE . 3.3 m-85 -99.91 110.53 22.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 110.99 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.05 115.39 23.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.274 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 69.4 m -113.01 92.45 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 108.275 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -94.45 131.84 39.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.562 HG23 ' CD2' ' B' ' 29' ' ' TYR . 17.0 pt -128.51 141.06 47.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.92 80.43 1.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.259 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 46.4 ttt85 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 87.42 -121.12 5.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.558 1.161 . . . . 0.0 110.973 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -118.71 97.51 5.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 0.785 . . . . 0.0 110.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -119.89 143.74 47.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 108.305 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -118.43 123.17 44.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.265 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -104.05 143.81 32.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 110.964 -179.909 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.9 m -120.01 94.43 4.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.466 1.104 . . . . 0.0 110.344 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . 0.436 ' O ' ' NE ' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -128.96 135.44 62.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . 0.406 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 106.05 4.77 38.57 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.61 1.194 . . . . 0.0 110.96 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.603 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -104.46 128.77 52.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 46.0 m -85.14 109.64 18.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.443 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.551 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -117.87 123.46 45.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.235 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -128.2 162.32 27.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.5 m-80 -103.05 114.02 27.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 18.4 m -109.67 96.85 6.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.39 1.056 . . . . 0.0 110.371 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -135.9 15.59 3.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.594 1.184 . . . . 0.0 109.277 -179.902 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 16.4 m -116.9 152.65 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -97.77 129.97 44.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . 0.405 ' O ' ' HA ' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -116.68 112.91 21.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.603 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 6.2 m95 -122.15 114.61 21.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.583 1.177 . . . . 0.0 108.086 179.925 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 44.3 m-70 -111.24 131.08 55.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.616 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.42 ' CE1' HD12 ' B' ' 33' ' ' ILE . 57.2 m-85 -117.05 123.93 48.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.94 121.58 52.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -143.58 70.02 1.3 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.65 -6.89 72.48 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.562 ' CD2' HG23 ' A' ' 33' ' ' ILE . 5.7 m-85 -99.45 109.85 22.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.582 0.813 . . . . 0.0 111.063 179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.0 pttt -123.54 114.89 20.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 46.5 t -114.92 138.61 50.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 0.0 108.293 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -123.47 122.85 39.28 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.522 HG23 ' CG ' ' A' ' 29' ' ' TYR . 18.2 pt -133.22 123.91 48.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 pp -137.2 119.78 16.02 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.939 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.5 mpt_? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -122.72 93.5 0.49 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -120.37 75.88 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 0.755 . . . . 0.0 110.297 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -129.44 168.59 16.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.51 125.06 52.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 89.2 m-85 -114.25 112.9 23.86 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 16.2 m -118.15 65.88 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.374 1.047 . . . . 0.0 110.475 179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.406 ' HB ' ' HD3' ' A' ' 9' ' ' DPR . 30.7 m -121.48 156.35 25.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.575 1.172 . . . . 0.0 109.255 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . 0.406 ' HD3' ' HB ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 95.92 6.82 59.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.542 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -108.29 139.62 42.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.598 0.822 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 73.6 p -107.31 109.54 21.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.33 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.612 ' HB3' ' CD1' ' A' ' 22' ' ' TRP . . . -122.2 129.94 52.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -124.99 158.62 33.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -116.01 110.14 18.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.221 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 1.3 m -111.31 106.72 15.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.459 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -139.73 18.76 2.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 4.6 p -109.15 151.2 11.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.402 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -110.98 125.05 53.31 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.436 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -120.6 114.22 21.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.235 -179.936 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.612 ' CD1' ' HB3' ' A' ' 13' ' ' ALA . 7.9 m95 -120.83 120.29 35.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 107.984 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.7 m170 -117.07 128.49 55.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.654 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 31.4 m-85 -115.31 96.9 5.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.967 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 93.8 t -115.79 100.72 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -136.71 96.01 3.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.366 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -99.84 1.48 56.68 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.51 1.131 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.524 ' CZ ' HD11 ' B' ' 33' ' ' ILE . 4.6 m-85 -90.87 113.55 25.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 110.96 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 29.3 mttt -121.78 97.47 5.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . 0.418 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 12.2 m -119.36 92.69 3.86 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.554 1.159 . . . . 0.0 108.28 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.01 132.25 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.589 HD12 ' CE2' ' B' ' 29' ' ' TYR . 4.6 pt -121.38 141.95 39.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -119.58 98.91 6.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.964 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 55.67 -144.64 33.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -118.54 118.13 30.87 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.43 0.724 . . . . 0.0 110.302 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 1.4 m -122.86 171.17 9.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 108.284 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.7 144.96 43.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.236 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 13.4 m-85 -122.16 135.49 54.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.953 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 17.1 m -113.52 84.38 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.411 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 3.9 p -117.75 129.12 74.66 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 99.94 6.41 54.14 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.483 1.114 . . . . 0.0 110.944 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CE1' ' B' ' 24' ' ' PHE . 8.7 mmp_? -102.8 143.48 32.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 0.807 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.5 m -90.01 86.55 6.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.371 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.75 140.64 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.0 pp -126.49 165.34 19.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 109.306 179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -97.62 113.33 25.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.426 ' HA ' ' HD3' ' B' ' 17' ' ' DPR . 17.7 m -107.04 93.41 4.54 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.575 1.172 . . . . 0.0 110.374 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.426 ' HD3' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.86 16.63 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.276 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 30.4 m -117.52 162.66 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.341 179.982 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.02 122.44 47.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.59 122.22 46.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.241 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.411 ' HB3' ' CE1' ' B' ' 24' ' ' PHE . 11.5 m0 -107.95 113.12 26.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.1 t-80 -108.91 125.15 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.595 1.185 . . . . 0.0 109.654 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.543 ' CE1' ' HG3' ' B' ' 11' ' ' ARG . 8.2 m-30 -111.11 127.49 55.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . 0.514 ' O ' ' CG1' ' B' ' 25' ' ' VAL . 2.9 p -126.76 107.33 16.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.49 87.31 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.49 -3.68 35.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.464 1.103 . . . . 0.0 110.96 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.589 ' CE2' HD12 ' A' ' 33' ' ' ILE . 3.9 m-85 -90.57 126.97 36.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 0.764 . . . . 0.0 111.098 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -118.15 104.85 11.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.224 -179.876 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . 0.418 ' HA ' ' HA ' ' A' ' 31' ' ' CYS . 42.4 t -113.58 103.85 11.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 108.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -116.14 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.524 HD11 ' CZ ' ' A' ' 29' ' ' TYR . 10.4 pt -126.59 160.36 34.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 179.929 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 pp -112.12 131.52 55.4 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.218 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -41.29 -88.15 0.01 OUTLIER Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.417 1.073 . . . . 0.0 111.006 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 pm0 -121.52 109.66 15.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 0.748 . . . . 0.0 110.282 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -126.41 172.65 9.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.911 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 51.4 mtpt -111.11 124.86 53.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -113.76 106.94 15.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.422 1.076 . . . . 0.0 110.922 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 58.7 p -122.72 86.13 2.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 110.369 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 67.3 t -105.21 102.09 13.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 0.0 109.382 179.92 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -128.03 9.53 6.69 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.602 1.189 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.463 ' HG3' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -102.12 101.79 12.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 0.759 . . . . 0.0 110.311 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.9 p -103.98 100.61 10.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.399 1.062 . . . . 0.0 110.484 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.485 ' CB ' ' HA ' ' A' ' 22' ' ' TRP . . . -117.55 144.97 44.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.224 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -126.4 178.75 5.66 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 94.5 m-20 -112.68 120.16 40.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.421 ' O ' HG21 ' A' ' 16' ' ' THR . 3.1 t -121.3 110.11 15.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' DPR . . . . . 0.418 ' HD3' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.36 15.34 3.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 33.0 m -121.78 167.19 15.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -110.81 129.98 55.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 110.346 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LYS . . . . . 0.48 ' CG ' HD11 ' A' ' 34' ' ' LEU . 31.6 mtpt -117.81 119.95 36.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.364 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.485 ' HA ' ' CB ' ' A' ' 13' ' ' ALA . 16.2 m95 -106.37 124.95 50.38 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.923 -1.14 . . . . 0.0 107.923 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 m-70 -113.34 136.38 52.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' PHE . . . . . 0.463 ' CE2' ' HG3' ' A' ' 11' ' ' ARG . 61.4 m-85 -128.05 119.89 26.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 84.6 t -123.69 108.88 21.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.77 72.41 1.21 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.69 -7.03 42.87 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' TYR . . . . . 0.609 ' CE2' HD11 ' B' ' 33' ' ' ILE . 4.1 m-85 -99.88 104.24 15.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 0.739 . . . . 0.0 111.041 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -110.56 115.23 29.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 99.5 m -109.97 117.72 34.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 108.298 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . 0.476 ' O ' ' HG3' ' A' ' 32' ' ' GLU . 9.9 pt-20 -114.0 125.66 54.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.204 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.559 HD11 ' CE2' ' B' ' 29' ' ' TYR . 36.1 pt -128.43 130.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.48 HD11 ' CG ' ' A' ' 21' ' ' LYS . 12.3 tp -114.25 111.4 21.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.364 179.917 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.217 -179.882 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -155.74 -97.38 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.127 . . . . 0.0 111.017 179.882 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -118.83 87.72 2.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.31 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -118.81 137.47 53.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.345 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 28.6 pttt -115.75 136.21 53.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.371 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -117.32 116.93 28.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.968 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 13.7 m -116.64 105.13 12.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' VAL . . . . . 0.424 HG13 ' CZ3' ' B' ' 22' ' ' TRP . 12.9 p -106.41 99.29 8.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -132.89 2.96 4.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.55 1.156 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' ARG . . . . . 0.669 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 15.9 ttm180 -101.86 118.06 36.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 0.777 . . . . 0.0 110.375 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.9 t -100.84 122.32 43.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . 0.59 ' HB3' ' CD1' ' B' ' 22' ' ' TRP . . . -128.83 146.71 50.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.919 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.42 166.67 13.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 53.2 t-20 -116.81 112.47 21.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.35 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' THR . . . . . 0.441 ' HA ' ' HD3' ' B' ' 17' ' ' DPR . 3.7 m -106.84 96.91 6.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.378 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' DPR . . . . . 0.441 ' HD3' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -135.09 14.64 3.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.384 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . 0.402 HG11 ' N ' ' B' ' 20' ' ' GLN . 76.7 t -112.43 145.35 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' GLN . . . . . 0.402 ' N ' HG11 ' B' ' 19' ' ' VAL . 25.1 mm-40 -106.68 121.38 44.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.78 116.92 26.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.221 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' TRP . . . . . 0.59 ' CD1' ' HB3' ' B' ' 13' ' ' ALA . 10.2 m0 -110.75 121.61 45.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 108.002 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 41.4 m-70 -111.89 145.23 39.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 109.56 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' PHE . . . . . 0.669 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -137.89 113.91 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' VAL . . . . . 0.697 HG11 ' O ' ' B' ' 25' ' ' VAL . 8.2 p -122.05 113.12 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -124.8 74.54 1.35 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' DPR . . . . . 0.55 ' HD2' HG23 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.03 -9.97 33.21 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.543 1.152 . . . . 0.0 110.964 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' TYR . . . . . 0.559 ' CE2' HD11 ' A' ' 33' ' ' ILE . 3.7 m-85 -107.11 99.9 9.42 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 0.732 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 1.2 ptmt -115.03 131.04 57.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 38.6 m -110.49 133.37 53.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.348 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -110.74 112.67 24.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 110.268 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' ILE . . . . . 0.609 HD11 ' CE2' ' A' ' 29' ' ' TYR . 13.4 pt -134.43 132.67 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . 0.468 ' N ' HD11 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.93 157.9 26.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 179.998 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.618 0.247 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.607 HG23 ' O ' ' A' ' 7' ' ' THR . 8.1 t -112.5 102.7 10.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.365 1.041 . . . . 0.0 110.331 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.576 ' O ' HG13 ' A' ' 8' ' ' VAL . 12.4 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.261 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.479 ' HB3' ' CZ3' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -107.79 110.51 22.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 0.72 . . . . 0.0 110.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.499 ' O ' HG23 ' A' ' 12' ' ' THR . 8.8 t -98.4 109.4 22.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.343 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.01 138.62 51.45 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.591 1.182 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.13 148.67 47.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 49.0 t30 -97.03 113.83 25.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 18.9 m . . . . . 0 C--N 1.324 -0.538 0 O-C-N 124.499 1.124 . . . . 0.0 110.505 179.917 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.205 0 N-CA-C 109.228 -0.656 . . . . 0.0 109.228 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 93.8 t -117.74 132.56 67.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -96.58 117.09 30.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.72 125.13 50.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.503 ' HB2' HD11 ' A' ' 33' ' ' ILE . 5.8 m95 -112.53 125.5 54.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 108.009 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.0 t60 -118.36 140.17 50.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.421 1.075 . . . . 0.0 109.551 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.411 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 51.4 m-85 -126.71 120.06 28.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.519 HG13 ' O ' ' A' ' 25' ' ' VAL . 5.7 p -126.21 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.158 . . . . 0.0 109.259 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.054 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.553 ' CE2' HD13 ' B' ' 33' ' ' ILE . 3.6 m-85 -98.83 94.54 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 0.783 . . . . 0.0 110.97 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.411 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -114.03 102.98 10.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.256 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 20.3 t -105.82 130.08 53.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.586 1.179 . . . . 0.0 108.282 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.17 131.62 53.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.539 HD12 ' CZ ' ' B' ' 29' ' ' TYR . 25.2 pt -125.26 141.57 44.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.306 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -116.58 104.08 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.235 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.354 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.857 ' HB3' HD12 ' B' ' 14' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.54 159.15 24.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.923 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.7 p -120.82 123.87 43.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.631 1.207 . . . . 0.0 110.38 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 8' ' ' VAL . . . . . 0.531 ' O ' HG23 ' B' ' 8' ' ' VAL . 34.4 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 109.306 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.605 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -120.95 141.18 50.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 0.0 110.332 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.2 m -106.82 119.82 40.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.63 125.14 50.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.408 1.067 . . . . 0.0 109.314 -179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 14' ' ' LEU . . . . . 0.857 HD12 ' HB3' ' B' ' 5' ' ' LYS . 7.3 tt -121.79 152.85 39.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -100.63 114.65 28.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.623 1.202 . . . . 0.0 109.329 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.762 ' O ' HG12 ' B' ' 19' ' ' VAL . 3.1 m . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.364 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.762 HG12 ' O ' ' B' ' 16' ' ' THR . 5.5 p -114.36 158.75 14.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.329 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -110.92 122.65 48.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.627 1.205 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -114.32 127.91 56.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.396 1.06 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.605 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 2.9 m95 -117.15 114.48 23.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 0.0 108.023 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -102.2 123.7 46.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.555 1.159 . . . . 0.0 109.578 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.586 ' CZ ' ' HD2' ' B' ' 11' ' ' ARG . 0.2 OUTLIER -115.82 119.16 35.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.413 1.071 . . . . 0.0 111.019 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 90.6 t -130.83 111.49 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.273 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.539 ' CZ ' HD12 ' A' ' 33' ' ' ILE . 4.1 m-30 -101.97 111.36 23.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 0.0 110.93 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 21.2 mttp -115.58 116.5 28.24 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.576 1.173 . . . . 0.0 109.337 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 31' ' ' CYS . . . . . 0.47 ' HB2' ' CB ' ' B' ' 24' ' ' PHE . 59.8 m -106.6 134.1 50.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 108.252 -179.9 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 46.3 mt-10 -118.34 119.0 33.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.553 HD13 ' CE2' ' A' ' 29' ' ' TYR . 39.0 mt -115.86 134.84 57.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 pp -124.26 101.84 7.39 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.968 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 94.8 m-85 . . . . . 0 N--CA 1.454 -0.256 0 CA-C-O 120.53 0.205 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.428 ' HA ' ' O ' ' A' ' 11' ' ' ARG . 10.2 t -111.56 120.53 42.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.48 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 51.9 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.59 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.8 OUTLIER -89.57 117.65 28.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 110.236 -179.935 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 50.2 p -83.8 113.51 20.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.39 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.546 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -133.43 142.19 48.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -143.48 166.01 25.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 23.5 t30 -99.58 115.18 28.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.433 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.747 ' O ' HG22 ' A' ' 19' ' ' VAL . 2.9 m . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.886 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.747 HG22 ' O ' ' A' ' 16' ' ' THR . 34.7 m -118.4 171.5 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.47 132.43 55.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.775 ' HE3' HD11 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -124.09 104.39 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.177 . . . . 0.0 109.342 179.941 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.59 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 8.7 m95 -112.61 117.46 32.35 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -108.58 129.92 55.31 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.441 1.088 . . . . 0.0 109.727 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.423 ' HB2' ' O ' ' A' ' 31' ' ' CYS . 58.7 m-85 -121.11 88.45 2.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 110.952 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.614 ' O ' HG23 ' A' ' 25' ' ' VAL . 33.6 m -116.65 79.25 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.779 ' CE2' HD13 ' B' ' 33' ' ' ILE . 4.3 m-85 -85.09 100.38 11.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.404 0.708 . . . . 0.0 110.972 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.83 90.29 3.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.448 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 56.1 m -110.39 125.25 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.363 1.039 . . . . 0.0 108.368 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -110.76 107.18 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 4.8 mm -104.33 119.15 52.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.775 HD11 ' HE3' ' A' ' 21' ' ' LYS . 3.2 mm? -117.78 67.22 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.381 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 109.305 -179.95 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 87.6 m-85 -114.95 123.11 48.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 111.047 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 2.7 m -119.03 83.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 110.411 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 13.0 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.967 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.608 ' HD2' ' CD2' ' B' ' 24' ' ' PHE . 35.2 ttt180 -95.08 129.72 42.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.397 0.704 . . . . 0.0 110.379 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.3 m -96.35 104.33 16.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.502 ' CB ' ' CG ' ' B' ' 22' ' ' TRP . . . -123.01 138.88 54.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 mp -124.16 174.3 7.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.5 p-10 -112.04 116.54 30.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.547 ' O ' HG22 ' B' ' 19' ' ' VAL . 74.1 p . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.368 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.547 HG22 ' O ' ' B' ' 16' ' ' THR . 19.5 m -118.58 163.58 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pt20 -110.25 131.8 54.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.343 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.555 ' HG3' ' O ' ' B' ' 21' ' ' LYS . 0.0 OUTLIER -123.87 118.61 27.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.502 ' CG ' ' CB ' ' B' ' 13' ' ' ALA . 12.3 m95 -116.96 118.92 33.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.079 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -112.17 137.38 50.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.655 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.608 ' CD2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -131.11 113.61 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 -179.897 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.715 HG23 ' HG3' ' B' ' 30' ' ' LYS . 8.9 p -121.41 122.51 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.416 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -96.08 95.79 8.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.533 0.784 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 30' ' ' LYS . . . . . 0.715 ' HG3' HG23 ' B' ' 25' ' ' VAL . 0.4 OUTLIER -111.81 116.43 30.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 31' ' ' CYS . . . . . 0.455 ' O ' ' NH2' ' B' ' 11' ' ' ARG . 8.6 t -124.23 112.48 17.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.411 1.069 . . . . 0.0 108.322 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -111.02 127.99 55.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 1.138 . . . . 0.0 110.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.779 HD13 ' CE2' ' A' ' 29' ' ' TYR . 59.1 mt -133.76 111.39 15.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.639 ' C ' HD22 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.64 143.32 46.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.972 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.451 0.167 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 86.1 m -114.57 125.11 53.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.2 t . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.237 -179.952 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.546 ' NE ' ' CE2' ' A' ' 24' ' ' PHE . 9.2 ttm180 -112.08 124.77 53.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 0.747 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -103.46 131.71 50.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.615 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -138.92 163.57 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 pp -141.99 165.57 27.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 0.0 109.297 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.18 132.57 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.363 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.536 ' O ' HG22 ' A' ' 19' ' ' VAL . 4.2 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.572 1.17 . . . . 0.0 110.392 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.536 HG22 ' O ' ' A' ' 16' ' ' THR . 28.2 m -100.62 153.59 4.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 71.7 mt-30 -118.4 143.67 46.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.231 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.39 131.94 45.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.615 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 22.1 m95 -124.63 125.09 43.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 107.96 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 21.2 t60 -112.23 129.84 56.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.081 . . . . 0.0 109.54 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CE2' ' NE ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -117.42 128.53 55.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 44.6 t -127.18 110.67 23.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 110.925 -0.87 . . . . 0.0 110.925 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -85.91 128.82 34.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 0.764 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -111.14 104.68 13.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 24' ' ' PHE . 1.6 m -111.41 107.24 16.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.06 . . . . 0.0 108.29 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.86 131.46 56.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 110.357 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' HB3' ' B' ' 29' ' ' TYR . 3.7 pt -121.1 158.25 23.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.257 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -116.76 99.82 7.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.218 -179.902 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.113 . . . . 0.0 109.219 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.814 ' CB ' ' HA ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 6' ' ' PHE . . . . . 0.474 ' N ' ' HD3' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -160.6 175.91 12.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.197 . . . . 0.0 110.987 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 7' ' ' THR . . . . . 0.404 HG23 ' C ' ' B' ' 11' ' ' ARG . 23.2 m -123.66 133.54 53.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 110.402 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 8' ' ' VAL . . . . . 0.451 ' O ' ' HG2' ' B' ' 11' ' ' ARG . 41.4 t . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.566 1.167 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.933 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.656 ' HB2' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -97.25 123.6 41.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 0.735 . . . . 0.0 110.308 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 54.8 m -75.13 112.75 11.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.435 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.489 ' O ' ' HB3' ' B' ' 5' ' ' LYS . . . -116.86 126.21 52.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 14' ' ' LEU . . . . . 0.814 ' HA ' ' CB ' ' B' ' 5' ' ' LYS . 8.8 mt -124.94 154.73 40.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.09 . . . . 0.0 109.338 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 -102.92 112.97 26.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.386 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 9.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.469 179.98 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 84.2 t -122.5 138.98 50.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -94.51 118.24 31.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 110.318 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? -107.32 123.52 48.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.597 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 7.3 m95 -115.69 112.22 21.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 107.921 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.433 ' C ' ' CD1' ' B' ' 24' ' ' PHE . 0.4 OUTLIER -115.44 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.093 . . . . 0.0 109.535 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.656 ' CD1' ' HB2' ' B' ' 11' ' ' ARG . 1.3 m-85 -124.69 109.64 13.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.591 ' O ' HG13 ' B' ' 25' ' ' VAL . 11.4 p -119.32 88.21 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.6 1.188 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.053 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.673 ' HB3' HG22 ' A' ' 33' ' ' ILE . 21.1 m-85 -119.85 166.27 13.51 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 0.781 . . . . 0.0 110.96 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 30' ' ' LYS . . . . . 0.477 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 10.0 tttm -133.28 110.74 10.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.362 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 26.9 t -108.96 121.89 46.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 108.251 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -109.48 131.81 54.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 9.7 pt -130.72 157.9 43.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mp -109.94 130.95 55.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 109.243 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 . . . . . 0 N--CA 1.454 -0.242 0 CA-C-O 120.508 0.194 . . . . 0.0 110.9 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.409 HG23 ' O ' ' A' ' 7' ' ' THR . 1.9 t -122.63 103.2 8.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 110.444 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.415 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 75.2 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 109.264 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 N-CA-C 110.939 -0.864 . . . . 0.0 110.939 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 24' ' ' PHE . 14.2 ptt180 -98.55 119.87 38.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 0.74 . . . . 0.0 110.358 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.9 m -89.74 135.04 33.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.142 . . . . 0.0 110.386 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.636 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -144.14 138.44 28.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.262 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 2.7 mp -122.16 176.91 5.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -110.53 112.67 24.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.304 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.834 ' O ' HG22 ' A' ' 19' ' ' VAL . 7.4 m . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.258 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.834 HG22 ' O ' ' A' ' 16' ' ' THR . 32.9 m -114.11 175.1 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -116.2 125.45 52.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.8 OUTLIER -113.72 97.08 6.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 109.221 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.636 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 25.8 m95 -110.7 120.88 43.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 108.071 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 5.9 p80 -120.25 125.2 47.53 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.6 1.188 . . . . 0.0 109.56 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.56 ' CD2' ' HB3' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -123.84 114.25 19.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.08 . . . . 0.0 111.002 179.934 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 98.3 t -126.55 104.25 12.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.538 1.149 . . . . 0.0 109.399 179.881 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 0.0 109.246 -179.913 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.865 ' HA ' HG22 ' B' ' 33' ' ' ILE . 6.1 m-85 -90.72 95.88 10.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 0.0 110.999 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -106.01 111.63 24.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.2 m -119.88 84.04 2.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 108.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -109.95 135.31 51.0 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.455 1.097 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.602 HG21 ' CD2' ' B' ' 29' ' ' TYR . 1.5 pt -129.23 139.97 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.748 ' N ' HD13 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -115.94 56.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.279 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.64 ' HA ' HD12 ' B' ' 14' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 6' ' ' PHE . . . . . 0.408 ' N ' ' HG2' ' B' ' 5' ' ' LYS . 4.7 t80 -116.42 106.62 13.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.2 m -116.73 93.33 4.16 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.449 1.093 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.993 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.469 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -104.7 112.34 25.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 0.745 . . . . 0.0 110.277 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 12' ' ' THR . . . . . 0.552 HG22 ' NE2' ' B' ' 23' ' ' HIS . 8.2 m -104.79 107.52 18.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.0 145.93 49.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 14' ' ' LEU . . . . . 0.64 HD12 ' HA ' ' B' ' 5' ' ' LYS . 1.0 OUTLIER -123.64 158.19 32.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 82.3 m-20 -116.47 87.0 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.523 ' O ' HG12 ' B' ' 19' ' ' VAL . 10.1 t . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.523 HG12 ' O ' ' B' ' 16' ' ' THR . 2.1 p -111.53 159.69 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.411 ' HB3' ' HB3' ' B' ' 35' ' ' ALA . 0.0 OUTLIER -95.1 111.14 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.084 . . . . 0.0 110.348 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.4 tttt -113.64 104.65 12.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 17.8 m95 -111.74 113.72 26.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.08 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.552 ' NE2' HG22 ' B' ' 12' ' ' THR . 8.6 p-80 -116.28 131.31 56.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.469 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 15.4 m-85 -120.6 120.59 36.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.444 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.9 m -120.02 110.12 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 29.7 tp . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.602 ' CD2' HG21 ' A' ' 33' ' ' ILE . 4.4 m-85 -85.44 119.6 25.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 0.791 . . . . 0.0 110.968 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.72 106.83 14.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 12.1 m -117.55 107.66 14.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 108.279 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -116.37 131.91 56.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.865 HG22 ' HA ' ' A' ' 29' ' ' TYR . 20.9 pt -134.74 134.49 53.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.8 tp -113.6 120.43 40.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 35' ' ' ALA . . . . . 0.411 ' HB3' ' HB3' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 . . . . . 0 N--CA 1.452 -0.354 0 CA-C-O 120.461 0.172 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.3 m -107.08 98.22 7.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 7.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.109 0 N-CA-C 110.925 -0.87 . . . . 0.0 110.925 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.553 ' HD3' ' CD2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -80.31 117.38 21.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 0.809 . . . . 0.0 110.367 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p -70.1 110.49 5.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.327 -179.867 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.436 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -134.19 143.03 47.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.8 137.9 52.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -96.18 135.21 38.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.175 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.2 m . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.135 . . . . 0.0 110.376 179.981 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.1 t -101.8 137.41 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.3 pt20 -125.9 121.95 34.65 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 1.3 pttt -109.77 123.09 48.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.444 ' HB2' ' CG1' ' A' ' 33' ' ' ILE . 7.1 m95 -113.31 135.43 53.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.608 1.193 . . . . 0.0 107.993 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -128.07 115.92 19.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.527 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.553 ' CD2' ' HD3' ' A' ' 11' ' ' ARG . 10.9 m-85 -97.68 114.75 26.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.628 1.205 . . . . 0.0 110.965 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.677 ' C ' HD12 ' A' ' 26' ' ' LEU . 23.6 m -113.41 114.19 46.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LEU . . . . . 0.677 HD12 ' C ' ' A' ' 25' ' ' VAL . 8.7 mp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.962 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.523 ' CD2' HG21 ' B' ' 33' ' ' ILE . 4.6 m-85 -82.58 119.55 24.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 110.946 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -119.24 105.34 11.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.6 124.5 47.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -121.92 133.72 54.85 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.419 1.075 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.593 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.7 pt -124.81 144.47 34.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.75 118.68 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -123.5 147.84 46.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -179.897 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 7' ' ' THR . . . . . 0.478 HG23 ' O ' ' B' ' 7' ' ' THR . 6.0 t -124.98 107.79 11.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.437 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 8' ' ' VAL . . . . . 0.404 ' O ' ' HG2' ' B' ' 11' ' ' ARG . 1.7 p . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.11 . . . . 0.0 109.275 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.558 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.1 OUTLIER -99.03 116.77 32.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 0.0 110.27 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 12' ' ' THR . . . . . 0.407 ' H ' HG22 ' B' ' 12' ' ' THR . 0.5 OUTLIER -84.18 114.56 21.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.379 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.449 ' HB1' ' CD1' ' B' ' 22' ' ' TRP . . . -128.33 150.03 50.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 14' ' ' LEU . . . . . 0.552 ' H ' HD13 ' B' ' 14' ' ' LEU . 0.0 OUTLIER -143.85 173.87 11.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.244 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -107.91 138.3 44.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' B' ' 19' ' ' VAL . 1.2 m . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.398 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' B' ' 16' ' ' THR . 5.0 m -119.26 152.6 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.13 148.61 24.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 110.242 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -135.05 128.36 32.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.558 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 9.0 m95 -123.46 122.24 37.74 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 2.9 t-160 -114.94 101.66 9.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.169 . . . . 0.0 109.587 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 33.1 m-85 -85.76 130.35 34.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -134.67 121.88 36.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tp . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.208 -179.964 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.932 0 N-CA-C 111.092 -0.803 . . . . 0.0 111.092 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.593 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.7 m-85 -103.32 112.73 25.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 0.753 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.86 122.82 40.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.4 t -111.41 134.71 52.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.088 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -118.67 122.46 42.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.523 HG21 ' CD2' ' A' ' 29' ' ' TYR . 14.6 pt -131.03 126.94 60.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 109.267 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -123.28 139.33 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.477 1.11 . . . . 0.0 109.396 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.392 0.139 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 6.6 t -100.76 116.4 32.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 110.415 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 10.8 p . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.508 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 1.6 ptp180 -86.36 92.91 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 0.757 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 27.3 p -63.85 136.28 57.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.522 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -150.7 140.7 22.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.645 HD23 ' N ' ' A' ' 15' ' ' ASN . 3.2 tt -123.59 153.76 40.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASN . . . . . 0.645 ' N ' HD23 ' A' ' 14' ' ' LEU . 9.1 m120 -130.41 104.13 7.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.524 ' HB ' HD21 ' A' ' 14' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.387 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.628 HG22 ' O ' ' A' ' 35' ' ' ALA . 0.6 OUTLIER -116.67 167.06 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -124.23 120.45 32.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.4 mtpp -117.87 121.82 41.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.566 1.166 . . . . 0.0 109.313 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.522 ' CD1' ' HB1' ' A' ' 13' ' ' ALA . 12.9 m95 -128.64 130.99 48.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 108.054 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.43 123.59 36.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.581 1.175 . . . . 0.0 109.592 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 48.7 m-85 -112.55 115.67 29.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.587 1.18 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' VAL . . . . . 0.475 HG23 ' HG3' ' A' ' 30' ' ' LYS . 1.1 p -124.71 125.45 69.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.2 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.653 ' CE1' HD12 ' B' ' 33' ' ' ILE . 1.6 t80 -89.37 117.26 28.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 0.762 . . . . 0.0 110.942 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.475 ' HG3' HG23 ' A' ' 25' ' ' VAL . 0.2 OUTLIER -120.72 110.07 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.257 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.413 ' HA ' ' CB ' ' B' ' 31' ' ' CYS . 37.4 t -121.83 95.17 4.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.485 1.116 . . . . 0.0 108.269 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -108.38 141.44 40.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.527 HG21 ' CE1' ' B' ' 29' ' ' TYR . 29.0 mt -128.81 151.63 35.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.57 1.168 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.95 78.84 1.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ALA . . . . . 0.628 ' O ' HG22 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.147 . . . . 0.0 109.299 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 tttm . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -113.64 145.79 40.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.2 p -123.26 101.65 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.384 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 8' ' ' VAL . . . . . 0.443 ' O ' ' HG2' ' B' ' 11' ' ' ARG . 1.8 p . . . . . 0 C--N 1.323 -0.564 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.593 ' HD2' ' CE2' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -103.13 107.41 18.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 0.0 110.294 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 12' ' ' THR . . . . . 0.467 ' O ' ' HA ' ' B' ' 22' ' ' TRP . 40.6 p -52.65 116.21 2.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 110.39 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.58 111.12 23.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 1.153 . . . . 0.0 109.214 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -117.42 167.12 11.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.11 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -114.39 135.65 53.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.24 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.539 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.8 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.459 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.654 HG22 ' C ' ' B' ' 35' ' ' ALA . 5.0 p -70.83 154.03 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -108.88 120.4 42.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.01 139.79 45.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.467 ' HA ' ' O ' ' B' ' 12' ' ' THR . 0.0 OUTLIER -129.81 152.98 48.7 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.47 ' NE2' ' CB ' ' B' ' 32' ' ' GLU . 0.1 OUTLIER -119.92 136.19 54.61 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.604 1.19 . . . . 0.0 109.59 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.593 ' CE2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -117.66 110.61 18.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.402 1.064 . . . . 0.0 111.028 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.493 HG23 ' O ' ' B' ' 25' ' ' VAL . 23.3 m -125.55 89.24 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.337 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.1 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.527 ' CE1' HG21 ' A' ' 33' ' ' ILE . 4.8 m-85 -87.61 107.82 18.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 0.801 . . . . 0.0 111.004 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 9.6 pttp -118.35 87.04 2.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 31' ' ' CYS . . . . . 0.413 ' CB ' ' HA ' ' A' ' 31' ' ' CYS . 72.6 m -109.19 118.34 36.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.295 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 32' ' ' GLU . . . . . 0.47 ' CB ' ' NE2' ' B' ' 23' ' ' HIS . 6.0 pt-20 -108.77 133.42 52.86 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.427 1.079 . . . . 0.0 110.294 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.653 HD12 ' CE1' ' A' ' 29' ' ' TYR . 1.1 mm -118.17 139.07 46.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 tt -128.36 90.55 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 35' ' ' ALA . . . . . 0.654 ' C ' HG22 ' B' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.56 0.219 . . . . 0.0 110.937 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.479 ' HA ' HG22 ' A' ' 12' ' ' THR . 8.9 t -115.69 130.22 56.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.341 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 8' ' ' VAL . 72.9 t . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.247 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.963 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.605 ' HD2' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -120.94 127.93 52.28 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 0.745 . . . . 0.0 110.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 12' ' ' THR . . . . . 0.479 HG22 ' HA ' ' A' ' 7' ' ' THR . 44.6 p -119.56 143.01 47.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.562 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -134.74 142.79 46.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -116.19 159.07 22.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 22.6 m120 -115.8 90.65 3.39 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.501 1.126 . . . . 0.0 109.246 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.733 ' O ' HG22 ' A' ' 19' ' ' VAL . 8.8 t . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.436 179.896 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.379 -0.6 . . . . 0.0 109.379 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 16' ' ' THR . 34.3 m -117.26 172.46 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -102.14 113.22 26.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.628 1.205 . . . . 0.0 110.302 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.428 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -111.41 98.09 7.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.574 1.171 . . . . 0.0 109.344 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.562 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 17.9 m95 -107.28 125.78 51.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 107.991 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 80.9 t60 -116.05 116.91 28.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.388 1.055 . . . . 0.0 109.598 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.605 ' CE2' ' HD2' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -130.7 117.41 19.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 91.1 t -126.13 122.55 61.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.946 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.069 -0.812 . . . . 0.0 111.069 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.65 ' CD1' HD12 ' B' ' 33' ' ' ILE . 2.3 t80 -108.78 103.35 12.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 0.795 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.1 pttm -132.96 145.95 51.34 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.7 m -124.13 119.41 29.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 108.278 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.68 113.29 26.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 110.275 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.497 HG23 ' CD1' ' B' ' 29' ' ' TYR . 4.8 mm -102.06 99.67 8.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 109.415 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.768 HD21 ' HD2' ' B' ' 30' ' ' LYS . 0.0 OUTLIER -109.99 53.96 0.68 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -117.76 145.64 44.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 3.1 m -117.5 101.43 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.448 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 8' ' ' VAL . . . . . 0.493 ' O ' ' HG3' ' B' ' 11' ' ' ARG . 54.4 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.352 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.069 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.621 ' HD3' ' CE3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.07 159.56 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 0.0 110.287 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m -86.43 125.85 33.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.434 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.768 ' HA ' ' HB3' ' B' ' 22' ' ' TRP . . . -119.66 129.81 54.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.28 146.32 46.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 28.3 t30 -111.81 107.41 16.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.261 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.388 1.055 . . . . 0.0 110.399 179.94 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 52.8 t -114.41 145.9 19.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 20' ' ' GLN . . . . . 0.418 ' O ' ' C ' ' B' ' 35' ' ' ALA . 0.5 OUTLIER -113.63 108.5 17.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.581 ' HG3' HD12 ' B' ' 34' ' ' LEU . 4.4 tmtt? -123.62 123.87 41.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.768 ' HB3' ' HA ' ' B' ' 13' ' ' ALA . 40.2 p-90 -135.36 161.77 34.48 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.483 1.114 . . . . 0.0 107.998 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 23' ' ' HIS . . . . . 0.466 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 10.7 p-80 -133.86 111.39 10.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.535 ' CG ' ' HB3' ' B' ' 11' ' ' ARG . 0.8 OUTLIER -93.55 131.26 38.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.993 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.537 HG12 ' HG2' ' B' ' 30' ' ' LYS . 35.6 m -118.59 124.67 73.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.553 ' O ' HD23 ' B' ' 26' ' ' LEU . 5.6 tt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.584 1.178 . . . . 0.0 109.341 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 28' ' ' GLY . . . . . 0.573 ' O ' HD22 ' A' ' 34' ' ' LEU . . . . . . . . 0 CA--C 1.531 1.056 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.497 ' CD1' HG23 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -98.87 110.62 23.19 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.564 0.802 . . . . 0.0 111.049 179.907 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 30' ' ' LYS . . . . . 0.768 ' HD2' HD21 ' A' ' 34' ' ' LEU . 8.5 mttp -112.58 147.38 36.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.274 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 3.1 m -140.87 127.9 20.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 108.235 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 32' ' ' GLU . . . . . 0.485 ' O ' HD13 ' B' ' 33' ' ' ILE . 31.5 mt-10 -117.87 111.87 19.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.218 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.65 HD12 ' CD1' ' A' ' 29' ' ' TYR . 7.1 mm -117.02 119.03 60.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.581 HD12 ' HG3' ' B' ' 21' ' ' LYS . 0.6 OUTLIER -114.41 67.92 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 35' ' ' ALA . . . . . 0.418 ' C ' ' O ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.427 0.156 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 37.8 m -128.42 111.37 13.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.577 1.173 . . . . 0.0 110.35 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.408 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 72.8 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.408 ' HG2' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -116.66 107.31 14.53 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 45.9 m -87.41 131.11 34.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.4 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.455 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -132.97 133.17 42.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.233 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -125.78 176.23 7.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.393 179.875 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 25.4 t30 -108.67 116.91 32.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.077 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' A' ' 19' ' ' VAL . 14.5 m . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.305 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' A' ' 16' ' ' THR . 7.6 m -123.55 152.54 28.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.213 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -91.83 139.95 30.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.55 111.54 14.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.455 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 12.8 m95 -113.91 130.64 56.48 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.3 t-160 -123.88 119.59 30.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.621 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.404 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 38.5 m-85 -110.04 117.51 33.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.092 . . . . 0.0 111.022 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.4 t -127.52 112.29 27.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 14.8 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.932 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.933 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.595 ' HA ' HG22 ' B' ' 33' ' ' ILE . 3.3 m-85 -99.91 110.53 22.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 110.99 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -121.05 115.39 23.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.274 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.401 ' O ' ' HB2' ' A' ' 24' ' ' PHE . 69.4 m -113.01 92.45 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 108.275 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -94.45 131.84 39.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.533 HG21 ' CD2' ' B' ' 29' ' ' TYR . 17.0 pt -128.51 141.06 47.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.92 80.43 1.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.259 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -104.05 143.81 32.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 110.964 -179.909 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.9 m -120.01 94.43 4.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.466 1.104 . . . . 0.0 110.344 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 8' ' ' VAL . . . . . 0.436 ' O ' ' NE ' ' B' ' 11' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.604 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -104.46 128.77 52.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 46.0 m -85.14 109.64 18.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.443 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.531 ' HB1' ' NE1' ' B' ' 22' ' ' TRP . . . -117.87 123.46 45.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.235 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -128.2 162.32 27.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.5 m-80 -103.05 114.02 27.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.692 ' O ' HG22 ' B' ' 19' ' ' VAL . 18.4 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.39 1.056 . . . . 0.0 110.371 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.692 HG22 ' O ' ' B' ' 16' ' ' THR . 16.4 m -116.9 152.65 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -97.77 129.97 44.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -116.68 112.91 21.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.604 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 6.2 m95 -122.15 114.61 21.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.583 1.177 . . . . 0.0 108.086 179.925 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 44.3 m-70 -111.24 131.08 55.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.616 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -117.05 123.93 48.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.94 121.58 52.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.533 ' CD2' HG21 ' A' ' 33' ' ' ILE . 5.7 m-85 -99.45 109.85 22.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.582 0.813 . . . . 0.0 111.063 179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.0 pttt -123.54 114.89 20.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 46.5 t -114.92 138.61 50.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 0.0 108.293 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -123.47 122.85 39.28 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.595 HG22 ' HA ' ' A' ' 29' ' ' TYR . 18.2 pt -133.22 123.91 48.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 pp -137.2 119.78 16.02 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.939 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 89.2 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.591 0.234 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' THR . . . . . 0.462 HG22 ' O ' ' A' ' 7' ' ' THR . 16.2 m -118.15 65.88 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.374 1.047 . . . . 0.0 110.475 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.4 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 30.7 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.575 1.172 . . . . 0.0 109.255 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -108.29 139.62 42.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.598 0.822 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 73.6 p -107.31 109.54 21.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.33 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.481 ' HA ' ' O ' ' A' ' 21' ' ' LYS . . . -122.2 129.94 52.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -124.99 158.62 33.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -116.01 110.14 18.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.221 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.694 ' O ' HG12 ' A' ' 19' ' ' VAL . 1.3 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.459 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 19' ' ' VAL . . . . . 0.694 HG12 ' O ' ' A' ' 16' ' ' THR . 4.6 p -109.15 151.2 11.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.402 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -110.98 125.05 53.31 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.481 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -120.6 114.22 21.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.235 -179.936 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.543 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 7.9 m95 -120.83 120.29 35.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 107.984 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.7 m170 -117.07 128.49 55.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.654 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.518 ' CE1' ' HD2' ' A' ' 11' ' ' ARG . 31.4 m-85 -115.31 96.9 5.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.967 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 93.8 t -115.79 100.72 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.366 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -90.87 113.55 25.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 110.96 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 29.3 mttt -121.78 97.47 5.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 12.2 m -119.36 92.69 3.86 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.554 1.159 . . . . 0.0 108.28 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.01 132.25 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.594 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.6 pt -121.38 141.95 39.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' LEU . . . . . 0.428 HD22 ' HA ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -119.58 98.91 6.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.331 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.964 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 13.4 m-85 -122.16 135.49 54.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.953 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 17.1 m -113.52 84.38 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.411 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 3.9 p . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.94 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.067 0 N-CA-C 110.944 -0.863 . . . . 0.0 110.944 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CE1' ' B' ' 24' ' ' PHE . 8.7 mmp_? -102.8 143.48 32.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 0.807 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.5 m -90.01 86.55 6.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.371 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.443 ' HB2' ' HA ' ' B' ' 22' ' ' TRP . . . -107.75 140.64 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.248 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.0 pp -126.49 165.34 19.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 109.306 179.923 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -97.62 113.33 25.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 16' ' ' THR . . . . . 0.778 ' O ' HG22 ' B' ' 19' ' ' VAL . 17.7 m . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.575 1.172 . . . . 0.0 110.374 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 19' ' ' VAL . . . . . 0.778 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -117.52 162.66 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.341 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.02 122.44 47.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.59 122.22 46.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.241 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.443 ' HA ' ' HB2' ' B' ' 13' ' ' ALA . 11.5 m0 -107.95 113.12 26.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.1 t-80 -108.91 125.15 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.595 1.185 . . . . 0.0 109.654 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.543 ' CE1' ' HG3' ' B' ' 11' ' ' ARG . 8.2 m-30 -111.11 127.49 55.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.587 ' O ' HG13 ' B' ' 25' ' ' VAL . 2.9 p -126.76 107.33 16.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.957 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.594 ' CE2' HD13 ' A' ' 33' ' ' ILE . 3.9 m-85 -90.57 126.97 36.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 0.764 . . . . 0.0 111.098 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -118.15 104.85 11.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.224 -179.876 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' A' ' 31' ' ' CYS . 42.4 t -113.58 103.85 11.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 108.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -116.14 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 10.4 pt -126.59 160.36 34.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 pp -112.12 131.52 55.4 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.218 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.49 0.186 . . . . 0.0 110.922 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 58.7 p -122.72 86.13 2.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 110.369 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 67.3 t . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 0.0 109.382 179.92 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.465 ' HG3' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -102.12 101.79 12.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 0.759 . . . . 0.0 110.311 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.9 p -103.98 100.61 10.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.399 1.062 . . . . 0.0 110.484 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.481 ' CB ' ' HA ' ' A' ' 22' ' ' TRP . . . -117.55 144.97 44.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.224 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -126.4 178.75 5.66 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 94.5 m-20 -112.68 120.16 40.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' THR . . . . . 0.586 HG21 ' HD3' ' A' ' 21' ' ' LYS . 3.1 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.429 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 33.0 m -121.78 167.19 15.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -110.81 129.98 55.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 110.346 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' LYS . . . . . 0.586 ' HD3' HG21 ' A' ' 16' ' ' THR . 31.6 mtpt -117.81 119.95 36.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.364 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' TRP . . . . . 0.481 ' HA ' ' CB ' ' A' ' 13' ' ' ALA . 16.2 m95 -106.37 124.95 50.38 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.923 -1.14 . . . . 0.0 107.923 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 m-70 -113.34 136.38 52.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' PHE . . . . . 0.465 ' CE2' ' HG3' ' A' ' 11' ' ' ARG . 61.4 m-85 -128.05 119.89 26.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 84.6 t -123.69 108.88 21.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 29' ' ' TYR . . . . . 0.492 ' HA ' HG22 ' B' ' 33' ' ' ILE . 4.1 m-85 -99.88 104.24 15.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 0.739 . . . . 0.0 111.041 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -110.56 115.23 29.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 99.5 m -109.97 117.72 34.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 108.298 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' GLU . . . . . 0.476 ' O ' ' HG3' ' A' ' 32' ' ' GLU . 9.9 pt-20 -114.0 125.66 54.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.204 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' ILE . . . . . 0.471 HG22 ' HA ' ' B' ' 29' ' ' TYR . 36.1 pt -128.43 130.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 12.3 tp -114.25 111.4 21.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.364 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.217 -179.882 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 28.6 pttt . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -117.32 116.93 28.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.968 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 13.7 m -116.64 105.13 12.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 8' ' ' VAL . . . . . 0.55 ' O ' HG13 ' B' ' 8' ' ' VAL . 12.9 p . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 11' ' ' ARG . . . . . 0.669 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 15.9 ttm180 -101.86 118.06 36.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 0.777 . . . . 0.0 110.375 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.9 t -100.84 122.32 43.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 13' ' ' ALA . . . . . 0.519 ' HB2' ' CG ' ' B' ' 22' ' ' TRP . . . -128.83 146.71 50.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.919 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.42 166.67 13.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 53.2 t-20 -116.81 112.47 21.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.35 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.7 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.378 -179.929 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.384 -0.599 . . . . 0.0 109.384 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 76.7 t -112.43 145.35 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 25.1 mm-40 -106.68 121.38 44.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.78 116.92 26.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.221 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 22' ' ' TRP . . . . . 0.519 ' CG ' ' HB2' ' B' ' 13' ' ' ALA . 10.2 m0 -110.75 121.61 45.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 108.002 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 41.4 m-70 -111.89 145.23 39.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 109.56 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 24' ' ' PHE . . . . . 0.669 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -137.89 113.91 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 25' ' ' VAL . . . . . 0.503 ' O ' HG13 ' B' ' 25' ' ' VAL . 8.2 p -122.05 113.12 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.964 -0.855 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 29' ' ' TYR . . . . . 0.471 ' HA ' HG22 ' A' ' 33' ' ' ILE . 3.7 m-85 -107.11 99.9 9.42 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 0.732 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 30' ' ' LYS . . . . . 0.443 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 1.2 ptmt -115.03 131.04 57.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 38.6 m -110.49 133.37 53.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.348 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -110.74 112.67 24.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 110.268 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 33' ' ' ILE . . . . . 0.492 HG22 ' HA ' ' A' ' 29' ' ' TYR . 13.4 pt -134.43 132.67 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.643 HD22 ' O ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.93 157.9 26.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 179.998 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -56.38 -110.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.567 1.167 . . . . 0.0 110.913 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -118.15 87.68 2.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.763 . . . . 0.0 110.347 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 26.0 p -118.32 176.87 5.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 108.334 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.2 pmtp? -116.25 141.62 47.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -118.88 116.6 26.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.607 HG23 ' O ' ' A' ' 7' ' ' THR . 8.1 t -112.5 102.7 10.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.365 1.041 . . . . 0.0 110.331 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.576 ' O ' HG13 ' A' ' 8' ' ' VAL . 12.4 p -114.77 103.39 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.261 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' DPR . . . . . 0.422 ' HD2' ' HA ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -134.41 12.67 4.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.608 1.193 . . . . 0.0 111.001 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.479 ' HB3' ' CZ3' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -107.79 110.51 22.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 0.72 . . . . 0.0 110.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.499 ' O ' HG23 ' A' ' 12' ' ' THR . 8.8 t -98.4 109.4 22.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.343 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.01 138.62 51.45 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.591 1.182 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.13 148.67 47.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 49.0 t30 -97.03 113.83 25.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 18.9 m -108.85 89.05 2.88 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.499 1.124 . . . . 0.0 110.505 179.917 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -131.65 13.89 4.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 93.8 t -117.74 132.56 67.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -96.58 117.09 30.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.72 125.13 50.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.503 ' HB2' HD11 ' A' ' 33' ' ' ILE . 5.8 m95 -112.53 125.5 54.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 108.009 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.0 t60 -118.36 140.17 50.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.421 1.075 . . . . 0.0 109.551 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.411 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 51.4 m-85 -126.71 120.06 28.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.589 HG22 ' HD3' ' A' ' 27' ' ' DPR . 5.7 p -126.21 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.9 69.6 1.36 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.158 . . . . 0.0 109.259 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.589 ' HD3' HG22 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.93 -8.35 69.41 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.39 1.056 . . . . 0.0 110.942 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.553 ' CE2' HD13 ' B' ' 33' ' ' ILE . 3.6 m-85 -98.83 94.54 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 0.783 . . . . 0.0 110.97 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.411 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -114.03 102.98 10.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.256 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 20.3 t -105.82 130.08 53.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.586 1.179 . . . . 0.0 108.282 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.17 131.62 53.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.539 HD12 ' CZ ' ' B' ' 29' ' ' TYR . 25.2 pt -125.26 141.57 44.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.306 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -116.58 104.08 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.235 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.354 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 15.0 mtt180 . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 62.5 -178.57 5.3 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -117.7 108.2 15.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 0.777 . . . . 0.0 110.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 2.0 m -121.19 124.29 44.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.58 1.175 . . . . 0.0 108.31 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.857 ' HB3' HD12 ' B' ' 14' ' ' LEU . 0.5 OUTLIER -114.75 136.23 53.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.552 1.157 . . . . 0.0 109.281 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.54 159.15 24.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.923 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.7 p -120.82 123.87 43.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.631 1.207 . . . . 0.0 110.38 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 8' ' ' VAL . . . . . 0.531 ' O ' HG23 ' B' ' 8' ' ' VAL . 34.4 m -131.14 105.44 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 109.306 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 9' ' ' DPR . . . . . 0.421 ' HD2' ' HA ' ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -131.47 10.24 5.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 111.039 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.605 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -120.95 141.18 50.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 0.0 110.332 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.2 m -106.82 119.82 40.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.63 125.14 50.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.408 1.067 . . . . 0.0 109.314 -179.927 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' LEU . . . . . 0.857 HD12 ' HB3' ' B' ' 5' ' ' LYS . 7.3 tt -121.79 152.85 39.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -100.63 114.65 28.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.623 1.202 . . . . 0.0 109.329 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.762 ' O ' HG12 ' B' ' 19' ' ' VAL . 3.1 m -107.36 92.04 3.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.364 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.429 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -134.77 15.54 3.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.762 HG12 ' O ' ' B' ' 16' ' ' THR . 5.5 p -114.36 158.75 14.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.329 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -110.92 122.65 48.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.627 1.205 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -114.32 127.91 56.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.396 1.06 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.605 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 2.9 m95 -117.15 114.48 23.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 0.0 108.023 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -102.2 123.7 46.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.555 1.159 . . . . 0.0 109.578 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.586 ' CZ ' ' HD2' ' B' ' 11' ' ' ARG . 0.2 OUTLIER -115.82 119.16 35.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.413 1.071 . . . . 0.0 111.019 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.436 HG12 ' HD3' ' B' ' 27' ' ' DPR . 90.6 t -130.83 111.49 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -136.77 81.0 1.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.436 ' HD3' HG12 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.51 -1.39 57.79 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.639 1.212 . . . . 0.0 110.981 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.539 ' CZ ' HD12 ' A' ' 33' ' ' ILE . 4.1 m-30 -101.97 111.36 23.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 0.0 110.93 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 21.2 mttp -115.58 116.5 28.24 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.576 1.173 . . . . 0.0 109.337 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' CYS . . . . . 0.47 ' HB2' ' CB ' ' B' ' 24' ' ' PHE . 59.8 m -106.6 134.1 50.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 108.252 -179.9 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 46.3 mt-10 -118.34 119.0 33.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.553 HD13 ' CE2' ' A' ' 29' ' ' TYR . 39.0 mt -115.86 134.84 57.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 pp -124.26 101.84 7.39 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.968 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.257 -0.275 . . . . 0.0 110.257 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -81.48 45.61 3.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.913 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -154.44 35.09 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 0.767 . . . . 0.0 110.321 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m -152.48 167.4 28.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 0.0 108.26 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.583 ' CB ' ' HA ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -111.15 -140.11 0.38 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.56 1.162 . . . . 0.0 109.368 179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.567 ' CG ' ' O ' ' A' ' 5' ' ' LYS . 94.8 m-85 -164.46 -179.85 6.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.942 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.428 ' HA ' ' O ' ' A' ' 11' ' ' ARG . 10.2 t -111.56 120.53 42.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.675 HG13 ' HD2' ' A' ' 9' ' ' DPR . 51.9 t -129.07 140.25 49.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' DPR . . . . . 0.675 ' HD2' HG13 ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.416 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 121.17 -9.35 10.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.388 1.055 . . . . 0.0 111.022 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.59 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.8 OUTLIER -89.57 117.65 28.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 110.236 -179.935 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 50.2 p -83.8 113.51 20.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.39 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.546 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -133.43 142.19 48.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.583 ' HA ' ' CB ' ' A' ' 5' ' ' LYS . 0.9 OUTLIER -143.48 166.01 25.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.29 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 23.5 t30 -99.58 115.18 28.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.433 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.747 ' O ' HG22 ' A' ' 19' ' ' VAL . 2.9 m -103.4 100.04 9.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.429 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -138.24 17.29 2.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 0.0 109.351 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.747 HG22 ' O ' ' A' ' 16' ' ' THR . 34.7 m -118.4 171.5 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.47 132.43 55.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.775 ' HE3' HD11 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -124.09 104.39 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.177 . . . . 0.0 109.342 179.941 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.59 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 8.7 m95 -112.61 117.46 32.35 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -108.58 129.92 55.31 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.441 1.088 . . . . 0.0 109.727 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.423 ' HB2' ' O ' ' A' ' 31' ' ' CYS . 58.7 m-85 -121.11 88.45 2.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 110.952 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.614 ' O ' HG23 ' A' ' 25' ' ' VAL . 33.6 m -116.65 79.25 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.76 85.79 2.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.64 -4.45 57.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 111.036 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.779 ' CE2' HD13 ' B' ' 33' ' ' ILE . 4.3 m-85 -85.09 100.38 11.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.404 0.708 . . . . 0.0 110.972 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.83 90.29 3.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.448 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 56.1 m -110.39 125.25 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.363 1.039 . . . . 0.0 108.368 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -110.76 107.18 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 4.8 mm -104.33 119.15 52.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.775 HD11 ' HE3' ' A' ' 21' ' ' LYS . 3.2 mm? -117.78 67.22 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.381 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 109.305 -179.95 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 115.43 -71.89 0.25 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 89.5 mt-10 -117.66 113.26 21.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 0.735 . . . . 0.0 110.28 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -121.6 130.26 53.38 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.443 1.089 . . . . 0.0 108.336 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.54 128.1 55.74 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.6 1.188 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 87.6 m-85 -114.95 123.11 48.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 111.047 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 2.7 m -119.03 83.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 110.411 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.63 132.21 68.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 105.43 3.8 40.72 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.565 1.166 . . . . 0.0 110.978 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.608 ' HD2' ' CD2' ' B' ' 24' ' ' PHE . 35.2 ttt180 -95.08 129.72 42.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.397 0.704 . . . . 0.0 110.379 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.3 m -96.35 104.33 16.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.502 ' CB ' ' CG ' ' B' ' 22' ' ' TRP . . . -123.01 138.88 54.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 mp -124.16 174.3 7.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.5 p-10 -112.04 116.54 30.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.547 ' O ' HG22 ' B' ' 19' ' ' VAL . 74.1 p -114.02 107.86 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.368 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.443 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.23 15.93 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.296 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.547 HG22 ' O ' ' B' ' 16' ' ' THR . 19.5 m -118.58 163.58 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.3 pt20 -110.25 131.8 54.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.343 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.555 ' HG3' ' O ' ' B' ' 21' ' ' LYS . 0.0 OUTLIER -123.87 118.61 27.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.502 ' CG ' ' CB ' ' B' ' 13' ' ' ALA . 12.3 m95 -116.96 118.92 33.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.079 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -112.17 137.38 50.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.655 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.608 ' CD2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -131.11 113.61 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 -179.897 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.715 HG23 ' HG3' ' B' ' 30' ' ' LYS . 8.9 p -121.41 122.51 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.2 75.81 1.52 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.562 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.73 -7.01 32.28 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.555 1.16 . . . . 0.0 110.969 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -96.08 95.79 8.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.533 0.784 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 30' ' ' LYS . . . . . 0.715 ' HG3' HG23 ' B' ' 25' ' ' VAL . 0.4 OUTLIER -111.81 116.43 30.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 31' ' ' CYS . . . . . 0.455 ' O ' ' NH2' ' B' ' 11' ' ' ARG . 8.6 t -124.23 112.48 17.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.411 1.069 . . . . 0.0 108.322 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -111.02 127.99 55.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 1.138 . . . . 0.0 110.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.779 HD13 ' CE2' ' A' ' 29' ' ' TYR . 59.1 mt -133.76 111.39 15.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.639 ' C ' HD22 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.64 143.32 46.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.972 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 52.11 103.71 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 110.976 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -117.34 173.73 6.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 0.733 . . . . 0.0 110.212 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -126.3 179.0 5.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.23 139.01 42.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -117.28 154.04 31.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 86.1 m -114.57 125.11 53.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.2 t -119.03 85.35 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.237 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -122.95 -0.22 9.8 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.546 ' NE ' ' CE2' ' A' ' 24' ' ' PHE . 9.2 ttm180 -112.08 124.77 53.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 0.747 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -103.46 131.71 50.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.615 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -138.92 163.57 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 pp -141.99 165.57 27.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 0.0 109.297 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.18 132.57 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.363 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.536 ' O ' HG22 ' A' ' 19' ' ' VAL . 4.2 m -121.48 77.94 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.572 1.17 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -106.24 -12.63 15.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.536 HG22 ' O ' ' A' ' 16' ' ' THR . 28.2 m -100.62 153.59 4.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 71.7 mt-30 -118.4 143.67 46.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.231 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.39 131.94 45.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.615 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 22.1 m95 -124.63 125.09 43.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 107.96 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 21.2 t60 -112.23 129.84 56.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.081 . . . . 0.0 109.54 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CE2' ' NE ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -117.42 128.53 55.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.564 HG12 ' HD3' ' A' ' 27' ' ' DPR . 44.6 t -127.18 110.67 23.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.3 79.73 1.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.564 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.56 -8.31 18.99 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.553 1.158 . . . . 0.0 110.925 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -85.91 128.82 34.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 0.764 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -111.14 104.68 13.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 24' ' ' PHE . 1.6 m -111.41 107.24 16.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.06 . . . . 0.0 108.29 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.86 131.46 56.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 110.357 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' HB3' ' B' ' 29' ' ' TYR . 3.7 pt -121.1 158.25 23.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.257 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -116.76 99.82 7.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.218 -179.902 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.113 . . . . 0.0 109.219 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 92.42 -118.84 5.66 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.604 ' HG2' HD22 ' B' ' 14' ' ' LEU . 0.7 OUTLIER -116.09 65.89 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 0.776 . . . . 0.0 110.222 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 26.9 t -126.83 79.96 1.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 108.275 179.91 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.814 ' CB ' ' HA ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER -119.48 -141.47 0.35 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.253 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 6' ' ' PHE . . . . . 0.474 ' N ' ' HD3' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -160.6 175.91 12.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.197 . . . . 0.0 110.987 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 7' ' ' THR . . . . . 0.404 HG23 ' C ' ' B' ' 11' ' ' ARG . 23.2 m -123.66 133.54 53.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 110.402 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 8' ' ' VAL . . . . . 0.633 HG13 ' HD2' ' B' ' 9' ' ' DPR . 41.4 t -137.68 139.43 43.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.566 1.167 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 9' ' ' DPR . . . . . 0.633 ' HD2' HG13 ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 111.78 -7.44 27.74 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.606 1.191 . . . . 0.0 110.985 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.656 ' HB2' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -97.25 123.6 41.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 0.735 . . . . 0.0 110.308 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 54.8 m -75.13 112.75 11.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.435 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.489 ' O ' ' HB3' ' B' ' 5' ' ' LYS . . . -116.86 126.21 52.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 14' ' ' LEU . . . . . 0.814 ' HA ' ' CB ' ' B' ' 5' ' ' LYS . 8.8 mt -124.94 154.73 40.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.09 . . . . 0.0 109.338 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 -102.92 112.97 26.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.386 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.432 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 9.5 m -105.93 96.75 6.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.469 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.432 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.01 17.08 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 84.2 t -122.5 138.98 50.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -94.51 118.24 31.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 110.318 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? -107.32 123.52 48.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.597 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 7.3 m95 -115.69 112.22 21.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 107.921 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.433 ' C ' ' CD1' ' B' ' 24' ' ' PHE . 0.4 OUTLIER -115.44 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.093 . . . . 0.0 109.535 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.656 ' CD1' ' HB2' ' B' ' 11' ' ' ARG . 1.3 m-85 -124.69 109.64 13.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.591 ' O ' HG13 ' B' ' 25' ' ' VAL . 11.4 p -119.32 88.21 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.6 1.188 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.722 HD23 ' HD2' ' B' ' 27' ' ' DPR . 0.1 OUTLIER -159.25 166.26 31.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.722 ' HD2' HD23 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . 108.95 -6.43 32.72 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.464 1.103 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.673 ' HB3' HG22 ' A' ' 33' ' ' ILE . 21.1 m-85 -119.85 166.27 13.51 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 0.781 . . . . 0.0 110.96 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 30' ' ' LYS . . . . . 0.477 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 10.0 tttm -133.28 110.74 10.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.362 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 26.9 t -108.96 121.89 46.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 108.251 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -109.48 131.81 54.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 9.7 pt -130.72 157.9 43.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mp -109.94 130.95 55.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 109.243 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 100.78 133.81 8.28 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.436 1.085 . . . . 0.0 110.976 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -121.62 75.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.494 0.761 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.47 167.24 14.13 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.547 1.154 . . . . 0.0 108.281 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.05 119.48 36.01 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -111.68 122.29 47.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.9 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.409 HG23 ' O ' ' A' ' 7' ' ' THR . 1.9 t -122.63 103.2 8.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 110.444 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.771 HG13 ' HD2' ' A' ' 9' ' ' DPR . 75.2 t -132.29 142.35 42.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 109.264 -179.903 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' DPR . . . . . 0.771 ' HD2' HG13 ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.512 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 127.77 -3.85 6.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.551 1.157 . . . . 0.0 110.939 179.901 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 24' ' ' PHE . 14.2 ptt180 -98.55 119.87 38.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 0.74 . . . . 0.0 110.358 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.9 m -89.74 135.04 33.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.142 . . . . 0.0 110.386 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.636 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -144.14 138.44 28.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.262 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 2.7 mp -122.16 176.91 5.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -110.53 112.67 24.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.304 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.834 ' O ' HG22 ' A' ' 19' ' ' VAL . 7.4 m -105.95 96.6 6.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.258 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.452 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.39 16.97 2.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.606 1.191 . . . . 0.0 109.285 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.834 HG22 ' O ' ' A' ' 16' ' ' THR . 32.9 m -114.11 175.1 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -116.2 125.45 52.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.8 OUTLIER -113.72 97.08 6.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 109.221 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.636 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 25.8 m95 -110.7 120.88 43.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 108.071 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 5.9 p80 -120.25 125.2 47.53 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.6 1.188 . . . . 0.0 109.56 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.56 ' CD2' ' HB3' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -123.84 114.25 19.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.08 . . . . 0.0 111.002 179.934 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.715 HG12 ' HD3' ' A' ' 27' ' ' DPR . 98.3 t -126.55 104.25 12.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.538 1.149 . . . . 0.0 109.399 179.881 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp -126.4 70.7 1.25 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 0.0 109.246 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.715 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.35 -13.34 45.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.865 ' HA ' HG22 ' B' ' 33' ' ' ILE . 6.1 m-85 -90.72 95.88 10.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 0.0 110.999 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -106.01 111.63 24.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.2 m -119.88 84.04 2.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 108.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -109.95 135.31 51.0 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.455 1.097 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.602 HG21 ' CD2' ' B' ' 29' ' ' TYR . 1.5 pt -129.23 139.97 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.748 ' N ' HD13 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -115.94 56.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.279 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 1.6 ptt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 102.11 169.09 27.11 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.465 1.103 . . . . 0.0 110.925 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 19.4 tt0 -118.28 103.53 9.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 0.71 . . . . 0.0 110.226 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -118.45 166.69 12.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.64 ' HA ' HD12 ' B' ' 14' ' ' LEU . 0.2 OUTLIER -110.18 143.87 39.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.355 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 6' ' ' PHE . . . . . 0.408 ' N ' ' HG2' ' B' ' 5' ' ' LYS . 4.7 t80 -116.42 106.62 13.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.2 m -116.73 93.33 4.16 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.449 1.093 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -105.52 102.77 14.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -132.35 11.22 5.28 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.469 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -104.7 112.34 25.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 0.745 . . . . 0.0 110.277 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 12' ' ' THR . . . . . 0.552 HG22 ' NE2' ' B' ' 23' ' ' HIS . 8.2 m -104.79 107.52 18.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.0 145.93 49.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 14' ' ' LEU . . . . . 0.64 HD12 ' HA ' ' B' ' 5' ' ' LYS . 1.0 OUTLIER -123.64 158.19 32.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 82.3 m-20 -116.47 87.0 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.523 ' O ' HG12 ' B' ' 19' ' ' VAL . 10.1 t -118.95 138.78 52.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.76 ' O ' ' HB3' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 18' ' ' ALA . . . . . 0.76 ' HB3' ' O ' ' B' ' 17' ' ' DPR . . . 91.54 17.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.523 HG12 ' O ' ' B' ' 16' ' ' THR . 2.1 p -111.53 159.69 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.411 ' HB3' ' HB3' ' B' ' 35' ' ' ALA . 0.0 OUTLIER -95.1 111.14 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.084 . . . . 0.0 110.348 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.4 tttt -113.64 104.65 12.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 17.8 m95 -111.74 113.72 26.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.08 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.552 ' NE2' HG22 ' B' ' 12' ' ' THR . 8.6 p-80 -116.28 131.31 56.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.469 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 15.4 m-85 -120.6 120.59 36.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.444 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.9 m -120.02 110.12 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 29.7 tp -124.55 70.21 1.11 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.79 -8.45 55.71 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.917 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.602 ' CD2' HG21 ' A' ' 33' ' ' ILE . 4.4 m-85 -85.44 119.6 25.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 0.791 . . . . 0.0 110.968 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.72 106.83 14.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 12.1 m -117.55 107.66 14.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 108.279 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -116.37 131.91 56.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.865 HG22 ' HA ' ' A' ' 29' ' ' TYR . 20.9 pt -134.74 134.49 53.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.8 tp -113.6 120.43 40.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 35' ' ' ALA . . . . . 0.411 ' HB3' ' HB3' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.403 ' O ' ' CG ' ' A' ' 1' ' ' ARG . 25.5 ptt-85 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -74.57 -158.6 6.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -116.26 73.72 0.87 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.517 0.775 . . . . 0.0 110.267 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 47.3 m -150.03 42.57 0.86 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 108.33 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.0 mttt -141.0 109.03 5.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -143.06 90.3 2.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.3 m -107.08 98.22 7.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 7.1 t -122.65 125.13 72.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 105.33 -2.3 40.13 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.541 1.151 . . . . 0.0 110.925 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.553 ' HD3' ' CD2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -80.31 117.38 21.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 0.809 . . . . 0.0 110.367 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p -70.1 110.49 5.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.327 -179.867 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.436 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -134.19 143.03 47.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.8 137.9 52.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -96.18 135.21 38.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.175 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.2 m -126.76 73.3 1.39 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.135 . . . . 0.0 110.376 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -105.62 -7.29 18.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.1 t -101.8 137.41 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.3 pt20 -125.9 121.95 34.65 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 1.3 pttt -109.77 123.09 48.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.444 ' HB2' ' CG1' ' A' ' 33' ' ' ILE . 7.1 m95 -113.31 135.43 53.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.608 1.193 . . . . 0.0 107.993 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -128.07 115.92 19.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.527 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.553 ' CD2' ' HD3' ' A' ' 11' ' ' ARG . 10.9 m-85 -97.68 114.75 26.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.628 1.205 . . . . 0.0 110.965 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.677 ' C ' HD12 ' A' ' 26' ' ' LEU . 23.6 m -113.41 114.19 46.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LEU . . . . . 0.677 HD12 ' C ' ' A' ' 25' ' ' VAL . 8.7 mp -132.31 69.85 1.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -93.79 -11.12 58.24 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.531 1.144 . . . . 0.0 111.005 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.523 ' CD2' HG21 ' B' ' 33' ' ' ILE . 4.6 m-85 -82.58 119.55 24.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 110.946 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -119.24 105.34 11.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.6 124.5 47.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -121.92 133.72 54.85 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.419 1.075 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.593 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.7 pt -124.81 144.47 34.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.75 118.68 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 80.42 131.27 0.99 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -112.85 144.25 42.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 0.764 . . . . 0.0 110.389 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m -119.64 63.93 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 0.0 108.273 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -121.63 113.58 19.95 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -123.5 147.84 46.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -179.897 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 7' ' ' THR . . . . . 0.478 HG23 ' O ' ' B' ' 7' ' ' THR . 6.0 t -124.98 107.79 11.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.437 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 8' ' ' VAL . . . . . 0.494 ' C ' ' H ' ' B' ' 10' ' ' GLY . 1.7 p -131.68 135.24 59.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.11 . . . . 0.0 109.275 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 10' ' ' GLY . . . . . 0.494 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 123.04 -2.35 9.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.558 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.1 OUTLIER -99.03 116.77 32.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 0.0 110.27 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 12' ' ' THR . . . . . 0.407 ' H ' HG22 ' B' ' 12' ' ' THR . 0.5 OUTLIER -84.18 114.56 21.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.379 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.449 ' HB1' ' CD1' ' B' ' 22' ' ' TRP . . . -128.33 150.03 50.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 14' ' ' LEU . . . . . 0.552 ' H ' HD13 ' B' ' 14' ' ' LEU . 0.0 OUTLIER -143.85 173.87 11.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.244 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -107.91 138.3 44.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' B' ' 19' ' ' VAL . 1.2 m -131.67 98.67 4.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.398 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -123.31 9.91 9.21 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' B' ' 16' ' ' THR . 5.0 m -119.26 152.6 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.13 148.61 24.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 110.242 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -135.05 128.36 32.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.558 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 9.0 m95 -123.46 122.24 37.74 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 2.9 t-160 -114.94 101.66 9.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.169 . . . . 0.0 109.587 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 33.1 m-85 -85.76 130.35 34.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -134.67 121.88 36.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tp -146.33 81.34 1.58 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.208 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.55 -3.15 58.56 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.487 1.117 . . . . 0.0 111.092 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.593 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.7 m-85 -103.32 112.73 25.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 0.753 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.86 122.82 40.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.4 t -111.41 134.71 52.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.088 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -118.67 122.46 42.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.523 HG21 ' CD2' ' A' ' 29' ' ' TYR . 14.6 pt -131.03 126.94 60.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 109.267 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -123.28 139.33 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.477 1.11 . . . . 0.0 109.396 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.6 mpt_? . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -120.42 -119.11 2.69 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -120.91 73.4 1.02 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 0.75 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.3 p -128.32 159.65 34.63 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -108.21 133.43 52.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -109.05 114.53 28.35 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.543 1.152 . . . . 0.0 111.035 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 6.6 t -100.76 116.4 32.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 110.415 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.513 ' C ' ' H ' ' A' ' 10' ' ' GLY . 10.8 p -132.89 122.62 46.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLY . . . . . 0.513 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 135.55 -9.17 4.32 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.414 1.071 . . . . 0.0 110.982 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.508 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 1.6 ptp180 -86.36 92.91 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 0.757 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 27.3 p -63.85 136.28 57.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.522 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -150.7 140.7 22.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.645 HD23 ' N ' ' A' ' 15' ' ' ASN . 3.2 tt -123.59 153.76 40.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASN . . . . . 0.645 ' N ' HD23 ' A' ' 14' ' ' LEU . 9.1 m120 -130.41 104.13 7.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.524 ' HB ' HD21 ' A' ' 14' ' ' LEU . 0.7 OUTLIER -119.53 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.387 179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -160.65 27.55 0.15 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.628 HG22 ' O ' ' A' ' 35' ' ' ALA . 0.6 OUTLIER -116.67 167.06 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -124.23 120.45 32.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.4 mtpp -117.87 121.82 41.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.566 1.166 . . . . 0.0 109.313 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.522 ' CD1' ' HB1' ' A' ' 13' ' ' ALA . 12.9 m95 -128.64 130.99 48.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 108.054 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.43 123.59 36.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.581 1.175 . . . . 0.0 109.592 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 48.7 m-85 -112.55 115.67 29.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.587 1.18 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.475 HG23 ' HG3' ' A' ' 30' ' ' LYS . 1.1 p -124.71 125.45 69.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.2 tt -150.6 89.34 1.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -104.69 -3.99 42.92 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.469 1.106 . . . . 0.0 111.049 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.653 ' CE1' HD12 ' B' ' 33' ' ' ILE . 1.6 t80 -89.37 117.26 28.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 0.762 . . . . 0.0 110.942 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.475 ' HG3' HG23 ' A' ' 25' ' ' VAL . 0.2 OUTLIER -120.72 110.07 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.257 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.413 ' HA ' ' CB ' ' B' ' 31' ' ' CYS . 37.4 t -121.83 95.17 4.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.485 1.116 . . . . 0.0 108.269 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -108.38 141.44 40.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.527 HG21 ' CE1' ' B' ' 29' ' ' TYR . 29.0 mt -128.81 151.63 35.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.57 1.168 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.95 78.84 1.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ALA . . . . . 0.628 ' O ' HG22 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.147 . . . . 0.0 109.299 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 81.07 145.45 4.49 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.507 1.129 . . . . 0.0 110.966 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -115.98 115.93 27.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 0.798 . . . . 0.0 110.329 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -115.7 75.64 0.96 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 108.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 tttm -110.49 95.29 5.47 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.325 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -113.64 145.79 40.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.2 p -123.26 101.65 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.384 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 8' ' ' VAL . . . . . 0.443 ' C ' ' H ' ' B' ' 10' ' ' GLY . 1.8 p -127.14 131.4 70.76 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.564 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 10' ' ' GLY . . . . . 0.443 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 107.86 3.89 34.12 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.569 1.168 . . . . 0.0 111.009 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.593 ' HD2' ' CE2' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -103.13 107.41 18.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 0.0 110.294 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 12' ' ' THR . . . . . 0.467 ' O ' ' HA ' ' B' ' 22' ' ' TRP . 40.6 p -52.65 116.21 2.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 110.39 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.58 111.12 23.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 1.153 . . . . 0.0 109.214 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -117.42 167.12 11.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.11 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -114.39 135.65 53.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.24 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.539 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.8 m -125.5 101.44 6.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.459 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.705 ' O ' ' HB2' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 18' ' ' ALA . . . . . 0.705 ' HB2' ' O ' ' B' ' 17' ' ' DPR . . . 162.3 -27.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.654 HG22 ' C ' ' B' ' 35' ' ' ALA . 5.0 p -70.83 154.03 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -108.88 120.4 42.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.01 139.79 45.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.467 ' HA ' ' O ' ' B' ' 12' ' ' THR . 0.0 OUTLIER -129.81 152.98 48.7 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.47 ' NE2' ' CB ' ' B' ' 32' ' ' GLU . 0.1 OUTLIER -119.92 136.19 54.61 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.604 1.19 . . . . 0.0 109.59 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.593 ' CE2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -117.66 110.61 18.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.402 1.064 . . . . 0.0 111.028 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.493 HG23 ' O ' ' B' ' 25' ' ' VAL . 23.3 m -125.55 89.24 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.23 89.09 3.02 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.337 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -102.17 -3.88 50.95 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.535 1.147 . . . . 0.0 111.024 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.527 ' CE1' HG21 ' A' ' 33' ' ' ILE . 4.8 m-85 -87.61 107.82 18.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 0.801 . . . . 0.0 111.004 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 9.6 pttp -118.35 87.04 2.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 31' ' ' CYS . . . . . 0.413 ' CB ' ' HA ' ' A' ' 31' ' ' CYS . 72.6 m -109.19 118.34 36.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.295 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 32' ' ' GLU . . . . . 0.47 ' CB ' ' NE2' ' B' ' 23' ' ' HIS . 6.0 pt-20 -108.77 133.42 52.86 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.427 1.079 . . . . 0.0 110.294 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.653 HD12 ' CE1' ' A' ' 29' ' ' TYR . 1.1 mm -118.17 139.07 46.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 tt -128.36 90.55 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 35' ' ' ALA . . . . . 0.654 ' C ' HG22 ' B' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 32.1 mtp180 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 89.92 -163.31 30.58 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.428 1.08 . . . . 0.0 111.061 -179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.56 ' HG3' ' O ' ' A' ' 3' ' ' GLU . 1.2 pt-20 -118.17 123.03 44.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 0.775 . . . . 0.0 110.256 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' CYS . . . . . 0.463 ' O ' ' HA ' ' A' ' 14' ' ' LEU . 82.2 m -121.94 62.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 108.252 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.23 112.65 21.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -114.54 153.65 29.68 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.559 1.162 . . . . 0.0 110.937 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.479 ' HA ' HG22 ' A' ' 12' ' ' THR . 8.9 t -115.69 130.22 56.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.341 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.441 HG12 ' O ' ' A' ' 8' ' ' VAL . 72.9 t -125.35 74.9 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.247 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -105.07 -6.34 39.72 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.552 1.157 . . . . 0.0 111.049 179.915 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.605 ' HD2' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -120.94 127.93 52.28 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 0.745 . . . . 0.0 110.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' THR . . . . . 0.479 HG22 ' HA ' ' A' ' 7' ' ' THR . 44.6 p -119.56 143.01 47.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.562 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -134.74 142.79 46.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.463 ' HA ' ' O ' ' A' ' 4' ' ' CYS . 1.0 OUTLIER -116.19 159.07 22.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 22.6 m120 -115.8 90.65 3.39 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.501 1.126 . . . . 0.0 109.246 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.733 ' O ' HG22 ' A' ' 19' ' ' VAL . 8.8 t -124.07 141.99 51.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.436 179.896 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.753 ' O ' ' HB3' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.753 ' HB3' ' O ' ' A' ' 17' ' ' DPR . . . 91.14 21.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 1.166 . . . . 0.0 109.379 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 16' ' ' THR . 34.3 m -117.26 172.46 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -102.14 113.22 26.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.628 1.205 . . . . 0.0 110.302 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.428 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -111.41 98.09 7.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.574 1.171 . . . . 0.0 109.344 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.562 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 17.9 m95 -107.28 125.78 51.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 107.991 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 80.9 t60 -116.05 116.91 28.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.388 1.055 . . . . 0.0 109.598 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.605 ' CE2' ' HD2' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -130.7 117.41 19.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.81 HG12 ' HD3' ' A' ' 27' ' ' DPR . 91.1 t -126.13 122.55 61.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -134.63 76.21 1.62 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.81 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.69 -9.11 53.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.455 1.097 . . . . 0.0 111.069 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.65 ' CD1' HD12 ' B' ' 33' ' ' ILE . 2.3 t80 -108.78 103.35 12.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 0.795 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.1 pttm -132.96 145.95 51.34 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.7 m -124.13 119.41 29.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 108.278 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.68 113.29 26.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 110.275 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.497 HG23 ' CD1' ' B' ' 29' ' ' TYR . 4.8 mm -102.06 99.67 8.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 109.415 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.768 HD21 ' HD2' ' B' ' 30' ' ' LYS . 0.0 OUTLIER -109.99 53.96 0.68 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 18.3 ptt85 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -82.29 175.61 53.69 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.468 1.105 . . . . 0.0 110.964 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 mt-10 -118.56 86.46 2.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.574 0.808 . . . . 0.0 110.307 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 3.4 t -118.59 95.12 4.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 108.312 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -116.96 116.6 27.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -117.76 145.64 44.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 3.1 m -117.5 101.43 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.448 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 8' ' ' VAL . . . . . 0.796 HG13 ' HD2' ' B' ' 9' ' ' DPR . 54.4 t -122.69 143.17 36.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.352 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 9' ' ' DPR . . . . . 0.796 ' HD2' HG13 ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 10' ' ' GLY . . . . . 0.48 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 113.97 6.27 20.95 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.621 ' HD3' ' CE3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.07 159.56 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 0.0 110.287 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m -86.43 125.85 33.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.434 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.768 ' HA ' ' HB3' ' B' ' 22' ' ' TRP . . . -119.66 129.81 54.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.28 146.32 46.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 28.3 t30 -111.81 107.41 16.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.261 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.426 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 23.3 m -103.77 97.96 7.89 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.388 1.055 . . . . 0.0 110.399 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.426 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.07 16.79 3.24 Favored 'General case' 0 C--N 1.328 -0.362 0 O-C-N 124.437 1.086 . . . . 0.0 109.285 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 52.8 t -114.41 145.9 19.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 20' ' ' GLN . . . . . 0.418 ' O ' ' C ' ' B' ' 35' ' ' ALA . 0.5 OUTLIER -113.63 108.5 17.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.581 ' HG3' HD12 ' B' ' 34' ' ' LEU . 4.4 tmtt? -123.62 123.87 41.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.768 ' HB3' ' HA ' ' B' ' 13' ' ' ALA . 40.2 p-90 -135.36 161.77 34.48 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.483 1.114 . . . . 0.0 107.998 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 23' ' ' HIS . . . . . 0.466 ' CG ' ' O ' ' B' ' 23' ' ' HIS . 10.7 p-80 -133.86 111.39 10.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.535 ' CG ' ' HB3' ' B' ' 11' ' ' ARG . 0.8 OUTLIER -93.55 131.26 38.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.993 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.537 HG12 ' HG2' ' B' ' 30' ' ' LYS . 35.6 m -118.59 124.67 73.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.553 ' O ' HD23 ' B' ' 26' ' ' LEU . 5.6 tt -127.8 65.28 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.584 1.178 . . . . 0.0 109.341 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 28' ' ' GLY . . . . . 0.573 ' O ' HD22 ' A' ' 34' ' ' LEU . . . -99.91 -9.79 48.01 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.466 1.103 . . . . 0.0 111.023 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.497 ' CD1' HG23 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -98.87 110.62 23.19 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.564 0.802 . . . . 0.0 111.049 179.907 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 30' ' ' LYS . . . . . 0.768 ' HD2' HD21 ' A' ' 34' ' ' LEU . 8.5 mttp -112.58 147.38 36.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.274 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 3.1 m -140.87 127.9 20.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 108.235 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 32' ' ' GLU . . . . . 0.485 ' O ' HD13 ' B' ' 33' ' ' ILE . 31.5 mt-10 -117.87 111.87 19.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.218 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.65 HD12 ' CD1' ' A' ' 29' ' ' TYR . 7.1 mm -117.02 119.03 60.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.581 HD12 ' HG3' ' B' ' 21' ' ' LYS . 0.6 OUTLIER -114.41 67.92 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 35' ' ' ALA . . . . . 0.418 ' C ' ' O ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.49 HH21 ' HA2' ' A' ' 2' ' ' GLY . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' GLY . . . . . 0.49 ' HA2' HH21 ' A' ' 1' ' ' ARG . . . 89.87 -162.93 30.42 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.556 1.16 . . . . 0.0 111.062 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.414 ' O ' ' CG ' ' A' ' 3' ' ' GLU . 5.0 pt-20 -117.5 67.94 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 0.741 . . . . 0.0 110.379 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 27.8 p -143.96 170.3 16.17 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.414 1.071 . . . . 0.0 108.307 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 ttpp -100.17 122.56 43.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -116.1 136.7 52.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 111.024 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 37.8 m -128.42 111.37 13.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.577 1.173 . . . . 0.0 110.35 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.408 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 72.8 t -123.38 117.72 52.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -144.35 15.89 2.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.448 1.093 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.408 ' HG2' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -116.66 107.31 14.53 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 45.9 m -87.41 131.11 34.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.4 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.455 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -132.97 133.17 42.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.233 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -125.78 176.23 7.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.393 179.875 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 25.4 t30 -108.67 116.91 32.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.077 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' A' ' 19' ' ' VAL . 14.5 m -109.82 102.0 10.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.305 -179.897 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.17 16.86 2.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 109.3 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' A' ' 16' ' ' THR . 7.6 m -123.55 152.54 28.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.213 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -91.83 139.95 30.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.55 111.54 14.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.455 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 12.8 m95 -113.91 130.64 56.48 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.3 t-160 -123.88 119.59 30.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.621 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.404 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 38.5 m-85 -110.04 117.51 33.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.092 . . . . 0.0 111.022 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.4 t -127.52 112.29 27.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 14.8 mt -140.52 85.26 1.99 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -100.01 -2.34 56.01 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.595 ' HA ' HG22 ' B' ' 33' ' ' ILE . 3.3 m-85 -99.91 110.53 22.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 110.99 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -121.05 115.39 23.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.274 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.401 ' O ' ' HB2' ' A' ' 24' ' ' PHE . 69.4 m -113.01 92.45 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 108.275 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -94.45 131.84 39.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.533 HG21 ' CD2' ' B' ' 29' ' ' TYR . 17.0 pt -128.51 141.06 47.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.92 80.43 1.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.259 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 46.4 ttt85 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 87.42 -121.12 5.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.558 1.161 . . . . 0.0 110.973 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -118.71 97.51 5.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 0.785 . . . . 0.0 110.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -119.89 143.74 47.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 108.305 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -118.43 123.17 44.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.265 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -104.05 143.81 32.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 110.964 -179.909 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.9 m -120.01 94.43 4.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.466 1.104 . . . . 0.0 110.344 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 8' ' ' VAL . . . . . 0.447 HG22 ' HD2' ' B' ' 9' ' ' DPR . 0.5 OUTLIER -128.96 135.44 62.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 9' ' ' DPR . . . . . 0.447 ' HD2' HG22 ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 10' ' ' GLY . . . . . 0.418 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 106.05 4.77 38.57 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.61 1.194 . . . . 0.0 110.96 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.604 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -104.46 128.77 52.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 46.0 m -85.14 109.64 18.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.443 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.531 ' HB1' ' NE1' ' B' ' 22' ' ' TRP . . . -117.87 123.46 45.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.235 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -128.2 162.32 27.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.5 m-80 -103.05 114.02 27.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.692 ' O ' HG22 ' B' ' 19' ' ' VAL . 18.4 m -109.67 96.85 6.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.39 1.056 . . . . 0.0 110.371 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.401 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -135.9 15.59 3.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.594 1.184 . . . . 0.0 109.277 -179.902 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.692 HG22 ' O ' ' B' ' 16' ' ' THR . 16.4 m -116.9 152.65 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -97.77 129.97 44.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -116.68 112.91 21.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.604 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 6.2 m95 -122.15 114.61 21.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.583 1.177 . . . . 0.0 108.086 179.925 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 44.3 m-70 -111.24 131.08 55.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.616 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -117.05 123.93 48.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.94 121.58 52.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -143.58 70.02 1.3 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.65 -6.89 72.48 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.533 ' CD2' HG21 ' A' ' 33' ' ' ILE . 5.7 m-85 -99.45 109.85 22.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.582 0.813 . . . . 0.0 111.063 179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.0 pttt -123.54 114.89 20.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 46.5 t -114.92 138.61 50.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 0.0 108.293 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -123.47 122.85 39.28 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.595 HG22 ' HA ' ' A' ' 29' ' ' TYR . 18.2 pt -133.22 123.91 48.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 pp -137.2 119.78 16.02 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.939 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.5 mpt_? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -122.72 93.5 0.49 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -120.37 75.88 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 0.755 . . . . 0.0 110.297 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -129.44 168.59 16.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.51 125.06 52.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 89.2 m-85 -114.25 112.9 23.86 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' THR . . . . . 0.462 HG22 ' O ' ' A' ' 7' ' ' THR . 16.2 m -118.15 65.88 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.374 1.047 . . . . 0.0 110.475 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.407 ' HB ' ' HD2' ' A' ' 9' ' ' DPR . 30.7 m -121.48 156.35 25.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.575 1.172 . . . . 0.0 109.255 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' DPR . . . . . 0.407 ' HD2' ' HB ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 95.92 6.82 59.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -108.29 139.62 42.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.598 0.822 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 73.6 p -107.31 109.54 21.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.33 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.481 ' HA ' ' O ' ' A' ' 21' ' ' LYS . . . -122.2 129.94 52.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -124.99 158.62 33.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -116.01 110.14 18.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.221 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.694 ' O ' HG12 ' A' ' 19' ' ' VAL . 1.3 m -111.31 106.72 15.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.459 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -139.73 18.76 2.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' VAL . . . . . 0.694 HG12 ' O ' ' A' ' 16' ' ' THR . 4.6 p -109.15 151.2 11.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.402 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -110.98 125.05 53.31 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.481 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -120.6 114.22 21.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.235 -179.936 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.543 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 7.9 m95 -120.83 120.29 35.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 107.984 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.7 m170 -117.07 128.49 55.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.654 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.518 ' CE1' ' HD2' ' A' ' 11' ' ' ARG . 31.4 m-85 -115.31 96.9 5.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.967 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 93.8 t -115.79 100.72 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -136.71 96.01 3.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.366 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -99.84 1.48 56.68 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.51 1.131 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -90.87 113.55 25.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 110.96 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 29.3 mttt -121.78 97.47 5.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 12.2 m -119.36 92.69 3.86 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.554 1.159 . . . . 0.0 108.28 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.01 132.25 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.594 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.6 pt -121.38 141.95 39.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.428 HD22 ' HA ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -119.58 98.91 6.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.331 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.964 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 55.67 -144.64 33.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -118.54 118.13 30.87 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.43 0.724 . . . . 0.0 110.302 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 1.4 m -122.86 171.17 9.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 108.284 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.7 144.96 43.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.236 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 13.4 m-85 -122.16 135.49 54.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.953 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 17.1 m -113.52 84.38 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.411 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 3.9 p -117.75 129.12 74.66 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 99.94 6.41 54.14 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.483 1.114 . . . . 0.0 110.944 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CE1' ' B' ' 24' ' ' PHE . 8.7 mmp_? -102.8 143.48 32.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 0.807 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.5 m -90.01 86.55 6.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.371 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.443 ' HB2' ' HA ' ' B' ' 22' ' ' TRP . . . -107.75 140.64 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.248 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.0 pp -126.49 165.34 19.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 109.306 179.923 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -97.62 113.33 25.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.778 ' O ' HG22 ' B' ' 19' ' ' VAL . 17.7 m -107.04 93.41 4.54 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.575 1.172 . . . . 0.0 110.374 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.431 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.86 16.63 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.276 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.778 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -117.52 162.66 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.341 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.02 122.44 47.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.59 122.22 46.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.241 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.443 ' HA ' ' HB2' ' B' ' 13' ' ' ALA . 11.5 m0 -107.95 113.12 26.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.1 t-80 -108.91 125.15 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.595 1.185 . . . . 0.0 109.654 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.543 ' CE1' ' HG3' ' B' ' 11' ' ' ARG . 8.2 m-30 -111.11 127.49 55.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.587 ' O ' HG13 ' B' ' 25' ' ' VAL . 2.9 p -126.76 107.33 16.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.49 87.31 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.49 -3.68 35.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.464 1.103 . . . . 0.0 110.96 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.594 ' CE2' HD13 ' A' ' 33' ' ' ILE . 3.9 m-85 -90.57 126.97 36.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 0.764 . . . . 0.0 111.098 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -118.15 104.85 11.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.224 -179.876 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' A' ' 31' ' ' CYS . 42.4 t -113.58 103.85 11.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 108.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -116.14 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 10.4 pt -126.59 160.36 34.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 pp -112.12 131.52 55.4 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.218 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -41.29 -88.15 0.01 OUTLIER Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.417 1.073 . . . . 0.0 111.006 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.448 ' O ' ' HG2' ' A' ' 3' ' ' GLU . 3.0 pm0 -121.52 109.66 15.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 0.748 . . . . 0.0 110.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -126.41 172.65 9.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.911 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.488 ' HG2' HD11 ' A' ' 14' ' ' LEU . 51.4 mtpt -111.11 124.86 53.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -113.76 106.94 15.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.422 1.076 . . . . 0.0 110.922 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 58.7 p -122.72 86.13 2.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 110.369 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.406 ' HA ' ' HD2' ' A' ' 9' ' ' DPR . 67.3 t -105.21 102.09 13.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 0.0 109.382 179.92 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' DPR . . . . . 0.406 ' HD2' ' HA ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -128.03 9.53 6.69 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.602 1.189 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.465 ' HG3' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -102.12 101.79 12.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 0.759 . . . . 0.0 110.311 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.9 p -103.98 100.61 10.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.399 1.062 . . . . 0.0 110.484 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.481 ' CB ' ' HA ' ' A' ' 22' ' ' TRP . . . -117.55 144.97 44.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.224 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.488 HD11 ' HG2' ' A' ' 5' ' ' LYS . 0.2 OUTLIER -126.4 178.75 5.66 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.921 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 94.5 m-20 -112.68 120.16 40.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.586 HG21 ' HD3' ' A' ' 21' ' ' LYS . 3.1 t -121.3 110.11 15.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' DPR . . . . . 0.444 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.36 15.34 3.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 33.0 m -121.78 167.19 15.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -110.81 129.98 55.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 110.346 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LYS . . . . . 0.586 ' HD3' HG21 ' A' ' 16' ' ' THR . 31.6 mtpt -117.81 119.95 36.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.364 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.481 ' HA ' ' CB ' ' A' ' 13' ' ' ALA . 16.2 m95 -106.37 124.95 50.38 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.923 -1.14 . . . . 0.0 107.923 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 m-70 -113.34 136.38 52.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' PHE . . . . . 0.465 ' CE2' ' HG3' ' A' ' 11' ' ' ARG . 61.4 m-85 -128.05 119.89 26.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' VAL . . . . . 0.828 HG12 ' HD3' ' A' ' 27' ' ' DPR . 84.6 t -123.69 108.88 21.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.77 72.41 1.21 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' DPR . . . . . 0.828 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.69 -7.03 42.87 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' TYR . . . . . 0.492 ' HA ' HG22 ' B' ' 33' ' ' ILE . 4.1 m-85 -99.88 104.24 15.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 0.739 . . . . 0.0 111.041 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -110.56 115.23 29.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 99.5 m -109.97 117.72 34.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 108.298 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLU . . . . . 0.476 ' O ' ' HG3' ' A' ' 32' ' ' GLU . 9.9 pt-20 -114.0 125.66 54.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.204 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.471 HG22 ' HA ' ' B' ' 29' ' ' TYR . 36.1 pt -128.43 130.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 12.3 tp -114.25 111.4 21.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.364 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.217 -179.882 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -155.74 -97.38 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.127 . . . . 0.0 111.017 179.882 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -118.83 87.72 2.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.31 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 4' ' ' CYS . . . . . 0.417 ' O ' HD23 ' B' ' 14' ' ' LEU . 0.0 OUTLIER -118.81 137.47 53.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.345 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 28.6 pttt -115.75 136.21 53.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.371 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -117.32 116.93 28.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.968 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 13.7 m -116.64 105.13 12.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 8' ' ' VAL . . . . . 0.55 ' O ' HG13 ' B' ' 8' ' ' VAL . 12.9 p -106.41 99.29 8.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 9' ' ' DPR . . . . . 0.404 ' HD2' ' HA ' ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -132.89 2.96 4.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.55 1.156 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 11' ' ' ARG . . . . . 0.669 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 15.9 ttm180 -101.86 118.06 36.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 0.777 . . . . 0.0 110.375 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.9 t -100.84 122.32 43.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 13' ' ' ALA . . . . . 0.519 ' HB2' ' CG ' ' B' ' 22' ' ' TRP . . . -128.83 146.71 50.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.919 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 14' ' ' LEU . . . . . 0.417 HD23 ' O ' ' B' ' 4' ' ' CYS . 0.4 OUTLIER -120.42 166.67 13.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 53.2 t-20 -116.81 112.47 21.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.35 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 16' ' ' THR . . . . . 0.453 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 3.7 m -106.84 96.91 6.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.378 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 17' ' ' DPR . . . . . 0.453 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -135.09 14.64 3.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.384 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 76.7 t -112.43 145.35 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 25.1 mm-40 -106.68 121.38 44.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.78 116.92 26.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.221 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 22' ' ' TRP . . . . . 0.519 ' CG ' ' HB2' ' B' ' 13' ' ' ALA . 10.2 m0 -110.75 121.61 45.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 108.002 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 41.4 m-70 -111.89 145.23 39.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 109.56 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 24' ' ' PHE . . . . . 0.669 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -137.89 113.91 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 25' ' ' VAL . . . . . 0.584 HG22 ' HD3' ' B' ' 27' ' ' DPR . 8.2 p -122.05 113.12 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -124.8 74.54 1.35 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 27' ' ' DPR . . . . . 0.584 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.03 -9.97 33.21 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.543 1.152 . . . . 0.0 110.964 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 29' ' ' TYR . . . . . 0.471 ' HA ' HG22 ' A' ' 33' ' ' ILE . 3.7 m-85 -107.11 99.9 9.42 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 0.732 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 30' ' ' LYS . . . . . 0.443 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 1.2 ptmt -115.03 131.04 57.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 38.6 m -110.49 133.37 53.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.348 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -110.74 112.67 24.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 110.268 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 33' ' ' ILE . . . . . 0.492 HG22 ' HA ' ' A' ' 29' ' ' TYR . 13.4 pt -134.43 132.67 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.643 HD22 ' O ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.93 157.9 26.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 179.998 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.618 0.247 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.607 ' O ' HG23 ' A' ' 7' ' ' THR . 8.1 t -112.5 102.7 10.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.365 1.041 . . . . 0.0 110.331 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.576 ' O ' HG13 ' A' ' 8' ' ' VAL . 12.4 p . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.261 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.001 -0.84 . . . . 0.0 111.001 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.479 ' HB3' ' CZ3' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -107.79 110.51 22.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 0.72 . . . . 0.0 110.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.499 HG23 ' O ' ' A' ' 12' ' ' THR . 8.8 t -98.4 109.4 22.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.343 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.01 138.62 51.45 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.591 1.182 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.13 148.67 47.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 49.0 t30 -97.03 113.83 25.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 18.9 m . . . . . 0 C--N 1.324 -0.538 0 O-C-N 124.499 1.124 . . . . 0.0 110.505 179.917 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.455 -0.205 0 N-CA-C 109.228 -0.656 . . . . 0.0 109.228 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 93.8 t -117.74 132.56 67.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -96.58 117.09 30.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.72 125.13 50.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.503 ' HB2' HD11 ' A' ' 33' ' ' ILE . 5.8 m95 -112.53 125.5 54.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 108.009 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.0 t60 -118.36 140.17 50.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.421 1.075 . . . . 0.0 109.551 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.411 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 51.4 m-85 -126.71 120.06 28.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.519 ' O ' HG13 ' A' ' 25' ' ' VAL . 5.7 p -126.21 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.158 . . . . 0.0 109.259 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.054 0 N-CA-C 110.942 -0.863 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.553 ' CE2' HD13 ' B' ' 33' ' ' ILE . 3.6 m-85 -98.83 94.54 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 0.783 . . . . 0.0 110.97 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.411 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -114.03 102.98 10.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.256 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 20.3 t -105.82 130.08 53.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.586 1.179 . . . . 0.0 108.282 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.17 131.62 53.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.539 HD12 ' CZ ' ' B' ' 29' ' ' TYR . 25.2 pt -125.26 141.57 44.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.306 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -116.58 104.08 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.235 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.354 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.857 ' HB3' HD12 ' B' ' 14' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.54 159.15 24.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.923 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.7 p -120.82 123.87 43.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.631 1.207 . . . . 0.0 110.38 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . 0.531 HG23 ' O ' ' B' ' 8' ' ' VAL . 34.4 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 109.306 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.998 0 N-CA-C 111.039 -0.824 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.605 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -120.95 141.18 50.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 0.0 110.332 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.2 m -106.82 119.82 40.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.63 125.14 50.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.408 1.067 . . . . 0.0 109.314 -179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . 0.857 HD12 ' HB3' ' B' ' 5' ' ' LYS . 7.3 tt -121.79 152.85 39.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -100.63 114.65 28.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.623 1.202 . . . . 0.0 109.329 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.762 ' O ' HG12 ' B' ' 19' ' ' VAL . 3.1 m . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.364 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.762 HG12 ' O ' ' B' ' 16' ' ' THR . 5.5 p -114.36 158.75 14.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.329 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -110.92 122.65 48.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.627 1.205 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -114.32 127.91 56.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.396 1.06 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.605 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 2.9 m95 -117.15 114.48 23.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 0.0 108.023 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -102.2 123.7 46.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.555 1.159 . . . . 0.0 109.578 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.586 ' CZ ' ' HD2' ' B' ' 11' ' ' ARG . 0.2 OUTLIER -115.82 119.16 35.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.413 1.071 . . . . 0.0 111.019 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 90.6 t -130.83 111.49 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.273 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.981 -0.848 . . . . 0.0 110.981 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.539 ' CZ ' HD12 ' A' ' 33' ' ' ILE . 4.1 m-30 -101.97 111.36 23.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 0.0 110.93 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 21.2 mttp -115.58 116.5 28.24 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.576 1.173 . . . . 0.0 109.337 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . 0.47 ' HB2' ' CB ' ' B' ' 24' ' ' PHE . 59.8 m -106.6 134.1 50.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 108.252 -179.9 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 46.3 mt-10 -118.34 119.0 33.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.553 HD13 ' CE2' ' A' ' 29' ' ' TYR . 39.0 mt -115.86 134.84 57.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 pp -124.26 101.84 7.39 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.968 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 94.8 m-85 . . . . . 0 N--CA 1.454 -0.256 0 CA-C-O 120.53 0.205 . . . . 0.0 110.942 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.428 ' HA ' ' O ' ' A' ' 11' ' ' ARG . 10.2 t -111.56 120.53 42.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.48 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 51.9 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.59 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.8 OUTLIER -89.57 117.65 28.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 110.236 -179.935 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 50.2 p -83.8 113.51 20.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.39 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.546 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -133.43 142.19 48.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -143.48 166.01 25.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.29 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 23.5 t30 -99.58 115.18 28.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.433 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.747 ' O ' HG22 ' A' ' 19' ' ' VAL . 2.9 m . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.886 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.747 HG22 ' O ' ' A' ' 16' ' ' THR . 34.7 m -118.4 171.5 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.47 132.43 55.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.775 ' HE3' HD11 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -124.09 104.39 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.177 . . . . 0.0 109.342 179.941 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.59 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 8.7 m95 -112.61 117.46 32.35 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -108.58 129.92 55.31 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.441 1.088 . . . . 0.0 109.727 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.423 ' HB2' ' O ' ' A' ' 31' ' ' CYS . 58.7 m-85 -121.11 88.45 2.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 110.952 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.614 HG23 ' O ' ' A' ' 25' ' ' VAL . 33.6 m -116.65 79.25 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.036 -0.826 . . . . 0.0 111.036 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.779 ' CE2' HD13 ' B' ' 33' ' ' ILE . 4.3 m-85 -85.09 100.38 11.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.404 0.708 . . . . 0.0 110.972 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.83 90.29 3.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.448 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 56.1 m -110.39 125.25 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.363 1.039 . . . . 0.0 108.368 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -110.76 107.18 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 4.8 mm -104.33 119.15 52.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.775 HD11 ' HE3' ' A' ' 21' ' ' LYS . 3.2 mm? -117.78 67.22 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.381 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 109.305 -179.95 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 87.6 m-85 -114.95 123.11 48.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 111.047 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 2.7 m -119.03 83.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 110.411 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 13.0 p . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.967 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 110.978 -0.849 . . . . 0.0 110.978 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.608 ' HD2' ' CD2' ' B' ' 24' ' ' PHE . 35.2 ttt180 -95.08 129.72 42.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.397 0.704 . . . . 0.0 110.379 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.3 m -96.35 104.33 16.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.502 ' CB ' ' CG ' ' B' ' 22' ' ' TRP . . . -123.01 138.88 54.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 mp -124.16 174.3 7.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.5 p-10 -112.04 116.54 30.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.547 ' O ' HG22 ' B' ' 19' ' ' VAL . 74.1 p . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.368 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.547 HG22 ' O ' ' B' ' 16' ' ' THR . 19.5 m -118.58 163.58 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.498 HE21 ' HB3' ' B' ' 35' ' ' ALA . 18.0 pt20 -110.25 131.8 54.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.343 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.555 ' O ' ' HG3' ' B' ' 21' ' ' LYS . 0.0 OUTLIER -123.87 118.61 27.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.502 ' CG ' ' CB ' ' B' ' 13' ' ' ALA . 12.3 m95 -116.96 118.92 33.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.079 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.419 ' CD2' ' C ' ' B' ' 23' ' ' HIS . 0.0 OUTLIER -112.17 137.38 50.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.655 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.608 ' CD2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -131.11 113.61 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 -179.897 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.715 HG23 ' HG3' ' B' ' 30' ' ' LYS . 8.9 p -121.41 122.51 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.416 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.97 0 N-CA-C 110.969 -0.852 . . . . 0.0 110.969 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -96.08 95.79 8.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.533 0.784 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . 0.715 ' HG3' HG23 ' B' ' 25' ' ' VAL . 0.4 OUTLIER -111.81 116.43 30.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . 0.455 ' O ' ' NH2' ' B' ' 11' ' ' ARG . 8.6 t -124.23 112.48 17.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.411 1.069 . . . . 0.0 108.322 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -111.02 127.99 55.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 1.138 . . . . 0.0 110.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.779 HD13 ' CE2' ' A' ' 29' ' ' TYR . 59.1 mt -133.76 111.39 15.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.639 HD22 ' C ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.64 143.32 46.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . 0.498 ' HB3' HE21 ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.451 0.167 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 86.1 m -114.57 125.11 53.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.2 t . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.237 -179.952 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.961 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.546 ' NE ' ' CE2' ' A' ' 24' ' ' PHE . 9.2 ttm180 -112.08 124.77 53.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 0.747 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -103.46 131.71 50.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.615 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -138.92 163.57 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 pp -141.99 165.57 27.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 0.0 109.297 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.18 132.57 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.363 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.536 ' O ' HG22 ' A' ' 19' ' ' VAL . 4.2 m . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.572 1.17 . . . . 0.0 110.392 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.536 HG22 ' O ' ' A' ' 16' ' ' THR . 28.2 m -100.62 153.59 4.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 71.7 mt-30 -118.4 143.67 46.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.231 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.39 131.94 45.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.615 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 22.1 m95 -124.63 125.09 43.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 107.96 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 21.2 t60 -112.23 129.84 56.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.081 . . . . 0.0 109.54 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CE2' ' NE ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -117.42 128.53 55.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 44.6 t -127.18 110.67 23.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.312 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.046 0 N-CA-C 110.925 -0.87 . . . . 0.0 110.925 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -85.91 128.82 34.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 0.764 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -111.14 104.68 13.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 24' ' ' PHE . 1.6 m -111.41 107.24 16.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.06 . . . . 0.0 108.29 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.86 131.46 56.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 110.357 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' HB3' ' B' ' 29' ' ' TYR . 3.7 pt -121.1 158.25 23.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.257 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -116.76 99.82 7.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.218 -179.902 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.113 . . . . 0.0 109.219 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.814 ' CB ' ' HA ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . 0.474 ' N ' ' HD3' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -160.6 175.91 12.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.197 . . . . 0.0 110.987 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . 0.404 HG23 ' C ' ' B' ' 11' ' ' ARG . 23.2 m -123.66 133.54 53.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 110.402 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . 0.451 ' O ' ' HG2' ' B' ' 11' ' ' ARG . 41.4 t . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.566 1.167 . . . . 0.0 109.281 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.933 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.656 ' HB2' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -97.25 123.6 41.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 0.735 . . . . 0.0 110.308 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 54.8 m -75.13 112.75 11.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.435 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.489 ' O ' ' HB3' ' B' ' 5' ' ' LYS . . . -116.86 126.21 52.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . 0.814 ' HA ' ' CB ' ' B' ' 5' ' ' LYS . 8.8 mt -124.94 154.73 40.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.09 . . . . 0.0 109.338 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 -102.92 112.97 26.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.386 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 9.5 m . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.469 179.98 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 84.2 t -122.5 138.98 50.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -94.51 118.24 31.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 110.318 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? -107.32 123.52 48.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.597 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 7.3 m95 -115.69 112.22 21.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 107.921 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.433 ' C ' ' CD1' ' B' ' 24' ' ' PHE . 0.4 OUTLIER -115.44 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.093 . . . . 0.0 109.535 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.656 ' CD1' ' HB2' ' B' ' 11' ' ' ARG . 1.3 m-85 -124.69 109.64 13.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.591 HG13 ' O ' ' B' ' 25' ' ' VAL . 11.4 p -119.32 88.21 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.6 1.188 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.053 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.673 ' HB3' HG22 ' A' ' 33' ' ' ILE . 21.1 m-85 -119.85 166.27 13.51 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 0.781 . . . . 0.0 110.96 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . 0.477 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 10.0 tttm -133.28 110.74 10.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.362 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 26.9 t -108.96 121.89 46.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 108.251 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -109.48 131.81 54.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 9.7 pt -130.72 157.9 43.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mp -109.94 130.95 55.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 109.243 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 . . . . . 0 N--CA 1.454 -0.242 0 CA-C-O 120.508 0.194 . . . . 0.0 110.9 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.409 ' O ' HG23 ' A' ' 7' ' ' THR . 1.9 t -122.63 103.2 8.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 110.444 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.415 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 75.2 t . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 109.264 -179.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.044 0 N-CA-C 110.939 -0.864 . . . . 0.0 110.939 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 24' ' ' PHE . 14.2 ptt180 -98.55 119.87 38.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 0.74 . . . . 0.0 110.358 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.9 m -89.74 135.04 33.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.142 . . . . 0.0 110.386 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.636 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -144.14 138.44 28.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.262 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 2.7 mp -122.16 176.91 5.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -110.53 112.67 24.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.304 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.834 ' O ' HG22 ' A' ' 19' ' ' VAL . 7.4 m . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.258 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.834 HG22 ' O ' ' A' ' 16' ' ' THR . 32.9 m -114.11 175.1 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -116.2 125.45 52.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.8 OUTLIER -113.72 97.08 6.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 109.221 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.636 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 25.8 m95 -110.7 120.88 43.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 108.071 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 5.9 p80 -120.25 125.2 47.53 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.6 1.188 . . . . 0.0 109.56 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.56 ' CD2' ' HB3' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -123.84 114.25 19.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.08 . . . . 0.0 111.002 179.934 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 98.3 t -126.55 104.25 12.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.538 1.149 . . . . 0.0 109.399 179.881 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 0.0 109.246 -179.913 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.865 ' HA ' HG22 ' B' ' 33' ' ' ILE . 6.1 m-85 -90.72 95.88 10.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 0.0 110.999 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -106.01 111.63 24.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.2 m -119.88 84.04 2.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 108.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -109.95 135.31 51.0 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.455 1.097 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.602 HG21 ' CD2' ' B' ' 29' ' ' TYR . 1.5 pt -129.23 139.97 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.748 HD13 ' N ' ' A' ' 34' ' ' LEU . 0.0 OUTLIER -115.94 56.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.279 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.64 ' HA ' HD12 ' B' ' 14' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . 0.408 ' N ' ' HG2' ' B' ' 5' ' ' LYS . 4.7 t80 -116.42 106.62 13.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.2 m -116.73 93.33 4.16 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.449 1.093 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.993 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.995 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.469 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -104.7 112.34 25.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 0.745 . . . . 0.0 110.277 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . 0.552 HG22 ' NE2' ' B' ' 23' ' ' HIS . 8.2 m -104.79 107.52 18.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.0 145.93 49.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . 0.64 HD12 ' HA ' ' B' ' 5' ' ' LYS . 1.0 OUTLIER -123.64 158.19 32.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 82.3 m-20 -116.47 87.0 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.523 ' O ' HG12 ' B' ' 19' ' ' VAL . 10.1 t . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.231 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.523 HG12 ' O ' ' B' ' 16' ' ' THR . 2.1 p -111.53 159.69 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.411 ' HB3' ' HB3' ' B' ' 35' ' ' ALA . 0.0 OUTLIER -95.1 111.14 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.084 . . . . 0.0 110.348 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.4 tttt -113.64 104.65 12.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 17.8 m95 -111.74 113.72 26.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.08 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.552 ' NE2' HG22 ' B' ' 12' ' ' THR . 8.6 p-80 -116.28 131.31 56.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.469 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 15.4 m-85 -120.6 120.59 36.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.444 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.9 m -120.02 110.12 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 29.7 tp . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.976 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 111.021 -0.831 . . . . 0.0 111.021 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.602 ' CD2' HG21 ' A' ' 33' ' ' ILE . 4.4 m-85 -85.44 119.6 25.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 0.791 . . . . 0.0 110.968 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.72 106.83 14.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 12.1 m -117.55 107.66 14.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 108.279 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -116.37 131.91 56.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.865 HG22 ' HA ' ' A' ' 29' ' ' TYR . 20.9 pt -134.74 134.49 53.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.8 tp -113.6 120.43 40.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . 0.411 ' HB3' ' HB3' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 . . . . . 0 N--CA 1.452 -0.354 0 CA-C-O 120.461 0.172 . . . . 0.0 111.003 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.3 m -107.08 98.22 7.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 7.1 t . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 179.991 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.109 0 N-CA-C 110.925 -0.87 . . . . 0.0 110.925 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.553 ' HD3' ' CD2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -80.31 117.38 21.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 0.809 . . . . 0.0 110.367 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p -70.1 110.49 5.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.327 -179.867 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.436 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -134.19 143.03 47.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.8 137.9 52.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -96.18 135.21 38.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.175 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.2 m . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.135 . . . . 0.0 110.376 179.981 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.1 t -101.8 137.41 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.3 pt20 -125.9 121.95 34.65 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 1.3 pttt -109.77 123.09 48.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.444 ' HB2' ' CG1' ' A' ' 33' ' ' ILE . 7.1 m95 -113.31 135.43 53.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.608 1.193 . . . . 0.0 107.993 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -128.07 115.92 19.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.527 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.553 ' CD2' ' HD3' ' A' ' 11' ' ' ARG . 10.9 m-85 -97.68 114.75 26.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.628 1.205 . . . . 0.0 110.965 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.677 ' C ' HD12 ' A' ' 26' ' ' LEU . 23.6 m -113.41 114.19 46.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . 0.677 HD12 ' C ' ' A' ' 25' ' ' VAL . 8.7 mp . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.962 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.523 ' CD2' HG21 ' B' ' 33' ' ' ILE . 4.6 m-85 -82.58 119.55 24.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 110.946 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -119.24 105.34 11.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.6 124.5 47.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -121.92 133.72 54.85 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.419 1.075 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.593 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.7 pt -124.81 144.47 34.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.75 118.68 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -123.5 147.84 46.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -179.897 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . 0.478 ' O ' HG23 ' B' ' 7' ' ' THR . 6.0 t -124.98 107.79 11.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.437 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . 0.404 ' O ' ' HG2' ' B' ' 11' ' ' ARG . 1.7 p . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.11 . . . . 0.0 109.275 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.993 0 N-CA-C 110.996 -0.842 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.558 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.1 OUTLIER -99.03 116.77 32.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 0.0 110.27 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . 0.407 ' H ' HG22 ' B' ' 12' ' ' THR . 0.5 OUTLIER -84.18 114.56 21.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.379 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.449 ' HB1' ' CD1' ' B' ' 22' ' ' TRP . . . -128.33 150.03 50.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . 0.552 ' H ' HD13 ' B' ' 14' ' ' LEU . 0.0 OUTLIER -143.85 173.87 11.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.244 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -107.91 138.3 44.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' B' ' 19' ' ' VAL . 1.2 m . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.398 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' B' ' 16' ' ' THR . 5.0 m -119.26 152.6 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.13 148.61 24.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 110.242 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -135.05 128.36 32.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.558 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 9.0 m95 -123.46 122.24 37.74 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 2.9 t-160 -114.94 101.66 9.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.169 . . . . 0.0 109.587 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 33.1 m-85 -85.76 130.35 34.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -134.67 121.88 36.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tp . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.208 -179.964 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.932 0 N-CA-C 111.092 -0.803 . . . . 0.0 111.092 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.593 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.7 m-85 -103.32 112.73 25.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 0.753 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.86 122.82 40.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.4 t -111.41 134.71 52.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.088 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -118.67 122.46 42.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.523 HG21 ' CD2' ' A' ' 29' ' ' TYR . 14.6 pt -131.03 126.94 60.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 109.267 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -123.28 139.33 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.477 1.11 . . . . 0.0 109.396 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.392 0.139 . . . . 0.0 111.035 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 6.6 t -100.76 116.4 32.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 110.415 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 10.8 p . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.981 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 N-CA-C 110.982 -0.847 . . . . 0.0 110.982 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.508 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 1.6 ptp180 -86.36 92.91 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 0.757 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 27.3 p -63.85 136.28 57.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.522 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -150.7 140.7 22.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.645 HD23 ' N ' ' A' ' 15' ' ' ASN . 3.2 tt -123.59 153.76 40.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . 0.645 ' N ' HD23 ' A' ' 14' ' ' LEU . 9.1 m120 -130.41 104.13 7.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.524 ' HB ' HD21 ' A' ' 14' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.387 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.628 HG22 ' O ' ' A' ' 35' ' ' ALA . 0.6 OUTLIER -116.67 167.06 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -124.23 120.45 32.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.4 mtpp -117.87 121.82 41.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.566 1.166 . . . . 0.0 109.313 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.522 ' CD1' ' HB1' ' A' ' 13' ' ' ALA . 12.9 m95 -128.64 130.99 48.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 108.054 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.43 123.59 36.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.581 1.175 . . . . 0.0 109.592 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 48.7 m-85 -112.55 115.67 29.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.587 1.18 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . 0.475 HG23 ' HG3' ' A' ' 30' ' ' LYS . 1.1 p -124.71 125.45 69.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.2 tt . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.972 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.653 ' CE1' HD12 ' B' ' 33' ' ' ILE . 1.6 t80 -89.37 117.26 28.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 0.762 . . . . 0.0 110.942 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.475 ' HG3' HG23 ' A' ' 25' ' ' VAL . 0.2 OUTLIER -120.72 110.07 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.257 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.413 ' HA ' ' CB ' ' B' ' 31' ' ' CYS . 37.4 t -121.83 95.17 4.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.485 1.116 . . . . 0.0 108.269 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -108.38 141.44 40.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.527 HG21 ' CE1' ' B' ' 29' ' ' TYR . 29.0 mt -128.81 151.63 35.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.57 1.168 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.95 78.84 1.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . 0.628 ' O ' HG22 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.147 . . . . 0.0 109.299 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 tttm . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -113.64 145.79 40.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.2 p -123.26 101.65 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.384 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . 0.443 ' O ' ' HG2' ' B' ' 11' ' ' ARG . 1.8 p . . . . . 0 C--N 1.323 -0.564 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.996 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.593 ' HD2' ' CE2' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -103.13 107.41 18.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 0.0 110.294 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . 0.467 ' O ' ' HA ' ' B' ' 22' ' ' TRP . 40.6 p -52.65 116.21 2.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 110.39 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.58 111.12 23.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 1.153 . . . . 0.0 109.214 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -117.42 167.12 11.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.11 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -114.39 135.65 53.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.24 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.539 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.8 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.459 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.654 HG22 ' C ' ' B' ' 35' ' ' ALA . 5.0 p -70.83 154.03 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -108.88 120.4 42.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.01 139.79 45.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.467 ' HA ' ' O ' ' B' ' 12' ' ' THR . 0.0 OUTLIER -129.81 152.98 48.7 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.47 ' NE2' ' CB ' ' B' ' 32' ' ' GLU . 0.1 OUTLIER -119.92 136.19 54.61 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.604 1.19 . . . . 0.0 109.59 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.593 ' CE2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -117.66 110.61 18.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.402 1.064 . . . . 0.0 111.028 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.493 HG23 ' O ' ' B' ' 25' ' ' VAL . 23.3 m -125.55 89.24 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.337 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.532 1.1 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.527 ' CE1' HG21 ' A' ' 33' ' ' ILE . 4.8 m-85 -87.61 107.82 18.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 0.801 . . . . 0.0 111.004 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 9.6 pttp -118.35 87.04 2.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . 0.413 ' CB ' ' HA ' ' A' ' 31' ' ' CYS . 72.6 m -109.19 118.34 36.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.295 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . 0.47 ' CB ' ' NE2' ' B' ' 23' ' ' HIS . 6.0 pt-20 -108.77 133.42 52.86 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.427 1.079 . . . . 0.0 110.294 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.653 HD12 ' CE1' ' A' ' 29' ' ' TYR . 1.1 mm -118.17 139.07 46.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 tt -128.36 90.55 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . 0.654 ' C ' HG22 ' B' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 . . . . . 0 N--CA 1.454 -0.238 0 CA-C-O 120.56 0.219 . . . . 0.0 110.937 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.479 ' HA ' HG22 ' A' ' 12' ' ' THR . 8.9 t -115.69 130.22 56.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.341 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.441 ' O ' HG12 ' A' ' 8' ' ' VAL . 72.9 t . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.247 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.963 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.605 ' HD2' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -120.94 127.93 52.28 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 0.745 . . . . 0.0 110.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . 0.479 HG22 ' HA ' ' A' ' 7' ' ' THR . 44.6 p -119.56 143.01 47.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.562 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -134.74 142.79 46.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -116.19 159.07 22.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 22.6 m120 -115.8 90.65 3.39 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.501 1.126 . . . . 0.0 109.246 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.733 ' O ' HG22 ' A' ' 19' ' ' VAL . 8.8 t . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.436 179.896 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.379 -0.6 . . . . 0.0 109.379 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 16' ' ' THR . 34.3 m -117.26 172.46 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -102.14 113.22 26.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.628 1.205 . . . . 0.0 110.302 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.428 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -111.41 98.09 7.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.574 1.171 . . . . 0.0 109.344 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.562 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 17.9 m95 -107.28 125.78 51.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 107.991 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 80.9 t60 -116.05 116.91 28.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.388 1.055 . . . . 0.0 109.598 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.605 ' CE2' ' HD2' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -130.7 117.41 19.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 91.1 t -126.13 122.55 61.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.946 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.992 0 N-CA-C 111.069 -0.812 . . . . 0.0 111.069 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.65 ' CD1' HD12 ' B' ' 33' ' ' ILE . 2.3 t80 -108.78 103.35 12.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 0.795 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.1 pttm -132.96 145.95 51.34 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.7 m -124.13 119.41 29.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 108.278 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.68 113.29 26.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 110.275 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.497 HG23 ' CD1' ' B' ' 29' ' ' TYR . 4.8 mm -102.06 99.67 8.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 109.415 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.768 HD21 ' HD2' ' B' ' 30' ' ' LYS . 0.0 OUTLIER -109.99 53.96 0.68 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -117.76 145.64 44.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 3.1 m -117.5 101.43 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.448 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . 0.493 ' O ' ' HG3' ' B' ' 11' ' ' ARG . 54.4 t . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.352 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.069 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.621 ' HD3' ' CE3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.07 159.56 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 0.0 110.287 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m -86.43 125.85 33.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.434 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.768 ' HA ' ' HB3' ' B' ' 22' ' ' TRP . . . -119.66 129.81 54.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.28 146.32 46.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 28.3 t30 -111.81 107.41 16.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.261 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 23.3 m . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.388 1.055 . . . . 0.0 110.399 179.94 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.285 -0.635 . . . . 0.0 109.285 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 52.8 t -114.41 145.9 19.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . 0.418 ' O ' ' C ' ' B' ' 35' ' ' ALA . 0.5 OUTLIER -113.63 108.5 17.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.581 ' HG3' HD12 ' B' ' 34' ' ' LEU . 4.4 tmtt? -123.62 123.87 41.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.768 ' HB3' ' HA ' ' B' ' 13' ' ' ALA . 40.2 p-90 -135.36 161.77 34.48 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.483 1.114 . . . . 0.0 107.998 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 10.7 p-80 -133.86 111.39 10.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.535 ' CG ' ' HB3' ' B' ' 11' ' ' ARG . 0.8 OUTLIER -93.55 131.26 38.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.993 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.537 HG12 ' HG2' ' B' ' 30' ' ' LYS . 35.6 m -118.59 124.67 73.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.553 ' O ' HD23 ' B' ' 26' ' ' LEU . 5.6 tt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.584 1.178 . . . . 0.0 109.341 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . 0.573 ' O ' HD22 ' A' ' 34' ' ' LEU . . . . . . . . 0 CA--C 1.531 1.056 0 N-CA-C 111.023 -0.831 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.497 ' CD1' HG23 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -98.87 110.62 23.19 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.564 0.802 . . . . 0.0 111.049 179.907 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . 0.768 ' HD2' HD21 ' A' ' 34' ' ' LEU . 8.5 mttp -112.58 147.38 36.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.274 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 3.1 m -140.87 127.9 20.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 108.235 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . 0.485 ' O ' HD13 ' B' ' 33' ' ' ILE . 31.5 mt-10 -117.87 111.87 19.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.218 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.65 HD12 ' CD1' ' A' ' 29' ' ' TYR . 7.1 mm -117.02 119.03 60.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.581 HD12 ' HG3' ' B' ' 21' ' ' LYS . 0.6 OUTLIER -114.41 67.92 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . 0.418 ' C ' ' O ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 CA-C-O 120.427 0.156 . . . . 0.0 111.024 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 37.8 m -128.42 111.37 13.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.577 1.173 . . . . 0.0 110.35 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.408 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 72.8 t . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.02 0 N-CA-C 110.961 -0.855 . . . . 0.0 110.961 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.408 ' HG2' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -116.66 107.31 14.53 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 45.9 m -87.41 131.11 34.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.4 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.455 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -132.97 133.17 42.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.233 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -125.78 176.23 7.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.393 179.875 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 25.4 t30 -108.67 116.91 32.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.077 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' A' ' 19' ' ' VAL . 14.5 m . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.305 -179.897 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' A' ' 16' ' ' THR . 7.6 m -123.55 152.54 28.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.213 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -91.83 139.95 30.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.55 111.54 14.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.455 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 12.8 m95 -113.91 130.64 56.48 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.3 t-160 -123.88 119.59 30.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.621 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.404 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 38.5 m-85 -110.04 117.51 33.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.092 . . . . 0.0 111.022 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.4 t -127.52 112.29 27.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 14.8 mt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.932 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.933 0 N-CA-C 111.014 -0.834 . . . . 0.0 111.014 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.595 ' HA ' HG22 ' B' ' 33' ' ' ILE . 3.3 m-85 -99.91 110.53 22.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 110.99 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -121.05 115.39 23.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.274 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.401 ' O ' ' HB2' ' A' ' 24' ' ' PHE . 69.4 m -113.01 92.45 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 108.275 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -94.45 131.84 39.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.533 HG21 ' CD2' ' B' ' 29' ' ' TYR . 17.0 pt -128.51 141.06 47.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.92 80.43 1.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.259 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -104.05 143.81 32.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 110.964 -179.909 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.9 m -120.01 94.43 4.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.466 1.104 . . . . 0.0 110.344 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . 0.436 ' O ' ' NE ' ' B' ' 11' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.022 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.604 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -104.46 128.77 52.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 46.0 m -85.14 109.64 18.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.443 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.531 ' HB1' ' NE1' ' B' ' 22' ' ' TRP . . . -117.87 123.46 45.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.235 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -128.2 162.32 27.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.5 m-80 -103.05 114.02 27.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.692 ' O ' HG22 ' B' ' 19' ' ' VAL . 18.4 m . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.39 1.056 . . . . 0.0 110.371 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.692 HG22 ' O ' ' B' ' 16' ' ' THR . 16.4 m -116.9 152.65 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -97.77 129.97 44.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -116.68 112.91 21.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.604 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 6.2 m95 -122.15 114.61 21.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.583 1.177 . . . . 0.0 108.086 179.925 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 44.3 m-70 -111.24 131.08 55.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.616 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -117.05 123.93 48.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.94 121.58 52.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.014 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.533 ' CD2' HG21 ' A' ' 33' ' ' ILE . 5.7 m-85 -99.45 109.85 22.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.582 0.813 . . . . 0.0 111.063 179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.0 pttt -123.54 114.89 20.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 46.5 t -114.92 138.61 50.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 0.0 108.293 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -123.47 122.85 39.28 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.595 HG22 ' HA ' ' A' ' 29' ' ' TYR . 18.2 pt -133.22 123.91 48.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 pp -137.2 119.78 16.02 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.939 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 89.2 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.591 0.234 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . 0.462 HG22 ' O ' ' A' ' 7' ' ' THR . 16.2 m -118.15 65.88 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.374 1.047 . . . . 0.0 110.475 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.4 ' O ' ' CD ' ' A' ' 11' ' ' ARG . 30.7 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.575 1.172 . . . . 0.0 109.255 -179.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -108.29 139.62 42.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.598 0.822 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 73.6 p -107.31 109.54 21.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.33 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.481 ' HA ' ' O ' ' A' ' 21' ' ' LYS . . . -122.2 129.94 52.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -124.99 158.62 33.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -116.01 110.14 18.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.221 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.694 ' O ' HG12 ' A' ' 19' ' ' VAL . 1.3 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.459 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . 0.694 HG12 ' O ' ' A' ' 16' ' ' THR . 4.6 p -109.15 151.2 11.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.402 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -110.98 125.05 53.31 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.481 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -120.6 114.22 21.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.235 -179.936 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.543 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 7.9 m95 -120.83 120.29 35.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 107.984 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.7 m170 -117.07 128.49 55.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.654 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.518 ' CE1' ' HD2' ' A' ' 11' ' ' ARG . 31.4 m-85 -115.31 96.9 5.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.967 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 93.8 t -115.79 100.72 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.366 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.979 -0.849 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -90.87 113.55 25.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 110.96 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 29.3 mttt -121.78 97.47 5.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 12.2 m -119.36 92.69 3.86 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.554 1.159 . . . . 0.0 108.28 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.01 132.25 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.594 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.6 pt -121.38 141.95 39.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . 0.428 HD22 ' HA ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -119.58 98.91 6.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.331 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.964 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 13.4 m-85 -122.16 135.49 54.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.953 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 17.1 m -113.52 84.38 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.411 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 3.9 p . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.94 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.067 0 N-CA-C 110.944 -0.863 . . . . 0.0 110.944 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CE1' ' B' ' 24' ' ' PHE . 8.7 mmp_? -102.8 143.48 32.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 0.807 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.5 m -90.01 86.55 6.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.371 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.443 ' HB2' ' HA ' ' B' ' 22' ' ' TRP . . . -107.75 140.64 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.248 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.0 pp -126.49 165.34 19.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 109.306 179.923 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -97.62 113.33 25.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . 0.778 ' O ' HG22 ' B' ' 19' ' ' VAL . 17.7 m . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.575 1.172 . . . . 0.0 110.374 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . 0.778 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -117.52 162.66 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.341 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.02 122.44 47.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.59 122.22 46.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.241 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.443 ' HA ' ' HB2' ' B' ' 13' ' ' ALA . 11.5 m0 -107.95 113.12 26.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.1 t-80 -108.91 125.15 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.595 1.185 . . . . 0.0 109.654 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.543 ' CE1' ' HG3' ' B' ' 11' ' ' ARG . 8.2 m-30 -111.11 127.49 55.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.587 HG13 ' O ' ' B' ' 25' ' ' VAL . 2.9 p -126.76 107.33 16.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.957 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.594 ' CE2' HD13 ' A' ' 33' ' ' ILE . 3.9 m-85 -90.57 126.97 36.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 0.764 . . . . 0.0 111.098 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -118.15 104.85 11.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.224 -179.876 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' A' ' 31' ' ' CYS . 42.4 t -113.58 103.85 11.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 108.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -116.14 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 10.4 pt -126.59 160.36 34.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 pp -112.12 131.52 55.4 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.218 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.49 0.186 . . . . 0.0 110.922 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 58.7 p -122.72 86.13 2.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 110.369 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 67.3 t . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 0.0 109.382 179.92 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.009 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.465 ' HG3' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -102.12 101.79 12.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 0.759 . . . . 0.0 110.311 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.9 p -103.98 100.61 10.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.399 1.062 . . . . 0.0 110.484 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.481 ' CB ' ' HA ' ' A' ' 22' ' ' TRP . . . -117.55 144.97 44.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.224 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -126.4 178.75 5.66 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 94.5 m-20 -112.68 120.16 40.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' THR . . . . . 0.586 HG21 ' HD3' ' A' ' 21' ' ' LYS . 3.1 t . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.429 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 33.0 m -121.78 167.19 15.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -110.81 129.98 55.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 110.346 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' LYS . . . . . 0.586 ' HD3' HG21 ' A' ' 16' ' ' THR . 31.6 mtpt -117.81 119.95 36.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.364 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' TRP . . . . . 0.481 ' HA ' ' CB ' ' A' ' 13' ' ' ALA . 16.2 m95 -106.37 124.95 50.38 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.923 -1.14 . . . . 0.0 107.923 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 m-70 -113.34 136.38 52.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' PHE . . . . . 0.465 ' CE2' ' HG3' ' A' ' 11' ' ' ARG . 61.4 m-85 -128.05 119.89 26.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 84.6 t -123.69 108.88 21.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.979 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' TYR . . . . . 0.492 ' HA ' HG22 ' B' ' 33' ' ' ILE . 4.1 m-85 -99.88 104.24 15.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 0.739 . . . . 0.0 111.041 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -110.56 115.23 29.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 99.5 m -109.97 117.72 34.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 108.298 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' GLU . . . . . 0.476 ' O ' ' HG3' ' A' ' 32' ' ' GLU . 9.9 pt-20 -114.0 125.66 54.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.204 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' ILE . . . . . 0.471 HG22 ' HA ' ' B' ' 29' ' ' TYR . 36.1 pt -128.43 130.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 12.3 tp -114.25 111.4 21.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.364 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.217 -179.882 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 28.6 pttt . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 109.371 -0.603 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -117.32 116.93 28.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.968 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 13.7 m -116.64 105.13 12.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 8' ' ' VAL . . . . . 0.55 HG13 ' O ' ' B' ' 8' ' ' VAL . 12.9 p . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 110.975 -0.85 . . . . 0.0 110.975 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 11' ' ' ARG . . . . . 0.669 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 15.9 ttm180 -101.86 118.06 36.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 0.777 . . . . 0.0 110.375 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.9 t -100.84 122.32 43.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' ALA . . . . . 0.519 ' HB2' ' CG ' ' B' ' 22' ' ' TRP . . . -128.83 146.71 50.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.919 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.42 166.67 13.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 53.2 t-20 -116.81 112.47 21.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.35 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' THR . . . . . . . . . . . . . 3.7 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.378 -179.929 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.384 -0.599 . . . . 0.0 109.384 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 76.7 t -112.43 145.35 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 25.1 mm-40 -106.68 121.38 44.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.78 116.92 26.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.221 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' TRP . . . . . 0.519 ' CG ' ' HB2' ' B' ' 13' ' ' ALA . 10.2 m0 -110.75 121.61 45.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 108.002 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 41.4 m-70 -111.89 145.23 39.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 109.56 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' PHE . . . . . 0.669 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -137.89 113.91 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' VAL . . . . . 0.503 HG13 ' O ' ' B' ' 25' ' ' VAL . 8.2 p -122.05 113.12 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.988 0 N-CA-C 110.964 -0.855 . . . . 0.0 110.964 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' TYR . . . . . 0.471 ' HA ' HG22 ' A' ' 33' ' ' ILE . 3.7 m-85 -107.11 99.9 9.42 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 0.732 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' LYS . . . . . 0.443 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 1.2 ptmt -115.03 131.04 57.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 38.6 m -110.49 133.37 53.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.348 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -110.74 112.67 24.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 110.268 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 33' ' ' ILE . . . . . 0.492 HG22 ' HA ' ' A' ' 29' ' ' TYR . 13.4 pt -134.43 132.67 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.643 ' O ' HD22 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.93 157.9 26.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 179.998 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 ttt180 . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -56.38 -110.78 0.01 OUTLIER Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.567 1.167 . . . . 0.0 110.913 -179.928 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.9 tt0 -118.15 87.68 2.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 0.763 . . . . 0.0 110.347 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 26.0 p -118.32 176.87 5.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 0.0 108.334 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.2 pmtp? -116.25 141.62 47.91 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.12 . . . . 0.0 109.306 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -118.88 116.6 26.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 0.0 111.015 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.607 ' O ' HG23 ' A' ' 7' ' ' THR . 8.1 t -112.5 102.7 10.79 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.365 1.041 . . . . 0.0 110.331 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.576 ' O ' HG13 ' A' ' 8' ' ' VAL . 12.4 p -114.77 103.39 15.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.597 1.186 . . . . 0.0 109.261 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . 0.422 ' HD2' ' HA ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -134.41 12.67 4.62 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.608 1.193 . . . . 0.0 111.001 -179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.479 ' HB3' ' CZ3' ' A' ' 22' ' ' TRP . 0.0 OUTLIER -107.79 110.51 22.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 0.72 . . . . 0.0 110.304 -179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.499 HG23 ' O ' ' A' ' 12' ' ' THR . 8.8 t -98.4 109.4 22.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 0.0 110.343 -179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -117.01 138.62 51.45 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.591 1.182 . . . . 0.0 109.322 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.13 148.67 47.0 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 49.0 t30 -97.03 113.83 25.4 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.458 1.098 . . . . 0.0 109.327 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 18.9 m -108.85 89.05 2.88 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.499 1.124 . . . . 0.0 110.505 179.917 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -131.65 13.89 4.92 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.524 1.14 . . . . 0.0 109.228 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 93.8 t -117.74 132.56 67.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 0.0 109.29 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 -96.58 117.09 30.22 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -106.72 125.13 50.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.28 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.503 ' HB2' HD11 ' A' ' 33' ' ' ILE . 5.8 m95 -112.53 125.5 54.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 108.009 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 8.0 t60 -118.36 140.17 50.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.421 1.075 . . . . 0.0 109.551 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.411 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 51.4 m-85 -126.71 120.06 28.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.407 1.067 . . . . 0.0 110.999 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.589 HG22 ' HD3' ' A' ' 27' ' ' DPR . 5.7 p -126.21 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.504 1.128 . . . . 0.0 109.281 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -139.9 69.6 1.36 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.158 . . . . 0.0 109.259 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.589 ' HD3' HG22 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.93 -8.35 69.41 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.39 1.056 . . . . 0.0 110.942 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.553 ' CE2' HD13 ' B' ' 33' ' ' ILE . 3.6 m-85 -98.83 94.54 6.65 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 0.783 . . . . 0.0 110.97 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.411 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -114.03 102.98 10.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.256 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 20.3 t -105.82 130.08 53.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.586 1.179 . . . . 0.0 108.282 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -124.17 131.62 53.55 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.467 1.104 . . . . 0.0 110.297 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.539 HD12 ' CZ ' ' B' ' 29' ' ' TYR . 25.2 pt -125.26 141.57 44.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.306 -179.922 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -116.58 104.08 11.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.572 1.17 . . . . 0.0 109.235 -179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.425 1.078 . . . . 0.0 109.354 179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 15.0 mtt180 . . . . . 0 N--CA 1.452 -0.368 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 62.5 -178.57 5.3 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -117.7 108.2 15.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.521 0.777 . . . . 0.0 110.302 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 2.0 m -121.19 124.29 44.32 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.58 1.175 . . . . 0.0 108.31 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.857 ' HB3' HD12 ' B' ' 14' ' ' LEU . 0.5 OUTLIER -114.75 136.23 53.3 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.552 1.157 . . . . 0.0 109.281 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -118.54 159.15 24.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.988 -179.923 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.7 p -120.82 123.87 43.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.631 1.207 . . . . 0.0 110.38 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . 0.531 HG23 ' O ' ' B' ' 8' ' ' VAL . 34.4 m -131.14 105.44 10.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.566 1.166 . . . . 0.0 109.306 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . 0.421 ' HD2' ' HA ' ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -131.47 10.24 5.55 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.498 1.124 . . . . 0.0 111.039 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.605 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -120.95 141.18 50.92 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 0.0 110.332 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.2 m -106.82 119.82 40.37 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.515 1.134 . . . . 0.0 110.416 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.63 125.14 50.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.408 1.067 . . . . 0.0 109.314 -179.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . 0.857 HD12 ' HB3' ' B' ' 5' ' ' LYS . 7.3 tt -121.79 152.85 39.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.505 1.128 . . . . 0.0 109.263 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -100.63 114.65 28.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.623 1.202 . . . . 0.0 109.329 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.762 ' O ' HG12 ' B' ' 19' ' ' VAL . 3.1 m -107.36 92.04 3.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 110.364 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.429 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -134.77 15.54 3.62 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.458 1.099 . . . . 0.0 109.321 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.762 HG12 ' O ' ' B' ' 16' ' ' THR . 5.5 p -114.36 158.75 14.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.329 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -110.92 122.65 48.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.627 1.205 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -114.32 127.91 56.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.396 1.06 . . . . 0.0 109.349 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.605 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 2.9 m95 -117.15 114.48 23.75 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.531 1.144 . . . . 0.0 108.023 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -102.2 123.7 46.5 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.555 1.159 . . . . 0.0 109.578 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.586 ' CZ ' ' HD2' ' B' ' 11' ' ' ARG . 0.2 OUTLIER -115.82 119.16 35.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.413 1.071 . . . . 0.0 111.019 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.436 HG12 ' HD3' ' B' ' 27' ' ' DPR . 90.6 t -130.83 111.49 20.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 0.0 109.273 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -136.77 81.0 1.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.428 1.08 . . . . 0.0 109.282 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.436 ' HD3' HG12 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.51 -1.39 57.79 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.639 1.212 . . . . 0.0 110.981 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.539 ' CZ ' HD12 ' A' ' 33' ' ' ILE . 4.1 m-30 -101.97 111.36 23.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.543 0.79 . . . . 0.0 110.93 -179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 21.2 mttp -115.58 116.5 28.24 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.576 1.173 . . . . 0.0 109.337 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . 0.47 ' HB2' ' CB ' ' B' ' 24' ' ' PHE . 59.8 m -106.6 134.1 50.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 0.0 108.252 -179.9 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 46.3 mt-10 -118.34 119.0 33.3 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.328 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.553 HD13 ' CE2' ' A' ' 29' ' ' TYR . 39.0 mt -115.86 134.84 57.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.436 1.085 . . . . 0.0 109.376 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.3 pp -124.26 101.84 7.39 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.554 1.159 . . . . 0.0 109.251 -179.968 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.257 -0.275 . . . . 0.0 110.257 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -81.48 45.61 3.28 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.502 1.126 . . . . 0.0 110.913 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.8 mt-10 -154.44 35.09 0.41 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.503 0.767 . . . . 0.0 110.321 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m -152.48 167.4 28.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.49 1.119 . . . . 0.0 108.26 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.583 ' CB ' ' HA ' ' A' ' 14' ' ' LEU . 0.6 OUTLIER -111.15 -140.11 0.38 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.56 1.162 . . . . 0.0 109.368 179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.567 ' CG ' ' O ' ' A' ' 5' ' ' LYS . 94.8 m-85 -164.46 -179.85 6.26 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 0.0 110.942 179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.428 ' HA ' ' O ' ' A' ' 11' ' ' ARG . 10.2 t -111.56 120.53 42.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 0.0 110.408 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.675 HG13 ' HD2' ' A' ' 9' ' ' DPR . 51.9 t -129.07 140.25 49.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 0.0 109.27 179.945 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . 0.675 ' HD2' HG13 ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.416 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 121.17 -9.35 10.26 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.388 1.055 . . . . 0.0 111.022 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.59 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.8 OUTLIER -89.57 117.65 28.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.525 0.779 . . . . 0.0 110.236 -179.935 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 50.2 p -83.8 113.51 20.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.432 1.083 . . . . 0.0 110.39 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.546 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -133.43 142.19 48.2 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.488 1.118 . . . . 0.0 109.276 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.583 ' HA ' ' CB ' ' A' ' 5' ' ' LYS . 0.9 OUTLIER -143.48 166.01 25.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.559 1.162 . . . . 0.0 109.29 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 23.5 t30 -99.58 115.18 28.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.433 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.747 ' O ' HG22 ' A' ' 19' ' ' VAL . 2.9 m -103.4 100.04 9.9 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.498 1.124 . . . . 0.0 110.367 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.429 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -138.24 17.29 2.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 0.0 109.351 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.747 HG22 ' O ' ' A' ' 16' ' ' THR . 34.7 m -118.4 171.5 6.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.297 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.47 132.43 55.07 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.396 1.06 . . . . 0.0 110.301 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.775 ' HE3' HD11 ' A' ' 34' ' ' LEU . 0.0 OUTLIER -124.09 104.39 8.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.582 1.177 . . . . 0.0 109.342 179.941 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.59 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 8.7 m95 -112.61 117.46 32.35 Favored 'General case' 0 C--N 1.326 -0.418 0 N-CA-C 108.032 -1.099 . . . . 0.0 108.032 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -108.58 129.92 55.31 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.441 1.088 . . . . 0.0 109.727 179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.423 ' HB2' ' O ' ' A' ' 31' ' ' CYS . 58.7 m-85 -121.11 88.45 2.94 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.105 . . . . 0.0 110.952 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.614 HG23 ' O ' ' A' ' 25' ' ' VAL . 33.6 m -116.65 79.25 0.55 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.459 1.099 . . . . 0.0 109.294 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -117.76 85.79 2.4 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.416 1.072 . . . . 0.0 109.277 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.64 -4.45 57.05 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.554 1.159 . . . . 0.0 111.036 -179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.779 ' CE2' HD13 ' B' ' 33' ' ' ILE . 4.3 m-85 -85.09 100.38 11.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.404 0.708 . . . . 0.0 110.972 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.83 90.29 3.3 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.448 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 56.1 m -110.39 125.25 53.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.363 1.039 . . . . 0.0 108.368 179.941 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -110.76 107.18 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 4.8 mm -104.33 119.15 52.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.543 1.152 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.775 HD11 ' HE3' ' A' ' 21' ' ' LYS . 3.2 mm? -117.78 67.22 0.75 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.42 1.075 . . . . 0.0 109.381 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 0.0 109.305 -179.95 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.331 -0.248 . . . . 0.0 110.331 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 115.43 -71.89 0.25 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.519 1.137 . . . . 0.0 110.978 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 89.5 mt-10 -117.66 113.26 21.64 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 0.735 . . . . 0.0 110.28 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -121.6 130.26 53.38 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.443 1.089 . . . . 0.0 108.336 179.937 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.54 128.1 55.74 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.6 1.188 . . . . 0.0 109.319 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 87.6 m-85 -114.95 123.11 48.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.427 1.08 . . . . 0.0 111.047 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 2.7 m -119.03 83.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.529 1.143 . . . . 0.0 110.411 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 13.0 p -117.63 132.21 68.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 105.43 3.8 40.72 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.565 1.166 . . . . 0.0 110.978 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.608 ' HD2' ' CD2' ' B' ' 24' ' ' PHE . 35.2 ttt180 -95.08 129.72 42.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.397 0.704 . . . . 0.0 110.379 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.3 m -96.35 104.33 16.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.467 1.105 . . . . 0.0 110.413 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.502 ' CB ' ' CG ' ' B' ' 22' ' ' TRP . . . -123.01 138.88 54.57 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 4.1 mp -124.16 174.3 7.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 18.5 p-10 -112.04 116.54 30.71 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.565 1.166 . . . . 0.0 109.297 -179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.547 ' O ' HG22 ' B' ' 19' ' ' VAL . 74.1 p -114.02 107.86 16.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.128 . . . . 0.0 110.368 -179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.443 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.23 15.93 3.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 109.296 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.547 HG22 ' O ' ' B' ' 16' ' ' THR . 19.5 m -118.58 163.58 15.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.533 0 O-C-N 124.56 1.163 . . . . 0.0 109.278 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.498 HE21 ' HB3' ' B' ' 35' ' ' ALA . 18.0 pt20 -110.25 131.8 54.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.509 1.131 . . . . 0.0 110.343 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.555 ' O ' ' HG3' ' B' ' 21' ' ' LYS . 0.0 OUTLIER -123.87 118.61 27.49 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.502 ' CG ' ' CB ' ' B' ' 13' ' ' ALA . 12.3 m95 -116.96 118.92 33.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.55 1.156 . . . . 0.0 108.079 179.907 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.419 ' CD2' ' C ' ' B' ' 23' ' ' HIS . 0.0 OUTLIER -112.17 137.38 50.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.426 1.079 . . . . 0.0 109.655 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.608 ' CD2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -131.11 113.61 14.12 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.156 . . . . 0.0 111.013 -179.897 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.715 HG23 ' HG3' ' B' ' 30' ' ' LYS . 8.9 p -121.41 122.51 67.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 109.276 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -141.2 75.81 1.52 Allowed 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.489 1.118 . . . . 0.0 109.265 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.562 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.73 -7.01 32.28 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.555 1.16 . . . . 0.0 110.969 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . . . . . . . . . 4.7 t80 -96.08 95.79 8.41 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.533 0.784 . . . . 0.0 111.008 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . 0.715 ' HG3' HG23 ' B' ' 25' ' ' VAL . 0.4 OUTLIER -111.81 116.43 30.68 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.142 . . . . 0.0 109.318 -179.923 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . 0.455 ' O ' ' NH2' ' B' ' 11' ' ' ARG . 8.6 t -124.23 112.48 17.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.411 1.069 . . . . 0.0 108.322 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -111.02 127.99 55.71 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.521 1.138 . . . . 0.0 110.255 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.779 HD13 ' CE2' ' A' ' 29' ' ' TYR . 59.1 mt -133.76 111.39 15.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 0.0 109.259 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.639 HD22 ' C ' ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.64 143.32 46.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.409 1.068 . . . . 0.0 109.291 -179.96 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . 0.498 ' HB3' HE21 ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.341 179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 110.283 -0.265 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 52.11 103.71 0.01 OUTLIER Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.55 1.156 . . . . 0.0 110.976 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 mm-40 -117.34 173.73 6.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.446 0.733 . . . . 0.0 110.212 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -126.3 179.0 5.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 108.296 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -107.23 139.01 42.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -117.28 154.04 31.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.461 1.101 . . . . 0.0 111.028 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 86.1 m -114.57 125.11 53.41 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.519 1.137 . . . . 0.0 110.39 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.2 t -119.03 85.35 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 109.237 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -122.95 -0.22 9.8 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.52 1.138 . . . . 0.0 111.015 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.546 ' NE ' ' CE2' ' A' ' 24' ' ' PHE . 9.2 ttm180 -112.08 124.77 53.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 0.747 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -103.46 131.71 50.34 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 0.0 110.421 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.615 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -138.92 163.57 31.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 1.2 pp -141.99 165.57 27.09 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.581 1.175 . . . . 0.0 109.297 179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -103.18 132.57 49.34 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.423 1.077 . . . . 0.0 109.363 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.536 ' O ' HG22 ' A' ' 19' ' ' VAL . 4.2 m -121.48 77.94 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.572 1.17 . . . . 0.0 110.392 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -106.24 -12.63 15.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.44 1.088 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.536 HG22 ' O ' ' A' ' 16' ' ' THR . 28.2 m -100.62 153.59 4.67 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.418 0 O-C-N 124.495 1.122 . . . . 0.0 109.282 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 71.7 mt-30 -118.4 143.67 46.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.479 1.112 . . . . 0.0 110.231 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -130.39 131.94 45.53 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.298 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.615 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 22.1 m95 -124.63 125.09 43.57 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 1.132 . . . . 0.0 107.96 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 21.2 t60 -112.23 129.84 56.13 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.43 1.081 . . . . 0.0 109.54 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.546 ' CE2' ' NE ' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -117.42 128.53 55.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 110.998 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.564 HG12 ' HD3' ' A' ' 27' ' ' DPR . 44.6 t -127.18 110.67 23.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 109.292 -179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.3 79.73 1.51 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.531 1.144 . . . . 0.0 109.312 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.564 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -113.56 -8.31 18.99 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.553 1.158 . . . . 0.0 110.925 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 3.2 m-85 -85.91 128.82 34.92 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.499 0.764 . . . . 0.0 111.013 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -111.14 104.68 13.23 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 1.173 . . . . 0.0 109.294 179.925 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.466 ' O ' ' CB ' ' A' ' 24' ' ' PHE . 1.6 m -111.41 107.24 16.41 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.395 1.06 . . . . 0.0 108.29 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -118.86 131.46 56.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.158 . . . . 0.0 110.357 179.895 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.673 HG22 ' HB3' ' B' ' 29' ' ' TYR . 3.7 pt -121.1 158.25 23.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.469 1.106 . . . . 0.0 109.257 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -116.76 99.82 7.38 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.493 1.12 . . . . 0.0 109.218 -179.902 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.113 . . . . 0.0 109.219 179.995 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 92.42 -118.84 5.66 Favored Glycine 0 CA--C 1.529 0.941 0 O-C-N 124.456 1.098 . . . . 0.0 110.997 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.604 ' HG2' HD22 ' B' ' 14' ' ' LEU . 0.7 OUTLIER -116.09 65.89 0.7 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 0.776 . . . . 0.0 110.222 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 26.9 t -126.83 79.96 1.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.155 . . . . 0.0 108.275 179.91 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.814 ' CB ' ' HA ' ' B' ' 14' ' ' LEU . 0.0 OUTLIER -119.48 -141.47 0.35 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 109.253 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . 0.474 ' N ' ' HD3' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -160.6 175.91 12.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.614 1.197 . . . . 0.0 110.987 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . 0.404 HG23 ' C ' ' B' ' 11' ' ' ARG . 23.2 m -123.66 133.54 53.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.397 1.061 . . . . 0.0 110.402 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . 0.633 HG13 ' HD2' ' B' ' 9' ' ' DPR . 41.4 t -137.68 139.43 43.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.566 1.167 . . . . 0.0 109.281 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . 0.633 ' HD2' HG13 ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 111.78 -7.44 27.74 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.606 1.191 . . . . 0.0 110.985 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.656 ' HB2' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -97.25 123.6 41.09 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 0.735 . . . . 0.0 110.308 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 54.8 m -75.13 112.75 11.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.553 1.158 . . . . 0.0 110.435 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.489 ' O ' ' HB3' ' B' ' 5' ' ' LYS . . . -116.86 126.21 52.69 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.479 1.112 . . . . 0.0 109.323 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . 0.814 ' HA ' ' CB ' ' B' ' 5' ' ' LYS . 8.8 mt -124.94 154.73 40.71 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.443 1.09 . . . . 0.0 109.338 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.8 t-20 -102.92 112.97 26.04 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.386 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.432 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 9.5 m -105.93 96.75 6.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 110.469 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.432 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.01 17.08 3.02 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.319 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 84.2 t -122.5 138.98 50.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.532 1.145 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 3.0 mt-30 -94.51 118.24 31.35 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 110.318 -179.93 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.6 mtpm? -107.32 123.52 48.46 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.553 1.158 . . . . 0.0 109.29 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.597 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 7.3 m95 -115.69 112.22 21.75 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 0.0 107.921 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.433 ' C ' ' CD1' ' B' ' 24' ' ' PHE . 0.4 OUTLIER -115.44 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.093 . . . . 0.0 109.535 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.656 ' CD1' ' HB2' ' B' ' 11' ' ' ARG . 1.3 m-85 -124.69 109.64 13.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.491 1.119 . . . . 0.0 111.016 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.591 HG13 ' O ' ' B' ' 25' ' ' VAL . 11.4 p -119.32 88.21 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.6 1.188 . . . . 0.0 109.267 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.722 HD23 ' HD2' ' B' ' 27' ' ' DPR . 0.1 OUTLIER -159.25 166.26 31.73 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.722 ' HD2' HD23 ' B' ' 26' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . 108.95 -6.43 32.72 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.464 1.103 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.673 ' HB3' HG22 ' A' ' 33' ' ' ILE . 21.1 m-85 -119.85 166.27 13.51 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 0.781 . . . . 0.0 110.96 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . 0.477 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 10.0 tttm -133.28 110.74 10.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.362 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 26.9 t -108.96 121.89 46.08 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.551 1.157 . . . . 0.0 108.251 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -109.48 131.81 54.71 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 110.334 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 9.7 pt -130.72 157.9 43.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.1 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.2 mp -109.94 130.95 55.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 109.346 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.424 1.077 . . . . 0.0 109.243 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 100.78 133.81 8.28 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.436 1.085 . . . . 0.0 110.976 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -121.62 75.65 1.21 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.494 0.761 . . . . 0.0 110.265 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -123.47 167.24 14.13 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.547 1.154 . . . . 0.0 108.281 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.05 119.48 36.01 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 109.299 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 86.0 m-85 -111.68 122.29 47.42 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 0.0 110.9 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.409 ' O ' HG23 ' A' ' 7' ' ' THR . 1.9 t -122.63 103.2 8.53 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.52 1.138 . . . . 0.0 110.444 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.771 HG13 ' HD2' ' A' ' 9' ' ' DPR . 75.2 t -132.29 142.35 42.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.568 1.167 . . . . 0.0 109.264 -179.903 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . 0.771 ' HD2' HG13 ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.512 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 127.77 -3.85 6.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.551 1.157 . . . . 0.0 110.939 179.901 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.56 ' HB3' ' CD2' ' A' ' 24' ' ' PHE . 14.2 ptt180 -98.55 119.87 38.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 0.74 . . . . 0.0 110.358 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 12.9 m -89.74 135.04 33.86 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.528 1.142 . . . . 0.0 110.386 -179.91 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.636 ' CB ' ' CD2' ' A' ' 22' ' ' TRP . . . -144.14 138.44 28.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.127 . . . . 0.0 109.262 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 2.7 mp -122.16 176.91 5.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m-20 -110.53 112.67 24.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 109.304 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.834 ' O ' HG22 ' A' ' 19' ' ' VAL . 7.4 m -105.95 96.6 6.6 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.115 . . . . 0.0 110.258 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.452 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.39 16.97 2.95 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.606 1.191 . . . . 0.0 109.285 -179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.834 HG22 ' O ' ' A' ' 16' ' ' THR . 32.9 m -114.11 175.1 2.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 0.0 109.261 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 32.9 mm-40 -116.2 125.45 52.28 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.406 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.8 OUTLIER -113.72 97.08 6.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 109.221 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.636 ' CD2' ' CB ' ' A' ' 13' ' ' ALA . 25.8 m95 -110.7 120.88 43.85 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.452 1.095 . . . . 0.0 108.071 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 5.9 p80 -120.25 125.2 47.53 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.6 1.188 . . . . 0.0 109.56 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.56 ' CD2' ' HB3' ' A' ' 11' ' ' ARG . 0.1 OUTLIER -123.84 114.25 19.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.429 1.08 . . . . 0.0 111.002 179.934 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.715 HG12 ' HD3' ' A' ' 27' ' ' DPR . 98.3 t -126.55 104.25 12.53 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.55 0 O-C-N 124.538 1.149 . . . . 0.0 109.399 179.881 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 1.2 tp -126.4 70.7 1.25 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 0.0 109.246 -179.913 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.715 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.35 -13.34 45.41 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.492 1.12 . . . . 0.0 111.003 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.865 ' HA ' HG22 ' B' ' 33' ' ' ILE . 6.1 m-85 -90.72 95.88 10.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.563 0.802 . . . . 0.0 110.999 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -106.01 111.63 24.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.437 1.086 . . . . 0.0 109.35 179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.2 m -119.88 84.04 2.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.138 . . . . 0.0 108.285 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -109.95 135.31 51.0 Favored 'General case' 0 C--N 1.327 -0.401 0 O-C-N 124.455 1.097 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.602 HG21 ' CD2' ' B' ' 29' ' ' TYR . 1.5 pt -129.23 139.97 50.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.567 1.167 . . . . 0.0 109.312 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.748 HD13 ' N ' ' A' ' 34' ' ' LEU . 0.0 OUTLIER -115.94 56.85 0.76 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 0.0 109.279 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.296 -179.973 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 1.6 ptt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.332 -0.247 . . . . 0.0 110.332 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 102.11 169.09 27.11 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.465 1.103 . . . . 0.0 110.925 179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 19.4 tt0 -118.28 103.53 9.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.406 0.71 . . . . 0.0 110.226 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.6 OUTLIER -118.45 166.69 12.37 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 108.268 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.64 ' HA ' HD12 ' B' ' 14' ' ' LEU . 0.2 OUTLIER -110.18 143.87 39.66 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.428 1.08 . . . . 0.0 109.355 179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . 0.408 ' N ' ' HG2' ' B' ' 5' ' ' LYS . 4.7 t80 -116.42 106.62 13.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.46 1.1 . . . . 0.0 110.993 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.2 m -116.73 93.33 4.16 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.449 1.093 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 2.7 p -105.52 102.77 14.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.543 1.152 . . . . 0.0 109.318 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -132.35 11.22 5.28 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.519 1.137 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.469 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 0.0 OUTLIER -104.7 112.34 25.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.466 0.745 . . . . 0.0 110.277 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . 0.552 HG22 ' NE2' ' B' ' 23' ' ' HIS . 8.2 m -104.79 107.52 18.53 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 110.349 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -125.0 145.93 49.66 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 109.318 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . 0.64 HD12 ' HA ' ' B' ' 5' ' ' LYS . 1.0 OUTLIER -123.64 158.19 32.09 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.263 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 82.3 m-20 -116.47 87.0 2.6 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.523 ' O ' HG12 ' B' ' 19' ' ' VAL . 10.1 t -118.95 138.78 52.55 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.604 1.19 . . . . 0.0 110.43 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.76 ' O ' ' HB3' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . 0.76 ' HB3' ' O ' ' B' ' 17' ' ' DPR . . . 91.54 17.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.497 1.123 . . . . 0.0 109.284 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.523 HG12 ' O ' ' B' ' 16' ' ' THR . 2.1 p -111.53 159.69 11.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 109.277 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.411 ' HB3' ' HB3' ' B' ' 35' ' ' ALA . 0.0 OUTLIER -95.1 111.14 22.99 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.434 1.084 . . . . 0.0 110.348 179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.4 tttt -113.64 104.65 12.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 109.278 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . . . . . . . . . 17.8 m95 -111.74 113.72 26.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 108.08 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.552 ' NE2' HG22 ' B' ' 12' ' ' THR . 8.6 p-80 -116.28 131.31 56.98 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 109.545 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.469 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 15.4 m-85 -120.6 120.59 36.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.464 1.102 . . . . 0.0 111.04 179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.444 HG23 ' O ' ' B' ' 25' ' ' VAL . 28.9 m -120.02 110.12 28.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.421 1.076 . . . . 0.0 109.272 -179.943 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 29.7 tp -124.55 70.21 1.11 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.491 1.119 . . . . 0.0 109.25 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.79 -8.45 55.71 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.515 1.134 . . . . 0.0 111.021 179.917 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.602 ' CD2' HG21 ' A' ' 33' ' ' ILE . 4.4 m-85 -85.44 119.6 25.97 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.544 0.791 . . . . 0.0 110.968 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.72 106.83 14.96 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 12.1 m -117.55 107.66 14.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.576 1.172 . . . . 0.0 108.279 -179.967 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 8.1 mt-10 -116.37 131.91 56.82 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.547 1.154 . . . . 0.0 110.301 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.865 HG22 ' HA ' ' A' ' 29' ' ' TYR . 20.9 pt -134.74 134.49 53.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.49 1.119 . . . . 0.0 109.338 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.8 tp -113.6 120.43 40.91 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . 0.411 ' HB3' ' HB3' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 0.0 109.261 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.403 ' O ' ' CG ' ' A' ' 1' ' ' ARG . 25.5 ptt-85 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -74.57 -158.6 6.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 8.7 mt-10 -116.26 73.72 0.87 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.517 0.775 . . . . 0.0 110.267 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 47.3 m -150.03 42.57 0.86 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.579 1.174 . . . . 0.0 108.33 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 6.0 mttt -141.0 109.03 5.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.4 m-85 -143.06 90.3 2.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 4.3 m -107.08 98.22 7.9 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.52 1.138 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 7.1 t -122.65 125.13 72.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.553 1.158 . . . . 0.0 109.273 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 105.33 -2.3 40.13 Favored Glycine 0 CA--C 1.532 1.109 0 O-C-N 124.541 1.151 . . . . 0.0 110.925 179.89 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.553 ' HD3' ' CD2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -80.31 117.38 21.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.576 0.809 . . . . 0.0 110.367 179.96 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 77.2 p -70.1 110.49 5.17 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 0.0 110.327 -179.867 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.436 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -134.19 143.03 47.63 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.415 1.072 . . . . 0.0 109.269 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.8 137.9 52.55 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.507 1.129 . . . . 0.0 109.312 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.6 t30 -96.18 135.21 38.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.581 1.175 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . . . . . . . . . 13.2 m -126.76 73.3 1.39 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.135 . . . . 0.0 110.376 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -105.62 -7.29 18.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.3 179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.1 t -101.8 137.41 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.439 1.087 . . . . 0.0 109.321 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.3 pt20 -125.9 121.95 34.65 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.522 1.139 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 1.3 pttt -109.77 123.09 48.94 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.61 1.194 . . . . 0.0 109.286 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.444 ' HB2' ' CG1' ' A' ' 33' ' ' ILE . 7.1 m95 -113.31 135.43 53.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.608 1.193 . . . . 0.0 107.993 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 3.1 t-160 -128.07 115.92 19.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 109.527 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.553 ' CD2' ' HD3' ' A' ' 11' ' ' ARG . 10.9 m-85 -97.68 114.75 26.79 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.628 1.205 . . . . 0.0 110.965 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.677 ' C ' HD12 ' A' ' 26' ' ' LEU . 23.6 m -113.41 114.19 46.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.259 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . 0.677 HD12 ' C ' ' A' ' 25' ' ' VAL . 8.7 mp -132.31 69.85 1.47 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.31 -179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -93.79 -11.12 58.24 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.531 1.144 . . . . 0.0 111.005 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.523 ' CD2' HG21 ' B' ' 33' ' ' ILE . 4.6 m-85 -82.58 119.55 24.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 0.745 . . . . 0.0 110.946 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 23.3 mttt -119.24 105.34 11.25 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.101 . . . . 0.0 109.334 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.8 m -118.6 124.5 47.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.538 1.149 . . . . 0.0 108.287 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -121.92 133.72 54.85 Favored 'General case' 0 C--N 1.327 -0.384 0 O-C-N 124.419 1.075 . . . . 0.0 110.294 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.593 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.7 pt -124.81 144.47 34.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.943 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.75 118.68 29.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.147 . . . . 0.0 109.293 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.433 1.083 . . . . 0.0 109.265 -179.981 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 80.42 131.27 0.99 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.478 1.111 . . . . 0.0 110.989 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 48.4 mt-10 -112.85 144.25 42.72 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.5 0.764 . . . . 0.0 110.389 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 1.3 m -119.64 63.93 0.81 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.477 1.11 . . . . 0.0 108.273 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 12.5 mtpt -121.63 113.58 19.95 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.463 1.102 . . . . 0.0 109.324 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -123.5 147.84 46.83 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 111.006 -179.897 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . 0.478 ' O ' HG23 ' B' ' 7' ' ' THR . 6.0 t -124.98 107.79 11.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.544 1.153 . . . . 0.0 110.437 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . 0.494 ' C ' ' H ' ' B' ' 10' ' ' GLY . 1.7 p -131.68 135.24 59.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.475 1.11 . . . . 0.0 109.275 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . 0.494 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 123.04 -2.35 9.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.544 1.153 . . . . 0.0 110.996 179.939 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.558 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.1 OUTLIER -99.03 116.77 32.03 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 0.782 . . . . 0.0 110.27 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . 0.407 ' H ' HG22 ' B' ' 12' ' ' THR . 0.5 OUTLIER -84.18 114.56 21.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.379 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.449 ' HB1' ' CD1' ' B' ' 22' ' ' TRP . . . -128.33 150.03 50.26 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.57 1.169 . . . . 0.0 109.322 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . 0.552 ' H ' HD13 ' B' ' 14' ' ' LEU . 0.0 OUTLIER -143.85 173.87 11.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.465 1.103 . . . . 0.0 109.244 -179.976 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.2 m120 -107.91 138.3 44.39 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' B' ' 19' ' ' VAL . 1.2 m -131.67 98.67 4.55 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 110.398 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -123.31 9.91 9.21 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.497 1.123 . . . . 0.0 109.343 179.923 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' B' ' 16' ' ' THR . 5.0 m -119.26 152.6 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.466 1.104 . . . . 0.0 109.299 179.968 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -101.13 148.61 24.88 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.476 1.11 . . . . 0.0 110.242 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 mttm -135.05 128.36 32.13 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.447 1.092 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.558 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 9.0 m95 -123.46 122.24 37.74 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.968 -1.123 . . . . 0.0 107.968 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 2.9 t-160 -114.94 101.66 9.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.571 1.169 . . . . 0.0 109.587 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 33.1 m-85 -85.76 130.35 34.58 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.508 1.13 . . . . 0.0 111.012 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.5 OUTLIER -134.67 121.88 36.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.511 1.132 . . . . 0.0 109.304 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 tp -146.33 81.34 1.58 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.465 1.103 . . . . 0.0 109.208 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -97.55 -3.15 58.56 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.487 1.117 . . . . 0.0 111.092 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.593 ' CE2' HD13 ' A' ' 33' ' ' ILE . 5.7 m-85 -103.32 112.73 25.75 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 0.753 . . . . 0.0 110.974 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -121.86 122.82 40.31 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.123 . . . . 0.0 109.326 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 44.4 t -111.41 134.71 52.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.088 . . . . 0.0 108.308 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -118.67 122.46 42.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.523 HG21 ' CD2' ' A' ' 29' ' ' TYR . 14.6 pt -131.03 126.94 60.39 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 109.267 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -123.28 139.33 54.15 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.376 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.323 -0.545 0 O-C-N 124.477 1.11 . . . . 0.0 109.396 179.992 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.6 mpt_? . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 110.261 -0.274 . . . . 0.0 110.261 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -120.42 -119.11 2.69 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.489 1.118 . . . . 0.0 111.031 179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -120.91 73.4 1.02 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.474 0.75 . . . . 0.0 110.275 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 30.3 p -128.32 159.65 34.63 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.437 1.086 . . . . 0.0 108.34 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 15.1 pttt -108.21 133.43 52.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.341 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -109.05 114.53 28.35 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.543 1.152 . . . . 0.0 111.035 -179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 6.6 t -100.76 116.4 32.56 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.598 1.186 . . . . 0.0 110.415 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.513 ' C ' ' H ' ' A' ' 10' ' ' GLY . 10.8 p -132.89 122.62 46.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.476 1.11 . . . . 0.0 109.35 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . 0.513 ' H ' ' C ' ' A' ' 8' ' ' VAL . . . 135.55 -9.17 4.32 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.414 1.071 . . . . 0.0 110.982 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.508 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 1.6 ptp180 -86.36 92.91 8.96 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 0.757 . . . . 0.0 110.284 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 27.3 p -63.85 136.28 57.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 110.407 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.522 ' HB1' ' CD1' ' A' ' 22' ' ' TRP . . . -150.7 140.7 22.01 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.415 1.072 . . . . 0.0 109.331 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.645 HD23 ' N ' ' A' ' 15' ' ' ASN . 3.2 tt -123.59 153.76 40.22 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.326 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . 0.645 ' N ' HD23 ' A' ' 14' ' ' LEU . 9.1 m120 -130.41 104.13 7.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.524 ' HB ' HD21 ' A' ' 14' ' ' LEU . 0.7 OUTLIER -119.53 135.44 54.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 110.387 179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -160.65 27.55 0.15 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.504 1.128 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.628 HG22 ' O ' ' A' ' 35' ' ' ALA . 0.6 OUTLIER -116.67 167.06 10.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.532 1.145 . . . . 0.0 109.29 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -124.23 120.45 32.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 110.342 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 8.4 mtpp -117.87 121.82 41.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.566 1.166 . . . . 0.0 109.313 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.522 ' CD1' ' HB1' ' A' ' 13' ' ' ALA . 12.9 m95 -128.64 130.99 48.04 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 0.0 108.054 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -127.43 123.59 36.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.581 1.175 . . . . 0.0 109.592 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . . . . . . . . . 48.7 m-85 -112.55 115.67 29.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.587 1.18 . . . . 0.0 110.983 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.475 HG23 ' HG3' ' A' ' 30' ' ' LYS . 1.1 p -124.71 125.45 69.96 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 7.2 tt -150.6 89.34 1.55 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 109.256 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -104.69 -3.99 42.92 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.469 1.106 . . . . 0.0 111.049 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.653 ' CE1' HD12 ' B' ' 33' ' ' ILE . 1.6 t80 -89.37 117.26 28.18 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 0.762 . . . . 0.0 110.942 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.475 ' HG3' HG23 ' A' ' 25' ' ' VAL . 0.2 OUTLIER -120.72 110.07 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.257 179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.413 ' HA ' ' CB ' ' B' ' 31' ' ' CYS . 37.4 t -121.83 95.17 4.56 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.485 1.116 . . . . 0.0 108.269 179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -108.38 141.44 40.21 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.505 1.128 . . . . 0.0 110.264 179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.527 HG21 ' CE1' ' B' ' 29' ' ' TYR . 29.0 mt -128.81 151.63 35.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.57 1.168 . . . . 0.0 109.269 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.95 78.84 1.66 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.319 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . 0.628 ' O ' HG22 ' A' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.147 . . . . 0.0 109.299 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 81.07 145.45 4.49 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.507 1.129 . . . . 0.0 110.966 179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -115.98 115.93 27.04 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.557 0.798 . . . . 0.0 110.329 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.3 OUTLIER -115.7 75.64 0.96 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 108.302 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 3.8 tttm -110.49 95.29 5.47 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.125 . . . . 0.0 109.325 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -113.64 145.79 40.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 111.013 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 75.2 p -123.26 101.65 7.49 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 0.0 110.384 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . 0.443 ' O ' ' HG2' ' B' ' 11' ' ' ARG . 1.8 p -127.14 131.4 70.76 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.564 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . 0.443 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 107.86 3.89 34.12 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.569 1.168 . . . . 0.0 111.009 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.593 ' HD2' ' CE2' ' B' ' 24' ' ' PHE . 0.1 OUTLIER -103.13 107.41 18.21 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.511 0.771 . . . . 0.0 110.294 -179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . 0.467 ' O ' ' HA ' ' B' ' 22' ' ' TRP . 40.6 p -52.65 116.21 2.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.47 1.106 . . . . 0.0 110.39 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -106.58 111.12 23.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.545 1.153 . . . . 0.0 109.214 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -117.42 167.12 11.56 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.477 1.11 . . . . 0.0 109.32 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -114.39 135.65 53.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.522 1.138 . . . . 0.0 109.24 -179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.539 ' O ' HG12 ' B' ' 19' ' ' VAL . 1.8 m -125.5 101.44 6.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.459 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.705 ' O ' ' HB2' ' B' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . 0.705 ' HB2' ' O ' ' B' ' 17' ' ' DPR . . . 162.3 -27.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 0.0 109.339 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.654 HG22 ' C ' ' B' ' 35' ' ' ALA . 5.0 p -70.83 154.03 8.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 109.225 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 2.5 tt0 -108.88 120.4 42.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.54 1.15 . . . . 0.0 110.316 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -135.01 139.79 45.13 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.489 1.118 . . . . 0.0 109.333 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.467 ' HA ' ' O ' ' B' ' 12' ' ' THR . 0.0 OUTLIER -129.81 152.98 48.7 Favored 'General case' 0 C--N 1.326 -0.443 0 N-CA-C 107.949 -1.13 . . . . 0.0 107.949 179.971 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.47 ' NE2' ' CB ' ' B' ' 32' ' ' GLU . 0.1 OUTLIER -119.92 136.19 54.61 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.604 1.19 . . . . 0.0 109.59 179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.593 ' CE2' ' HD2' ' B' ' 11' ' ' ARG . 0.1 OUTLIER -117.66 110.61 18.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.402 1.064 . . . . 0.0 111.028 -179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.493 HG23 ' O ' ' B' ' 25' ' ' VAL . 23.3 m -125.55 89.24 1.39 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.453 1.096 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -115.23 89.09 3.02 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.493 1.121 . . . . 0.0 109.337 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -102.17 -3.88 50.95 Favored Glycine 0 CA--C 1.532 1.1 0 O-C-N 124.535 1.147 . . . . 0.0 111.024 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.527 ' CE1' HG21 ' A' ' 33' ' ' ILE . 4.8 m-85 -87.61 107.82 18.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.561 0.801 . . . . 0.0 111.004 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 9.6 pttp -118.35 87.04 2.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 109.302 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . 0.413 ' CB ' ' HA ' ' A' ' 31' ' ' CYS . 72.6 m -109.19 118.34 36.47 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 108.295 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . 0.47 ' CB ' ' NE2' ' B' ' 23' ' ' HIS . 6.0 pt-20 -108.77 133.42 52.86 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.427 1.079 . . . . 0.0 110.294 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.653 HD12 ' CE1' ' A' ' 29' ' ' TYR . 1.1 mm -118.17 139.07 46.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.11 . . . . 0.0 109.362 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 tt -128.36 90.55 3.09 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . 0.654 ' C ' HG22 ' B' ' 19' ' ' VAL . . . . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 32.1 mtp180 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 89.92 -163.31 30.58 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.428 1.08 . . . . 0.0 111.061 -179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.56 ' O ' ' HG3' ' A' ' 3' ' ' GLU . 1.2 pt-20 -118.17 123.03 44.52 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 0.775 . . . . 0.0 110.256 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . 0.463 ' O ' ' HA ' ' A' ' 14' ' ' LEU . 82.2 m -121.94 62.55 0.94 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 0.0 108.252 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -116.23 112.65 21.91 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.579 1.174 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 4.5 m-85 -114.54 153.65 29.68 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.559 1.162 . . . . 0.0 110.937 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.479 ' HA ' HG22 ' A' ' 12' ' ' THR . 8.9 t -115.69 130.22 56.77 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.341 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.441 ' O ' HG12 ' A' ' 8' ' ' VAL . 72.9 t -125.35 74.9 0.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.247 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -105.07 -6.34 39.72 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.552 1.157 . . . . 0.0 111.049 179.915 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.605 ' HD2' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -120.94 127.93 52.28 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 0.745 . . . . 0.0 110.277 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . 0.479 HG22 ' HA ' ' A' ' 7' ' ' THR . 44.6 p -119.56 143.01 47.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 110.345 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.562 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -134.74 142.79 46.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 109.236 179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.463 ' HA ' ' O ' ' A' ' 4' ' ' CYS . 1.0 OUTLIER -116.19 159.07 22.32 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.487 1.117 . . . . 0.0 109.265 -180.0 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 22.6 m120 -115.8 90.65 3.39 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.501 1.126 . . . . 0.0 109.246 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.733 ' O ' HG22 ' A' ' 19' ' ' VAL . 8.8 t -124.07 141.99 51.58 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 0.0 110.436 179.896 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.753 ' O ' ' HB3' ' A' ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.753 ' HB3' ' O ' ' A' ' 17' ' ' DPR . . . 91.14 21.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.565 1.166 . . . . 0.0 109.379 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.733 HG22 ' O ' ' A' ' 16' ' ' THR . 34.3 m -117.26 172.46 5.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 14.6 mm-40 -102.14 113.22 26.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.628 1.205 . . . . 0.0 110.302 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.428 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -111.41 98.09 7.22 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.574 1.171 . . . . 0.0 109.344 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.562 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 17.9 m95 -107.28 125.78 51.59 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 107.991 -179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 80.9 t60 -116.05 116.91 28.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.388 1.055 . . . . 0.0 109.598 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.605 ' CE2' ' HD2' ' A' ' 11' ' ' ARG . 0.2 OUTLIER -130.7 117.41 19.4 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.81 HG12 ' HD3' ' A' ' 27' ' ' DPR . 91.1 t -126.13 122.55 61.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 109.31 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 3.6 mt -134.63 76.21 1.62 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.256 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.81 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -98.69 -9.11 53.51 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.455 1.097 . . . . 0.0 111.069 179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.65 ' CD1' HD12 ' B' ' 33' ' ' ILE . 2.3 t80 -108.78 103.35 12.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 0.795 . . . . 0.0 111.01 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 3.1 pttm -132.96 145.95 51.34 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 109.244 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 1.7 m -124.13 119.41 29.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.123 . . . . 0.0 108.278 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -102.68 113.29 26.55 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.566 1.166 . . . . 0.0 110.275 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.497 HG23 ' CD1' ' B' ' 29' ' ' TYR . 4.8 mm -102.06 99.67 8.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 109.415 179.938 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.768 HD21 ' HD2' ' B' ' 30' ' ' LYS . 0.0 OUTLIER -109.99 53.96 0.68 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 109.268 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 109.257 -179.958 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 18.3 ptt85 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -82.29 175.61 53.69 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.468 1.105 . . . . 0.0 110.964 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 35.5 mt-10 -118.56 86.46 2.54 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.574 0.808 . . . . 0.0 110.307 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 3.4 t -118.59 95.12 4.72 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 108.312 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -116.96 116.6 27.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.272 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -117.76 145.64 44.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.48 1.113 . . . . 0.0 111.019 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 3.1 m -117.5 101.43 8.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.45 1.094 . . . . 0.0 110.448 179.963 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . 0.796 HG13 ' HD2' ' B' ' 9' ' ' DPR . 54.4 t -122.69 143.17 36.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 109.352 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . 0.796 ' HD2' HG13 ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . 0.48 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 113.97 6.27 20.95 Favored Glycine 0 CA--C 1.531 1.069 0 O-C-N 124.485 1.116 . . . . 0.0 111.023 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.621 ' HD3' ' CE3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -114.07 159.56 19.88 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.55 0.794 . . . . 0.0 110.287 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.1 m -86.43 125.85 33.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.441 1.088 . . . . 0.0 110.434 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.768 ' HA ' ' HB3' ' B' ' 22' ' ' TRP . . . -119.66 129.81 54.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.441 1.088 . . . . 0.0 109.326 179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.28 146.32 46.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.453 1.096 . . . . 0.0 109.296 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 28.3 t30 -111.81 107.41 16.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.428 1.08 . . . . 0.0 109.261 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.426 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 23.3 m -103.77 97.96 7.89 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.388 1.055 . . . . 0.0 110.399 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.426 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.07 16.79 3.24 Favored 'General case' 0 C--N 1.328 -0.362 0 O-C-N 124.437 1.086 . . . . 0.0 109.285 179.92 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 52.8 t -114.41 145.9 19.61 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.3 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . 0.418 ' O ' ' C ' ' B' ' 35' ' ' ALA . 0.5 OUTLIER -113.63 108.5 17.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 110.331 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.581 ' HG3' HD12 ' B' ' 34' ' ' LEU . 4.4 tmtt? -123.62 123.87 41.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.768 ' HB3' ' HA ' ' B' ' 13' ' ' ALA . 40.2 p-90 -135.36 161.77 34.48 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.483 1.114 . . . . 0.0 107.998 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . 0.466 ' O ' ' CG ' ' B' ' 23' ' ' HIS . 10.7 p-80 -133.86 111.39 10.45 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.52 1.137 . . . . 0.0 109.608 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.535 ' CG ' ' HB3' ' B' ' 11' ' ' ARG . 0.8 OUTLIER -93.55 131.26 38.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.153 . . . . 0.0 110.993 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.537 HG12 ' HG2' ' B' ' 30' ' ' LYS . 35.6 m -118.59 124.67 73.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.145 . . . . 0.0 109.32 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.553 ' O ' HD23 ' B' ' 26' ' ' LEU . 5.6 tt -127.8 65.28 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.584 1.178 . . . . 0.0 109.341 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . 0.573 ' O ' HD22 ' A' ' 34' ' ' LEU . . . -99.91 -9.79 48.01 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.466 1.103 . . . . 0.0 111.023 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.497 ' CD1' HG23 ' A' ' 33' ' ' ILE . 0.2 OUTLIER -98.87 110.62 23.19 Favored 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.564 0.802 . . . . 0.0 111.049 179.907 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . 0.768 ' HD2' HD21 ' A' ' 34' ' ' LEU . 8.5 mttp -112.58 147.38 36.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.48 1.113 . . . . 0.0 109.274 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 3.1 m -140.87 127.9 20.71 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.569 1.168 . . . . 0.0 108.235 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . 0.485 ' O ' HD13 ' B' ' 33' ' ' ILE . 31.5 mt-10 -117.87 111.87 19.61 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.124 . . . . 0.0 110.218 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.65 HD12 ' CD1' ' A' ' 29' ' ' TYR . 7.1 mm -117.02 119.03 60.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.316 179.932 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.581 HD12 ' HG3' ' B' ' 21' ' ' LYS . 0.6 OUTLIER -114.41 67.92 0.69 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 0.0 109.248 179.971 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . 0.418 ' C ' ' O ' ' B' ' 20' ' ' GLN . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 0.0 109.238 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.49 HH21 ' HA2' ' A' ' 2' ' ' GLY . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . 0.49 ' HA2' HH21 ' A' ' 1' ' ' ARG . . . 89.87 -162.93 30.42 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.556 1.16 . . . . 0.0 111.062 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.414 ' O ' ' CG ' ' A' ' 3' ' ' GLU . 5.0 pt-20 -117.5 67.94 0.75 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.459 0.741 . . . . 0.0 110.379 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 27.8 p -143.96 170.3 16.17 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.414 1.071 . . . . 0.0 108.307 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.9 ttpp -100.17 122.56 43.19 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.459 1.099 . . . . 0.0 109.316 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -116.1 136.7 52.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 111.024 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 37.8 m -128.42 111.37 13.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.577 1.173 . . . . 0.0 110.35 -179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.408 ' O ' ' HG2' ' A' ' 11' ' ' ARG . 72.8 t -123.38 117.72 52.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.496 1.123 . . . . 0.0 109.277 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -144.35 15.89 2.08 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.448 1.093 . . . . 0.0 110.961 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.408 ' HG2' ' O ' ' A' ' 8' ' ' VAL . 0.0 OUTLIER -116.66 107.31 14.53 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.494 0.761 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 45.9 m -87.41 131.11 34.42 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.4 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.455 ' HB2' ' CD2' ' A' ' 22' ' ' TRP . . . -132.97 133.17 42.8 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.45 1.094 . . . . 0.0 109.233 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -125.78 176.23 7.07 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.393 179.875 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 25.4 t30 -108.67 116.91 32.86 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.422 1.077 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.509 ' O ' HG22 ' A' ' 19' ' ' VAL . 14.5 m -109.82 102.0 10.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.61 1.194 . . . . 0.0 110.305 -179.897 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -137.17 16.86 2.99 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.431 1.082 . . . . 0.0 109.3 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.509 HG22 ' O ' ' A' ' 16' ' ' THR . 7.6 m -123.55 152.54 28.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.579 1.175 . . . . 0.0 109.213 -179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -91.83 139.95 30.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.34 179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.55 111.54 14.49 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 0.0 109.27 -179.928 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.455 ' CD2' ' HB2' ' A' ' 13' ' ' ALA . 12.8 m95 -113.91 130.64 56.48 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 107.943 -1.132 . . . . 0.0 107.943 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.3 t-160 -123.88 119.59 30.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.621 179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.404 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 38.5 m-85 -110.04 117.51 33.94 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.446 1.092 . . . . 0.0 111.022 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 3.4 t -127.52 112.29 27.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.122 . . . . 0.0 109.332 179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 14.8 mt -140.52 85.26 1.99 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -100.01 -2.34 56.01 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.467 1.105 . . . . 0.0 111.014 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.595 ' HA ' HG22 ' B' ' 33' ' ' ILE . 3.3 m-85 -99.91 110.53 22.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.468 0.746 . . . . 0.0 110.99 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.404 ' HA ' ' O ' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -121.05 115.39 23.04 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.446 1.091 . . . . 0.0 109.274 -179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.401 ' O ' ' HB2' ' A' ' 24' ' ' PHE . 69.4 m -113.01 92.45 4.01 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.49 1.118 . . . . 0.0 108.275 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -94.45 131.84 39.71 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.515 1.134 . . . . 0.0 110.318 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.533 HG21 ' CD2' ' B' ' 29' ' ' TYR . 17.0 pt -128.51 141.06 47.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.92 80.43 1.51 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.536 1.147 . . . . 0.0 109.259 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.3 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 46.4 ttt85 . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 87.42 -121.12 5.74 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.558 1.161 . . . . 0.0 110.973 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -118.71 97.51 5.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 0.785 . . . . 0.0 110.312 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 0.7 OUTLIER -119.89 143.74 47.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 108.305 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -118.43 123.17 44.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.465 1.103 . . . . 0.0 109.265 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -104.05 143.81 32.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.552 1.157 . . . . 0.0 110.964 -179.909 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 4.9 m -120.01 94.43 4.39 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.466 1.104 . . . . 0.0 110.344 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . 0.447 HG22 ' HD2' ' B' ' 9' ' ' DPR . 0.5 OUTLIER -128.96 135.44 62.12 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.451 1.095 . . . . 0.0 109.301 179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . 0.447 ' HD2' HG22 ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . 0.418 ' H ' ' C ' ' B' ' 8' ' ' VAL . . . 106.05 4.77 38.57 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.61 1.194 . . . . 0.0 110.96 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.604 ' HG3' ' CZ3' ' B' ' 22' ' ' TRP . 0.0 OUTLIER -104.46 128.77 52.44 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 0.784 . . . . 0.0 110.292 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 46.0 m -85.14 109.64 18.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.443 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.531 ' HB1' ' NE1' ' B' ' 22' ' ' TRP . . . -117.87 123.46 45.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.43 1.082 . . . . 0.0 109.235 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -128.2 162.32 27.25 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 66.5 m-80 -103.05 114.02 27.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.692 ' O ' HG22 ' B' ' 19' ' ' VAL . 18.4 m -109.67 96.85 6.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.39 1.056 . . . . 0.0 110.371 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.401 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -135.9 15.59 3.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.594 1.184 . . . . 0.0 109.277 -179.902 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.692 HG22 ' O ' ' B' ' 16' ' ' THR . 16.4 m -116.9 152.65 18.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 4.2 mm-40 -97.77 129.97 44.75 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.445 ' O ' ' HA ' ' B' ' 13' ' ' ALA . 0.0 OUTLIER -116.68 112.91 21.9 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.275 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.604 ' CZ3' ' HG3' ' B' ' 11' ' ' ARG . 6.2 m95 -122.15 114.61 21.11 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.583 1.177 . . . . 0.0 108.086 179.925 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 44.3 m-70 -111.24 131.08 55.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 0.0 109.616 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . . . . . . . . . 57.2 m-85 -117.05 123.93 48.03 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -129.94 121.58 52.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.306 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -143.58 70.02 1.3 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -88.65 -6.89 72.48 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.539 1.149 . . . . 0.0 110.992 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.533 ' CD2' HG21 ' A' ' 33' ' ' ILE . 5.7 m-85 -99.45 109.85 22.38 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.582 0.813 . . . . 0.0 111.063 179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 7.0 pttt -123.54 114.89 20.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 109.313 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 46.5 t -114.92 138.61 50.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 0.0 108.293 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -123.47 122.85 39.28 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.595 HG22 ' HA ' ' A' ' 29' ' ' TYR . 18.2 pt -133.22 123.91 48.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.515 1.135 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 pp -137.2 119.78 16.02 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 0.0 109.345 179.939 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 2.5 mpt_? . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 110.252 -0.277 . . . . 0.0 110.252 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -122.72 93.5 0.49 Allowed Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.516 1.135 . . . . 0.0 110.965 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -120.37 75.88 1.14 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.483 0.755 . . . . 0.0 110.297 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER -129.44 168.59 16.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 108.301 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -109.51 125.06 52.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.409 1.068 . . . . 0.0 109.268 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 89.2 m-85 -114.25 112.9 23.86 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . 0.462 HG22 ' O ' ' A' ' 7' ' ' THR . 16.2 m -118.15 65.88 0.75 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.374 1.047 . . . . 0.0 110.475 179.937 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.407 ' HB ' ' HD2' ' A' ' 9' ' ' DPR . 30.7 m -121.48 156.35 25.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.575 1.172 . . . . 0.0 109.255 -179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . 0.407 ' HD2' ' HB ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . 95.92 6.82 59.05 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.478 1.111 . . . . 0.0 110.968 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CZ3' ' A' ' 22' ' ' TRP . 0.1 OUTLIER -108.29 139.62 42.73 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.598 0.822 . . . . 0.0 110.257 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 73.6 p -107.31 109.54 21.32 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 1.088 . . . . 0.0 110.33 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.481 ' HA ' ' O ' ' A' ' 21' ' ' LYS . . . -122.2 129.94 52.74 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 109.262 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -124.99 158.62 33.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.539 1.149 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.3 m120 -116.01 110.14 18.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.117 . . . . 0.0 109.221 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.694 ' O ' HG12 ' A' ' 19' ' ' VAL . 1.3 m -111.31 106.72 15.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 1.135 . . . . 0.0 110.459 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -139.73 18.76 2.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . 0.694 HG12 ' O ' ' A' ' 16' ' ' THR . 4.6 p -109.15 151.2 11.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.577 1.173 . . . . 0.0 109.402 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 17.2 mt-30 -110.98 125.05 53.31 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.499 1.125 . . . . 0.0 110.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.481 ' O ' ' HA ' ' A' ' 13' ' ' ALA . 0.1 OUTLIER -120.6 114.22 21.4 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.235 -179.936 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.543 ' CZ3' ' HG3' ' A' ' 11' ' ' ARG . 7.9 m95 -120.83 120.29 35.14 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.534 1.146 . . . . 0.0 107.984 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.7 m170 -117.07 128.49 55.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 1.095 . . . . 0.0 109.654 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.518 ' CE1' ' HD2' ' A' ' 11' ' ' ARG . 31.4 m-85 -115.31 96.9 5.89 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 0.0 110.967 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . . . . . . . . . 93.8 t -115.79 100.72 11.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -136.71 96.01 3.25 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 0.0 109.366 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -99.84 1.48 56.68 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.51 1.131 . . . . 0.0 110.979 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -90.87 113.55 25.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 110.96 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 29.3 mttt -121.78 97.47 5.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' B' ' 31' ' ' CYS . 12.2 m -119.36 92.69 3.86 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.554 1.159 . . . . 0.0 108.28 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.01 132.25 50.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.416 1.072 . . . . 0.0 110.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.594 HD13 ' CE2' ' B' ' 29' ' ' TYR . 4.6 pt -121.38 141.95 39.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.317 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.428 HD22 ' HA ' ' A' ' 34' ' ' LEU . 0.6 OUTLIER -119.58 98.91 6.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.448 1.092 . . . . 0.0 109.331 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.307 -179.964 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . 55.67 -144.64 33.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.515 1.134 . . . . 0.0 111.001 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -118.54 118.13 30.87 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.43 0.724 . . . . 0.0 110.302 179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . . . . . . . . . 1.4 m -122.86 171.17 9.4 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.167 . . . . 0.0 108.284 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -115.7 144.96 43.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.236 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 13.4 m-85 -122.16 135.49 54.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.552 1.157 . . . . 0.0 110.953 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 17.1 m -113.52 84.38 2.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.102 . . . . 0.0 110.411 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . . . . . . . . . 3.9 p -117.75 129.12 74.66 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.545 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . 99.94 6.41 54.14 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.483 1.114 . . . . 0.0 110.944 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.543 ' HG3' ' CE1' ' B' ' 24' ' ' PHE . 8.7 mmp_? -102.8 143.48 32.37 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.572 0.807 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.5 m -90.01 86.55 6.62 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.53 1.144 . . . . 0.0 110.371 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.443 ' HB2' ' HA ' ' B' ' 22' ' ' TRP . . . -107.75 140.64 40.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 109.248 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . . . . . . . . . 3.0 pp -126.49 165.34 19.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.43 1.081 . . . . 0.0 109.306 179.923 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -97.62 113.33 25.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.491 1.119 . . . . 0.0 109.268 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.778 ' O ' HG22 ' B' ' 19' ' ' VAL . 17.7 m -107.04 93.41 4.54 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.575 1.172 . . . . 0.0 110.374 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.431 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.86 16.63 3.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 0.0 109.276 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.778 HG22 ' O ' ' B' ' 16' ' ' THR . 30.4 m -117.52 162.66 15.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 0.0 109.341 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.02 122.44 47.9 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 179.922 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -113.59 122.22 46.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.241 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.443 ' HA ' ' HB2' ' B' ' 13' ' ' ALA . 11.5 m0 -107.95 113.12 26.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 22.1 t-80 -108.91 125.15 51.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.595 1.185 . . . . 0.0 109.654 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.543 ' CE1' ' HG3' ' B' ' 11' ' ' ARG . 8.2 m-30 -111.11 127.49 55.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.161 . . . . 0.0 111.009 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.587 HG13 ' O ' ' B' ' 25' ' ' VAL . 2.9 p -126.76 107.33 16.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.341 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -124.49 87.31 2.7 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -107.49 -3.68 35.04 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.464 1.103 . . . . 0.0 110.96 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.594 ' CE2' HD13 ' A' ' 33' ' ' ILE . 3.9 m-85 -90.57 126.97 36.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.498 0.764 . . . . 0.0 111.098 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -118.15 104.85 11.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.224 -179.876 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . 0.444 ' HA ' ' HA ' ' A' ' 31' ' ' CYS . 42.4 t -113.58 103.85 11.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.573 1.171 . . . . 0.0 108.299 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -116.14 132.38 56.67 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.332 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . . . . . . . . . 10.4 pt -126.59 160.36 34.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.523 1.14 . . . . 0.0 109.311 179.929 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 pp -112.12 131.52 55.4 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.534 1.146 . . . . 0.0 109.225 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 109.218 -179.943 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.257 . . . . 0.0 110.307 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . -41.29 -88.15 0.01 OUTLIER Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.417 1.073 . . . . 0.0 111.006 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.448 ' HG2' ' O ' ' A' ' 3' ' ' GLU . 3.0 pm0 -121.52 109.66 15.09 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 0.748 . . . . 0.0 110.282 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER -126.41 172.65 9.98 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.549 1.155 . . . . 0.0 108.325 179.911 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.488 ' HG2' HD11 ' A' ' 14' ' ' LEU . 51.4 mtpt -111.11 124.86 53.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.274 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -113.76 106.94 15.07 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.422 1.076 . . . . 0.0 110.922 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' THR . . . . . . . . . . . . . 58.7 p -122.72 86.13 2.53 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 0.0 110.369 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.406 ' HA ' ' HD2' ' A' ' 9' ' ' DPR . 67.3 t -105.21 102.09 13.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 0.0 109.382 179.92 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' DPR . . . . . 0.406 ' HD2' ' HA ' ' A' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLY . . . . . . . . . . . . . . . -128.03 9.53 6.69 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.602 1.189 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.465 ' HG3' ' CE2' ' A' ' 24' ' ' PHE . 0.0 OUTLIER -102.12 101.79 12.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.49 0.759 . . . . 0.0 110.311 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' THR . . . . . . . . . . . . . 60.9 p -103.98 100.61 10.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.399 1.062 . . . . 0.0 110.484 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.481 ' CB ' ' HA ' ' A' ' 22' ' ' TRP . . . -117.55 144.97 44.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.224 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.488 HD11 ' HG2' ' A' ' 5' ' ' LYS . 0.2 OUTLIER -126.4 178.75 5.66 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 -179.921 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 94.5 m-20 -112.68 120.16 40.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 109.284 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.586 HG21 ' HD3' ' A' ' 21' ' ' LYS . 3.1 t -121.3 110.11 15.73 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.491 1.119 . . . . 0.0 110.429 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' DPR . . . . . 0.444 ' HD2' ' HA ' ' A' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . -136.36 15.34 3.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.555 1.159 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 33.0 m -121.78 167.19 15.55 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 -179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -110.81 129.98 55.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 110.346 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LYS . . . . . 0.586 ' HD3' HG21 ' A' ' 16' ' ' THR . 31.6 mtpt -117.81 119.95 36.43 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.489 1.118 . . . . 0.0 109.364 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.481 ' HA ' ' CB ' ' A' ' 13' ' ' ALA . 16.2 m95 -106.37 124.95 50.38 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.923 -1.14 . . . . 0.0 107.923 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 43.3 m-70 -113.34 136.38 52.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 0.0 109.587 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' PHE . . . . . 0.465 ' CE2' ' HG3' ' A' ' 11' ' ' ARG . 61.4 m-85 -128.05 119.89 26.33 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 0.0 111.044 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' VAL . . . . . 0.828 HG12 ' HD3' ' A' ' 27' ' ' DPR . 84.6 t -123.69 108.88 21.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.521 1.138 . . . . 0.0 109.328 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -124.77 72.41 1.21 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.467 1.104 . . . . 0.0 109.313 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' DPR . . . . . 0.828 ' HD3' HG12 ' A' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLY . . . . . . . . . . . . . . . -103.69 -7.03 42.87 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.524 1.14 . . . . 0.0 110.992 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' TYR . . . . . 0.492 ' HA ' HG22 ' B' ' 33' ' ' ILE . 4.1 m-85 -99.88 104.24 15.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 0.739 . . . . 0.0 111.041 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.8 ttpm? -110.56 115.23 29.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' CYS . . . . . . . . . . . . . 99.5 m -109.97 117.72 34.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.575 1.172 . . . . 0.0 108.298 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . 0.476 ' O ' ' HG3' ' A' ' 32' ' ' GLU . 9.9 pt-20 -114.0 125.66 54.25 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.204 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.471 HG22 ' HA ' ' B' ' 29' ' ' TYR . 36.1 pt -128.43 130.98 69.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.434 1.084 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 12.3 tp -114.25 111.4 21.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 0.0 109.364 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.48 1.113 . . . . 0.0 109.217 -179.882 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' GLY . . . . . . . . . . . . . . . -155.74 -97.38 0.14 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.502 1.127 . . . . 0.0 111.017 179.882 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -118.83 87.72 2.79 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.31 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' CYS . . . . . 0.417 ' O ' HD23 ' B' ' 14' ' ' LEU . 0.0 OUTLIER -118.81 137.47 53.37 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.494 1.121 . . . . 0.0 108.345 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 28.6 pttt -115.75 136.21 53.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.371 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -117.32 116.93 28.18 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.465 1.103 . . . . 0.0 110.968 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' THR . . . . . . . . . . . . . 13.7 m -116.64 105.13 12.09 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' VAL . . . . . 0.55 HG13 ' O ' ' B' ' 8' ' ' VAL . 12.9 p -106.41 99.29 8.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' DPR . . . . . 0.404 ' HD2' ' HA ' ' B' ' 8' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' GLY . . . . . . . . . . . . . . . -132.89 2.96 4.88 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.55 1.156 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' ARG . . . . . 0.669 ' HG3' ' CD1' ' B' ' 24' ' ' PHE . 15.9 ttm180 -101.86 118.06 36.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 0.777 . . . . 0.0 110.375 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.9 t -100.84 122.32 43.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 1.156 . . . . 0.0 110.372 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . 0.519 ' HB2' ' CG ' ' B' ' 22' ' ' TRP . . . -128.83 146.71 50.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 179.919 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' LEU . . . . . 0.417 HD23 ' O ' ' B' ' 4' ' ' CYS . 0.4 OUTLIER -120.42 166.67 13.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.317 179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 53.2 t-20 -116.81 112.47 21.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.451 1.094 . . . . 0.0 109.35 -179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' THR . . . . . 0.453 ' HA ' ' HD2' ' B' ' 17' ' ' DPR . 3.7 m -106.84 96.91 6.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 0.0 110.378 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' DPR . . . . . 0.453 ' HD2' ' HA ' ' B' ' 16' ' ' THR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' ALA . . . . . . . . . . . . . . . -135.09 14.64 3.55 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.384 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 76.7 t -112.43 145.35 18.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 109.262 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' GLN . . . . . . . . . . . . . 25.1 mm-40 -106.68 121.38 44.23 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.323 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.78 116.92 26.89 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 109.221 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' TRP . . . . . 0.519 ' CG ' ' HB2' ' B' ' 13' ' ' ALA . 10.2 m0 -110.75 121.61 45.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 0.0 108.002 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' HIS . . . . . . . . . . . . . 41.4 m-70 -111.89 145.23 39.88 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.14 . . . . 0.0 109.56 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' PHE . . . . . 0.669 ' CD1' ' HG3' ' B' ' 11' ' ' ARG . 0.5 OUTLIER -137.89 113.91 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.442 1.089 . . . . 0.0 110.983 179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' VAL . . . . . 0.584 HG22 ' HD3' ' B' ' 27' ' ' DPR . 8.2 p -122.05 113.12 37.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.282 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -124.8 74.54 1.35 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.514 1.134 . . . . 0.0 109.266 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' DPR . . . . . 0.584 ' HD3' HG22 ' B' ' 25' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' GLY . . . . . . . . . . . . . . . -105.03 -9.97 33.21 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.543 1.152 . . . . 0.0 110.964 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' TYR . . . . . 0.471 ' HA ' HG22 ' A' ' 33' ' ' ILE . 3.7 m-85 -107.11 99.9 9.42 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.444 0.732 . . . . 0.0 110.969 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' LYS . . . . . 0.443 ' HA ' ' O ' ' B' ' 24' ' ' PHE . 1.2 ptmt -115.03 131.04 57.05 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' CYS . . . . . . . . . . . . . 38.6 m -110.49 133.37 53.35 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 1.175 . . . . 0.0 108.348 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -110.74 112.67 24.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 1.137 . . . . 0.0 110.268 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' ILE . . . . . 0.492 HG22 ' HA ' ' A' ' 29' ' ' TYR . 13.4 pt -134.43 132.67 55.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.102 . . . . 0.0 109.308 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.643 ' O ' HD22 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -118.93 157.9 26.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.308 -179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.086 . . . . 0.0 109.3 179.998 . . . . . . . . 0 0 . 1 stop_ save_