data_2lwb_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 2lwb _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.23 0.072 0 CA-C-O 120.891 0.376 . . . . 75.31 110.858 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 46.67 56.87 6.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.152 -0.476 . . . . 73.43 110.915 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.43 -33.57 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.182 -0.463 . . . . 65.24 110.838 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -65.79 148.22 52.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.53 110.885 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -64.98 -26.52 68.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.224 -0.444 . . . . 71.14 110.907 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.6 mtmt -103.08 -3.91 25.27 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 74.44 110.925 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -53.55 147.05 11.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.184 -0.462 . . . . 75.23 110.887 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -127.67 135.44 50.22 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.112 -0.495 . . . . 75.41 110.849 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -58.03 -65.75 0.59 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.183 -0.462 . . . . 72.12 110.894 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -69.49 -49.45 54.62 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.226 -0.443 . . . . 75.4 110.893 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.6 tp -59.99 -14.8 17.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.161 -0.472 . . . . 72.21 110.965 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . . . . . . . . . 17.0 t90 -41.93 -36.35 1.06 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.174 -0.466 . . . . 74.04 110.929 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.207 -0.451 . . . . 71.45 110.86 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.912 0.387 . . . . 63.33 110.834 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.405 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.3 OUTLIER 47.55 56.43 7.06 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.21 -0.45 . . . . 70.44 110.899 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 179.34 -32.22 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.192 -0.458 . . . . 62.41 110.861 -179.878 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.416 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -66.27 152.96 43.82 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.11 -0.495 . . . . 73.32 110.865 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -68.4 -31.8 71.4 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.211 -0.449 . . . . 72.42 110.871 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.416 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 35.2 mtmt -95.66 -5.55 42.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.175 -0.466 . . . . 72.42 110.899 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.405 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.68 145.82 22.72 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.194 -0.457 . . . . 71.42 110.943 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.5 OUTLIER -127.98 132.53 49.17 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 75.21 110.864 179.904 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.402 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.7 -65.15 0.68 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.188 -0.46 . . . . 74.11 110.9 -179.932 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -70.6 -50.81 33.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.267 -0.424 . . . . 74.15 110.889 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.68 -16.94 12.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.137 -0.483 . . . . 71.14 110.918 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.417 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 16.6 t90 -42.86 -35.11 1.09 Allowed 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.187 -0.461 . . . . 73.24 110.905 179.886 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 3.6 t0 . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.238 -0.437 . . . . 72.24 110.844 179.975 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.118 0 CA-C-O 120.846 0.355 . . . . 60.21 110.899 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 48.22 54.71 9.84 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 74.02 110.935 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.222 -0.445 . . . . 74.45 110.88 -179.828 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 19.2 t60 -64.89 153.27 40.81 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.106 -0.497 . . . . 75.43 110.853 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -68.39 -32.33 72.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.196 -0.456 . . . . 74.54 110.866 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.21 -5.26 44.26 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.136 -0.484 . . . . 75.31 110.938 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.425 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.59 145.89 26.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 73.33 110.934 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.84 132.04 47.75 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.119 -0.492 . . . . 75.51 110.877 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.404 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.77 -65.34 0.65 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.234 -0.439 . . . . 75.43 110.904 -179.946 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 27.5 mt-10 -70.18 -50.77 36.81 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.219 -0.446 . . . . 72.34 110.911 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.83 -17.05 13.78 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.144 -0.48 . . . . 74.3 110.902 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.416 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.64 -35.58 1.15 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.182 -0.463 . . . . 74.54 110.945 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.365 0 CA-C-N 116.225 -0.443 . . . . 75.33 110.903 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.912 0.386 . . . . 73.41 110.842 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.419 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.75 54.89 9.22 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 73.12 110.9 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.75 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.195 -0.457 . . . . 74.11 110.844 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.1 152.88 42.4 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.154 -0.476 . . . . 73.41 110.824 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -68.21 -32.02 71.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 73.14 110.875 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 31.3 mtmt -95.63 -4.82 43.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.163 -0.471 . . . . 71.45 110.902 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.419 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.98 145.85 28.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.229 -0.441 . . . . 74.23 110.919 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.42 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 3.0 m-20 -128.61 132.09 48.14 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.085 -0.507 . . . . 73.34 110.864 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.401 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.64 -65.39 0.64 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.154 -0.476 . . . . 75.22 110.918 -179.929 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -70.33 -50.85 34.81 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.239 -0.437 . . . . 75.51 110.878 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.66 -17.14 13.15 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.178 -0.464 . . . . 74.24 110.908 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.42 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -42.63 -35.56 1.14 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.211 -0.449 . . . . 75.41 110.937 179.884 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 74.13 110.833 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.861 0.362 . . . . 74.0 110.844 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 48.02 55.34 8.79 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.199 -0.455 . . . . 74.02 110.893 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.23 -31.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.191 -0.459 . . . . 64.24 110.845 -179.889 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.14 153.73 40.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.138 -0.483 . . . . 74.24 110.868 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -68.77 -32.8 72.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.206 -0.452 . . . . 73.23 110.876 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.6 mtmt -94.76 -5.43 45.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.166 -0.47 . . . . 71.23 110.879 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.422 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.39 146.03 25.54 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.252 -0.431 . . . . 74.32 110.879 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -128.83 131.68 47.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.109 -0.496 . . . . 71.04 110.877 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.405 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.81 -65.19 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.221 -0.445 . . . . 74.15 110.919 -179.919 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -70.33 -50.97 33.67 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.25 -0.432 . . . . 62.22 110.905 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.1 tp -57.37 -17.49 12.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.196 -0.456 . . . . 75.03 110.896 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.417 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.69 -35.19 1.06 Allowed 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.181 -0.463 . . . . 72.0 110.938 179.893 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.6 t70 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.256 -0.429 . . . . 51.14 110.869 179.905 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.869 0.366 . . . . 73.1 110.908 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.7 OUTLIER 48.07 55.35 8.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 71.43 110.867 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.21 -31.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.214 -0.448 . . . . 65.25 110.848 -179.9 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.16 153.79 39.88 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.155 -0.475 . . . . 74.23 110.838 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -68.9 -32.64 72.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.22 -0.446 . . . . 72.41 110.868 -179.922 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 33.8 mtmt -94.83 -5.52 44.89 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 74.3 110.874 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.421 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.21 146.01 24.73 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.2 -0.454 . . . . 74.23 110.979 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.3 m-20 -128.84 131.77 47.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.172 -0.467 . . . . 54.54 110.875 179.891 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.406 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.83 -65.2 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.202 -0.454 . . . . 75.54 110.905 -179.914 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -70.33 -50.98 33.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.259 -0.428 . . . . 75.33 110.915 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.1 tp -57.32 -17.5 12.54 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 75.52 110.91 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.416 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.6 t90 -42.71 -35.2 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.199 -0.455 . . . . 74.25 110.917 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 C--N 1.328 -0.357 0 CA-C-N 116.238 -0.437 . . . . 74.31 110.879 179.928 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.838 0.351 . . . . 73.44 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.417 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.76 54.9 9.22 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 75.32 110.915 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.57 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.867 -179.884 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.0 t60 -65.09 152.87 42.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.112 -0.495 . . . . 74.54 110.883 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.23 -31.89 71.7 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.245 -0.434 . . . . 74.01 110.897 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.9 mtmt -95.78 -4.73 43.41 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.164 -0.471 . . . . 74.01 110.917 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.417 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.95 145.93 28.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.238 -0.437 . . . . 71.35 110.903 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.418 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.3 m-20 -128.42 132.26 48.46 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.122 -0.49 . . . . 62.51 110.889 179.874 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.402 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.86 -65.49 0.63 Allowed 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.224 -0.444 . . . . 74.14 110.92 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -70.2 -50.63 38.12 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 74.04 110.875 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -58.01 -16.82 13.97 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 75.22 110.895 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.418 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.7 t90 -42.73 -35.7 1.22 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.181 -0.463 . . . . 74.31 110.884 179.905 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.2 t0 . . . . . 0 C--N 1.328 -0.335 0 CA-C-N 116.288 -0.414 . . . . 75.43 110.819 179.991 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.912 0.386 . . . . 72.22 110.802 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.417 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.72 54.94 9.13 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.905 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 179.58 -31.87 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.233 -0.44 . . . . 73.31 110.865 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.08 152.86 42.43 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.119 -0.491 . . . . 74.04 110.88 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.28 -31.83 71.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.233 -0.44 . . . . 73.25 110.871 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.7 mtmt -95.83 -4.71 43.29 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.185 -0.461 . . . . 75.53 110.886 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.417 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -57.02 146.04 28.51 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.184 -0.462 . . . . 65.31 110.926 -179.941 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.58 132.23 48.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.106 -0.497 . . . . 74.03 110.822 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.403 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.82 -65.49 0.63 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.145 -0.479 . . . . 72.03 110.929 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -70.2 -50.66 37.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.228 -0.442 . . . . 74.31 110.909 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.99 -16.77 13.64 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.108 -0.496 . . . . 71.31 110.947 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.417 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.6 t90 -42.77 -35.67 1.22 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 74.34 110.893 179.892 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.357 0 CA-C-N 116.259 -0.428 . . . . 65.12 110.888 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.891 0.376 . . . . 53.12 110.851 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.82 54.62 9.67 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 72.43 110.935 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.58 -31.83 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.241 -0.436 . . . . 74.31 110.864 -179.887 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.409 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.1 t60 -64.9 152.87 41.98 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 74.22 110.875 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.15 -31.98 71.93 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.222 -0.445 . . . . 60.0 110.886 -179.848 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.409 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 26.5 mtmt -95.72 -4.84 43.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.107 -0.497 . . . . 72.54 110.845 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.422 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.87 145.69 28.92 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.219 -0.446 . . . . 73.35 110.908 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.426 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.13 132.03 48.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.095 -0.502 . . . . 72.1 110.879 179.869 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -57.67 -65.61 0.61 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.168 -0.469 . . . . 73.45 110.891 -179.911 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -70.36 -50.92 33.87 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.262 -0.426 . . . . 74.15 110.878 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.1 tp -57.52 -17.09 11.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.119 -0.491 . . . . 74.33 110.912 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.426 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.5 -35.64 1.11 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.181 -0.463 . . . . 75.21 110.924 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 . . . . . 0 C--N 1.329 -0.319 0 CA-C-N 116.223 -0.444 . . . . 75.54 110.909 179.934 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.84 0.353 . . . . 70.24 110.878 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.84 54.68 9.6 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.191 -0.458 . . . . 73.43 110.876 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.59 -31.9 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.44 . . . . 75.22 110.822 -179.883 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.41 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.4 t60 -64.86 152.98 41.54 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 63.23 110.913 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -68.23 -32.14 72.12 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.262 -0.426 . . . . 72.04 110.885 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.41 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.58 -4.8 43.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.093 -0.503 . . . . 74.15 110.891 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.421 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.88 145.65 29.09 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.232 -0.44 . . . . 73.23 110.906 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.426 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.15 131.98 48.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 71.45 110.855 179.9 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -57.6 -65.69 0.59 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.201 -0.454 . . . . 75.42 110.911 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -70.41 -50.89 33.85 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.218 -0.446 . . . . 73.15 110.918 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.403 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.46 -17.13 11.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.155 -0.475 . . . . 74.12 110.923 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.426 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.4 t90 -42.53 -35.6 1.12 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.184 -0.462 . . . . 73.55 110.878 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.0 t70 . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.239 -0.437 . . . . 75.32 110.893 179.955 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.846 0.355 . . . . 62.01 110.902 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . 0.418 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 48.23 50.73 15.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.241 -0.436 . . . . 73.11 110.914 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 27.9 p -175.6 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.201 -0.454 . . . . 73.34 110.853 -179.876 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 16.8 t60 -64.04 152.86 39.14 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.136 -0.483 . . . . 74.52 110.876 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.56 -31.62 70.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.195 -0.457 . . . . 74.32 110.911 -179.912 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.1 mtmt -95.53 -5.86 41.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.159 -0.473 . . . . 71.33 110.875 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.418 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.47 145.8 21.74 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.237 -0.438 . . . . 63.24 110.918 -179.923 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.427 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.0 m-20 -127.94 132.07 49.27 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.095 -0.502 . . . . 72.45 110.895 179.889 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -57.66 -65.71 0.59 Allowed 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.204 -0.453 . . . . 73.21 110.883 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -70.42 -50.79 34.76 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.258 -0.428 . . . . 62.12 110.911 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.4 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.65 -16.9 11.99 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.147 -0.479 . . . . 74.54 110.94 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.427 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.6 -35.55 1.13 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 72.12 110.91 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 74.5 m-20 . . . . . 0 C--N 1.328 -0.362 0 CA-C-N 116.263 -0.426 . . . . 73.03 110.892 179.89 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.843 0.354 . . . . 73.34 110.843 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.0 56.75 6.39 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.461 . . . . 74.13 110.926 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.63 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.205 -0.452 . . . . 73.3 110.871 -179.87 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.4 t60 -67.68 151.53 47.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.136 -0.484 . . . . 73.41 110.845 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.6 pt-20 -68.14 -30.09 69.14 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.178 -0.465 . . . . 75.24 110.876 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.31 -3.32 37.44 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.177 -0.465 . . . . 75.35 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.63 145.03 29.82 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.251 -0.431 . . . . 74.22 110.89 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.536 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 4.8 m-20 -126.18 131.28 52.03 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.11 -0.495 . . . . 75.22 110.917 179.881 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.31 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.226 -0.443 . . . . 72.2 110.911 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -72.79 -52.13 16.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.234 -0.439 . . . . 75.54 110.839 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.425 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.1 -18.22 3.48 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.192 -0.458 . . . . 74.53 110.928 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.536 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.3 t90 -41.65 -37.12 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.161 -0.472 . . . . 75.33 110.902 179.861 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 12.5 t70 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.247 -0.433 . . . . 74.52 110.894 179.932 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.92 0.39 . . . . 74.1 110.847 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.16 56.7 6.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.202 -0.453 . . . . 72.55 110.904 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.64 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.229 -0.441 . . . . 74.12 110.854 -179.881 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.6 t60 -67.64 151.6 47.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.171 -0.468 . . . . 72.3 110.827 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -68.2 -30.17 69.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.199 -0.455 . . . . 62.42 110.871 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.25 -3.28 37.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 73.24 110.871 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.69 144.95 30.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.204 -0.453 . . . . 64.5 110.944 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.536 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.5 m-20 -126.14 131.25 52.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.103 -0.499 . . . . 74.51 110.907 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.23 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.213 -0.449 . . . . 75.33 110.939 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -72.79 -52.11 16.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.431 . . . . 70.34 110.878 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.12 -18.21 3.5 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.127 -0.488 . . . . 71.42 110.886 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.536 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.71 -37.09 1.12 Allowed 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.2 -0.455 . . . . 71.34 110.915 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.218 -0.447 . . . . 73.03 110.883 179.877 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.859 0.362 . . . . 73.21 110.866 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.1 56.75 6.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.194 -0.457 . . . . 72.33 110.885 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.65 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.25 -0.432 . . . . 70.44 110.845 -179.912 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.6 t60 -67.66 151.57 47.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 74.53 110.824 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -68.17 -30.05 69.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.17 -0.468 . . . . 64.25 110.894 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.5 mtmt -98.37 -3.15 37.62 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.169 -0.469 . . . . 74.44 110.885 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.82 144.99 30.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.205 -0.452 . . . . 74.51 110.909 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.9 m-20 -126.17 131.29 52.04 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.133 -0.485 . . . . 71.21 110.866 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.238 -0.437 . . . . 74.14 110.891 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -72.77 -52.15 16.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.245 -0.434 . . . . 72.35 110.896 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.03 -18.25 3.41 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 73.25 110.956 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.535 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.09 1.09 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.193 -0.458 . . . . 74.4 110.923 179.897 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 36.5 t70 . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 74.24 110.847 179.932 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.851 0.358 . . . . 73.21 110.917 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.15 56.67 6.56 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.198 -0.456 . . . . 74.52 110.893 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.61 -32.63 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.263 -0.426 . . . . 65.43 110.835 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.3 t60 -67.64 151.52 47.15 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.114 -0.494 . . . . 74.33 110.838 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 20.4 pt-20 -68.11 -30.13 69.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.212 -0.449 . . . . 72.03 110.87 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.6 mtmt -98.24 -3.43 37.42 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.158 -0.474 . . . . 74.12 110.903 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.52 145.02 29.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.233 -0.44 . . . . 74.41 110.95 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.534 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 9.5 m-20 -126.25 131.31 51.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 71.52 110.875 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.24 -68.81 0.15 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.216 -0.447 . . . . 74.43 110.897 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -72.75 -52.13 16.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 74.03 110.889 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.425 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.13 -18.17 3.47 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.162 -0.472 . . . . 73.24 110.931 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.534 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.13 1.1 Allowed 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.206 -0.452 . . . . 70.22 110.937 179.844 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 63.33 110.854 179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.121 0 CA-C-O 120.845 0.355 . . . . 74.45 110.865 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.01 56.76 6.38 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.184 -0.462 . . . . 70.25 110.928 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.65 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.191 -0.459 . . . . 65.22 110.861 -179.909 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -67.69 151.66 46.9 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.15 -0.477 . . . . 75.2 110.821 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -68.24 -30.16 69.15 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 73.13 110.884 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.4 mtmt -98.24 -3.31 37.69 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.213 -0.449 . . . . 63.04 110.903 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.56 144.93 29.84 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.233 -0.439 . . . . 74.34 110.933 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.536 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.8 m-20 -126.15 131.33 52.06 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.122 -0.49 . . . . 73.02 110.896 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.921 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -72.8 -52.1 16.3 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.182 -0.463 . . . . 73.42 110.899 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.06 -18.28 3.49 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.148 -0.478 . . . . 74.32 110.918 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.536 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.65 -37.11 1.09 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.455 . . . . 73.44 110.909 179.91 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 20.8 t70 . . . . . 0 C--N 1.328 -0.343 0 CA-C-N 116.22 -0.446 . . . . 74.33 110.894 179.93 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.093 0 CA-C-O 120.897 0.38 . . . . 62.42 110.868 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.22 56.66 6.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 74.2 110.901 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.59 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.263 -0.426 . . . . 74.11 110.902 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -67.64 151.55 47.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.119 -0.491 . . . . 73.15 110.827 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -68.14 -30.11 69.16 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 71.43 110.899 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.24 -3.47 37.34 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 75.41 110.868 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.52 144.99 29.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.26 -0.427 . . . . 75.5 110.901 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.7 m-20 -126.18 131.25 52.04 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.077 -0.51 . . . . 64.32 110.889 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.3 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.266 -0.425 . . . . 75.34 110.911 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -72.75 -52.05 16.67 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.243 -0.435 . . . . 65.03 110.891 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.429 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.21 -18.2 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.468 . . . . 73.11 110.875 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.535 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.63 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.22 -0.446 . . . . 71.52 110.928 179.886 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.242 -0.435 . . . . 70.2 110.85 179.965 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.857 0.36 . . . . 65.14 110.863 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.06 56.69 6.49 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.223 -0.444 . . . . 75.35 110.905 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -179.54 -32.81 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 75.32 110.861 -179.896 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.4 t60 -67.48 151.47 47.32 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.11 -0.495 . . . . 75.14 110.864 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 15.2 pt-20 -68.13 -30.05 69.1 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.219 -0.446 . . . . 74.13 110.847 -179.897 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.34 -3.32 37.32 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 63.14 110.93 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.57 145.04 29.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.456 . . . . 71.12 110.937 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -126.25 131.33 51.95 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.126 -0.488 . . . . 71.44 110.867 179.892 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 53.53 110.897 -179.922 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -72.77 -52.11 16.35 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.259 -0.428 . . . . 72.5 110.842 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.14 -18.2 3.52 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.164 -0.471 . . . . 74.01 110.915 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' TRP . . . . . 0.535 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -41.64 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.206 -0.452 . . . . 75.51 110.919 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.18 -0.464 . . . . 72.24 110.845 179.969 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.232 0.165 0 CA-C-O 120.86 0.362 . . . . 64.21 110.911 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 8.2 t 51.59 28.49 4.71 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.461 . . . . 71.1 110.885 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.35 3.69 13.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.155 -0.475 . . . . 61.32 110.834 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -153.0 153.04 32.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.236 -0.438 . . . . 73.1 110.907 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -156.0 142.52 18.59 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.241 -0.436 . . . . 75.31 110.858 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 46.67 56.87 6.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.152 -0.476 . . . . 73.43 110.915 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.43 -33.57 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.182 -0.463 . . . . 65.24 110.838 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -65.79 148.22 52.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 73.53 110.885 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -64.98 -26.52 68.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.224 -0.444 . . . . 71.14 110.907 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.6 mtmt -103.08 -3.91 25.27 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 74.44 110.925 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -53.55 147.05 11.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.184 -0.462 . . . . 75.23 110.887 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -127.67 135.44 50.22 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.112 -0.495 . . . . 75.41 110.849 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -58.03 -65.75 0.59 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.183 -0.462 . . . . 72.12 110.894 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -69.49 -49.45 54.62 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.226 -0.443 . . . . 75.4 110.893 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.6 tp -59.99 -14.8 17.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.161 -0.472 . . . . 72.21 110.965 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . . . . . . . . . 17.0 t90 -41.93 -36.35 1.06 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.174 -0.466 . . . . 74.04 110.929 179.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.42 -41.58 9.4 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.207 -0.451 . . . . 71.45 110.86 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.23 -15.26 15.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.219 -0.446 . . . . 74.24 110.921 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 24.1 m95 -96.1 24.66 5.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 72.14 110.925 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 4.4 p . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.198 -0.455 . . . . 73.43 110.855 -179.976 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.232 0.171 0 CA-C-O 120.851 0.357 . . . . 74.31 110.889 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 53.82 26.27 5.94 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.177 -0.465 . . . . 72.55 110.872 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.74 7.69 13.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.17 -0.468 . . . . 72.43 110.879 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -155.71 153.09 29.39 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 75.11 110.963 -179.921 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.62 144.08 20.26 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.248 -0.433 . . . . 63.33 110.834 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.405 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.3 OUTLIER 47.55 56.43 7.06 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.21 -0.45 . . . . 70.44 110.899 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 179.34 -32.22 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.192 -0.458 . . . . 62.41 110.861 -179.878 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.416 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -66.27 152.96 43.82 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.11 -0.495 . . . . 73.32 110.865 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -68.4 -31.8 71.4 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.211 -0.449 . . . . 72.42 110.871 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.416 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 35.2 mtmt -95.66 -5.55 42.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.175 -0.466 . . . . 72.42 110.899 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.405 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.68 145.82 22.72 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.194 -0.457 . . . . 71.42 110.943 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.5 OUTLIER -127.98 132.53 49.17 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 75.21 110.864 179.904 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.402 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.7 -65.15 0.68 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.188 -0.46 . . . . 74.11 110.9 -179.932 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -70.6 -50.81 33.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.267 -0.424 . . . . 74.15 110.889 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.68 -16.94 12.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.137 -0.483 . . . . 71.14 110.918 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.417 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 16.6 t90 -42.86 -35.11 1.09 Allowed 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.187 -0.461 . . . . 73.24 110.905 179.886 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -45.24 -38.93 5.9 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.238 -0.437 . . . . 72.24 110.844 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -21.14 13.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.222 -0.444 . . . . 74.24 110.905 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 21.2 m95 -89.09 11.26 18.98 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.181 -0.463 . . . . 71.14 110.947 179.906 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 75.34 110.846 179.99 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 79.4 m-20 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.801 0.334 . . . . 72.34 110.871 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 48.67 32.8 3.75 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 65.4 110.861 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -119.29 0.53 11.17 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.224 -0.443 . . . . 65.21 110.9 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -157.0 152.4 26.54 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.187 -0.46 . . . . 73.3 110.943 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -155.3 145.57 21.87 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.224 -0.444 . . . . 60.21 110.899 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 48.22 54.71 9.84 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 74.02 110.935 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.222 -0.445 . . . . 74.45 110.88 -179.828 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 19.2 t60 -64.89 153.27 40.81 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.106 -0.497 . . . . 75.43 110.853 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -68.39 -32.33 72.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.196 -0.456 . . . . 74.54 110.866 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.21 -5.26 44.26 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.136 -0.484 . . . . 75.31 110.938 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.425 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.59 145.89 26.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 73.33 110.934 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.84 132.04 47.75 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.119 -0.492 . . . . 75.51 110.877 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.404 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.77 -65.34 0.65 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.234 -0.439 . . . . 75.43 110.904 -179.946 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 27.5 mt-10 -70.18 -50.77 36.81 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.219 -0.446 . . . . 72.34 110.911 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.83 -17.05 13.78 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.144 -0.48 . . . . 74.3 110.902 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.416 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.64 -35.58 1.15 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.182 -0.463 . . . . 74.54 110.945 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -45.45 -40.39 8.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.225 -0.443 . . . . 75.33 110.903 179.868 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.31 -19.13 14.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.175 -0.466 . . . . 75.44 110.878 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 19.0 m95 -91.18 14.08 15.26 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.2 -0.454 . . . . 70.5 110.911 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.46 . . . . 64.35 110.897 -179.994 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.881 0.372 . . . . 74.15 110.88 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.57 29.1 5.15 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.179 -0.464 . . . . 70.44 110.905 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 3.74 11.65 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 75.24 110.821 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.57 152.72 27.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.237 -0.438 . . . . 74.14 110.94 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.33 146.02 22.24 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.234 -0.439 . . . . 73.41 110.842 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.419 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.75 54.89 9.22 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 73.12 110.9 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.75 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.195 -0.457 . . . . 74.11 110.844 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.1 152.88 42.4 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.154 -0.476 . . . . 73.41 110.824 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -68.21 -32.02 71.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 73.14 110.875 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 31.3 mtmt -95.63 -4.82 43.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.163 -0.471 . . . . 71.45 110.902 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.419 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.98 145.85 28.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.229 -0.441 . . . . 74.23 110.919 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.42 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 3.0 m-20 -128.61 132.09 48.14 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.085 -0.507 . . . . 73.34 110.864 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.401 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.64 -65.39 0.64 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.154 -0.476 . . . . 75.22 110.918 -179.929 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -70.33 -50.85 34.81 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.239 -0.437 . . . . 75.51 110.878 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.66 -17.14 13.15 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.178 -0.464 . . . . 74.24 110.908 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.42 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -42.63 -35.56 1.14 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.211 -0.449 . . . . 75.41 110.937 179.884 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.54 -40.42 8.61 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 74.13 110.833 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.15 -19.18 14.61 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.215 -0.448 . . . . 75.4 110.877 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -91.06 13.86 15.64 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.224 -0.444 . . . . 73.02 110.932 179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.1 m . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.261 -0.427 . . . . 71.51 110.858 179.996 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 20.8 m120 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.864 0.364 . . . . 71.22 110.895 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -153.46 21.04 0.55 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.212 -0.449 . . . . 74.23 110.931 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -112.29 -10.56 13.8 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 75.53 110.889 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.1 p90 -140.24 151.07 44.86 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.224 -0.444 . . . . 72.0 110.89 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.54 145.26 21.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 74.0 110.844 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 48.02 55.34 8.79 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.199 -0.455 . . . . 74.02 110.893 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.23 -31.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.191 -0.459 . . . . 64.24 110.845 -179.889 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.14 153.73 40.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.138 -0.483 . . . . 74.24 110.868 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -68.77 -32.8 72.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.206 -0.452 . . . . 73.23 110.876 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.6 mtmt -94.76 -5.43 45.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.166 -0.47 . . . . 71.23 110.879 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.422 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.39 146.03 25.54 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.252 -0.431 . . . . 74.32 110.879 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -128.83 131.68 47.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.109 -0.496 . . . . 71.04 110.877 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.405 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.81 -65.19 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.221 -0.445 . . . . 74.15 110.919 -179.919 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -70.33 -50.97 33.67 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.25 -0.432 . . . . 62.22 110.905 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.1 tp -57.37 -17.49 12.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.196 -0.456 . . . . 75.03 110.896 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.417 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.69 -35.19 1.06 Allowed 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.181 -0.463 . . . . 72.0 110.938 179.893 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -45.35 -40.12 7.53 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.256 -0.429 . . . . 51.14 110.869 179.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.06 -19.15 14.28 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.21 -0.45 . . . . 74.41 110.862 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 15.2 m95 -90.22 12.12 19.02 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.237 -0.438 . . . . 74.11 110.909 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.6 m . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.244 -0.435 . . . . 74.41 110.896 -179.957 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 20.7 m120 . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.837 0.351 . . . . 75.23 110.899 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -153.44 21.05 0.55 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.175 -0.466 . . . . 72.13 110.861 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -112.24 -10.45 13.83 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 74.44 110.846 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.1 p90 -140.3 151.02 44.74 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.234 -0.439 . . . . 74.12 110.956 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.53 145.23 21.26 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.273 -0.421 . . . . 73.1 110.908 179.893 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.7 OUTLIER 48.07 55.35 8.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 71.43 110.867 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.21 -31.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.214 -0.448 . . . . 65.25 110.848 -179.9 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.16 153.79 39.88 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.155 -0.475 . . . . 74.23 110.838 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -68.9 -32.64 72.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.22 -0.446 . . . . 72.41 110.868 -179.922 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 33.8 mtmt -94.83 -5.52 44.89 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 74.3 110.874 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.421 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.21 146.01 24.73 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.2 -0.454 . . . . 74.23 110.979 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.416 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.3 m-20 -128.84 131.77 47.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.172 -0.467 . . . . 54.54 110.875 179.891 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.406 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.83 -65.2 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.202 -0.454 . . . . 75.54 110.905 -179.914 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -70.33 -50.98 33.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.259 -0.428 . . . . 75.33 110.915 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.1 tp -57.32 -17.5 12.54 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 75.52 110.91 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.416 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.6 t90 -42.71 -35.2 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.199 -0.455 . . . . 74.25 110.917 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.36 -40.08 7.51 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.238 -0.437 . . . . 74.31 110.879 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -19.22 14.26 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.217 -0.447 . . . . 75.34 110.904 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 15.2 m95 -90.11 11.96 19.28 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.224 -0.444 . . . . 74.55 110.912 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.1 m . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.197 -0.456 . . . . 72.2 110.874 -179.976 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.859 0.362 . . . . 74.42 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER 51.66 28.8 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.131 -0.486 . . . . 73.31 110.881 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -118.16 3.98 12.0 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.196 -0.457 . . . . 72.53 110.908 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.59 152.81 27.7 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.163 -0.471 . . . . 75.51 110.918 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.27 145.99 22.29 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.238 -0.437 . . . . 73.44 110.89 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.417 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.76 54.9 9.22 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 75.32 110.915 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.57 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.867 -179.884 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.0 t60 -65.09 152.87 42.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.112 -0.495 . . . . 74.54 110.883 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.23 -31.89 71.7 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.245 -0.434 . . . . 74.01 110.897 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.9 mtmt -95.78 -4.73 43.41 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.164 -0.471 . . . . 74.01 110.917 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.417 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.95 145.93 28.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.238 -0.437 . . . . 71.35 110.903 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.418 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.3 m-20 -128.42 132.26 48.46 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.122 -0.49 . . . . 62.51 110.889 179.874 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.402 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.86 -65.49 0.63 Allowed 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.224 -0.444 . . . . 74.14 110.92 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -70.2 -50.63 38.12 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 74.04 110.875 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -58.01 -16.82 13.97 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 75.22 110.895 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.418 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.7 t90 -42.73 -35.7 1.22 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.181 -0.463 . . . . 74.31 110.884 179.905 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -45.27 -39.5 6.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.288 -0.414 . . . . 75.43 110.819 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.13 -20.4 13.84 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.22 -0.445 . . . . 73.41 110.925 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 21.3 m95 -89.3 12.04 17.25 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.199 -0.455 . . . . 70.32 110.891 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 12.9 m . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.245 -0.434 . . . . 65.23 110.877 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.875 0.369 . . . . 75.01 110.923 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER 51.66 28.85 5.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.141 -0.482 . . . . 75.2 110.898 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -118.27 3.94 11.93 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 62.43 110.877 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.6 152.78 27.64 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.31 110.945 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.27 145.99 22.29 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.238 -0.437 . . . . 72.22 110.802 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.417 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.72 54.94 9.13 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.905 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 179.58 -31.87 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.233 -0.44 . . . . 73.31 110.865 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.08 152.86 42.43 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.119 -0.491 . . . . 74.04 110.88 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.28 -31.83 71.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.233 -0.44 . . . . 73.25 110.871 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.7 mtmt -95.83 -4.71 43.29 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.185 -0.461 . . . . 75.53 110.886 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.417 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -57.02 146.04 28.51 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.184 -0.462 . . . . 65.31 110.926 -179.941 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.417 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.58 132.23 48.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.106 -0.497 . . . . 74.03 110.822 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.403 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.82 -65.49 0.63 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.145 -0.479 . . . . 72.03 110.929 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -70.2 -50.66 37.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.228 -0.442 . . . . 74.31 110.909 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.2 tp -57.99 -16.77 13.64 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.108 -0.496 . . . . 71.31 110.947 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.417 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.6 t90 -42.77 -35.67 1.22 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 74.34 110.893 179.892 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -45.26 -39.43 6.45 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.259 -0.428 . . . . 65.12 110.888 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.18 -20.53 13.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.215 -0.448 . . . . 75.22 110.919 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 21.4 m95 -89.16 11.92 17.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.207 -0.452 . . . . 74.41 110.904 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.278 -0.419 . . . . 70.24 110.86 179.979 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.876 0.37 . . . . 74.03 110.878 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.61 28.84 4.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 71.32 110.907 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.3 3.73 11.92 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.115 -0.493 . . . . 70.13 110.866 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.56 152.71 27.62 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.188 -0.46 . . . . 73.35 110.908 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.34 146.3 22.49 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.209 -0.45 . . . . 53.12 110.851 179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.422 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.82 54.62 9.67 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 72.43 110.935 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.58 -31.83 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.241 -0.436 . . . . 74.31 110.864 -179.887 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.409 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.1 t60 -64.9 152.87 41.98 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 74.22 110.875 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.15 -31.98 71.93 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.222 -0.445 . . . . 60.0 110.886 -179.848 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.409 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 26.5 mtmt -95.72 -4.84 43.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.107 -0.497 . . . . 72.54 110.845 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.422 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.87 145.69 28.92 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.219 -0.446 . . . . 73.35 110.908 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.426 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.13 132.03 48.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.095 -0.502 . . . . 72.1 110.879 179.869 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -57.67 -65.61 0.61 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.168 -0.469 . . . . 73.45 110.891 -179.911 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -70.36 -50.92 33.87 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.262 -0.426 . . . . 74.15 110.878 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.1 tp -57.52 -17.09 11.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.119 -0.491 . . . . 74.33 110.912 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.426 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.5 -35.64 1.11 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.181 -0.463 . . . . 75.21 110.924 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -45.51 -40.55 8.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.223 -0.444 . . . . 75.54 110.909 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -19.11 14.84 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.168 -0.469 . . . . 74.54 110.921 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -91.23 14.28 14.8 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 75.24 110.917 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.0 m . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.203 -0.453 . . . . 73.22 110.904 -179.972 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.882 0.372 . . . . 74.03 110.898 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.43 28.97 4.83 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.154 -0.475 . . . . 73.22 110.909 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 35.0 t0 -118.6 3.13 11.76 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.14 -0.482 . . . . 74.14 110.912 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.57 152.62 27.49 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.188 -0.46 . . . . 73.32 110.934 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.31 146.21 22.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.199 -0.455 . . . . 70.24 110.878 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.421 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.84 54.68 9.6 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.191 -0.458 . . . . 73.43 110.876 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.59 -31.9 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.44 . . . . 75.22 110.822 -179.883 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.41 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.4 t60 -64.86 152.98 41.54 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 63.23 110.913 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -68.23 -32.14 72.12 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.262 -0.426 . . . . 72.04 110.885 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.41 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.58 -4.8 43.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.093 -0.503 . . . . 74.15 110.891 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.421 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.88 145.65 29.09 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.232 -0.44 . . . . 73.23 110.906 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.426 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.15 131.98 48.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 71.45 110.855 179.9 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -57.6 -65.69 0.59 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.201 -0.454 . . . . 75.42 110.911 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -70.41 -50.89 33.85 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.218 -0.446 . . . . 73.15 110.918 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.403 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.46 -17.13 11.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.155 -0.475 . . . . 74.12 110.923 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.426 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.4 t90 -42.53 -35.6 1.12 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.184 -0.462 . . . . 73.55 110.878 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -45.55 -40.65 8.92 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.239 -0.437 . . . . 75.32 110.893 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.65 -19.08 14.93 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.181 -0.463 . . . . 72.45 110.911 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -91.28 14.3 14.84 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.232 -0.44 . . . . 73.55 110.927 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 17.0 m . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.25 -0.432 . . . . 62.34 110.898 179.97 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.911 0.386 . . . . 71.25 110.892 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.47 29.37 5.26 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.177 -0.465 . . . . 70.22 110.902 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.97 3.76 11.47 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.203 -0.453 . . . . 73.41 110.885 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.55 152.58 27.46 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.172 -0.467 . . . . 75.02 110.93 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.25 145.96 22.28 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.225 -0.443 . . . . 62.01 110.902 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . 0.418 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 48.23 50.73 15.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.241 -0.436 . . . . 73.11 110.914 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 27.9 p -175.6 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.201 -0.454 . . . . 73.34 110.853 -179.876 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 16.8 t60 -64.04 152.86 39.14 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.136 -0.483 . . . . 74.52 110.876 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.56 -31.62 70.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.195 -0.457 . . . . 74.32 110.911 -179.912 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.1 mtmt -95.53 -5.86 41.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.159 -0.473 . . . . 71.33 110.875 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.418 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.47 145.8 21.74 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.237 -0.438 . . . . 63.24 110.918 -179.923 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.427 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.0 m-20 -127.94 132.07 49.27 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.095 -0.502 . . . . 72.45 110.895 179.889 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -57.66 -65.71 0.59 Allowed 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.204 -0.453 . . . . 73.21 110.883 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -70.42 -50.79 34.76 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.258 -0.428 . . . . 62.12 110.911 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.4 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.65 -16.9 11.99 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.147 -0.479 . . . . 74.54 110.94 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.427 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.6 -35.55 1.13 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 72.12 110.91 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 74.5 m-20 -45.43 -40.37 8.12 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.263 -0.426 . . . . 73.03 110.892 179.89 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.13 -19.34 14.56 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.201 -0.454 . . . . 65.3 110.906 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.5 m95 -90.85 13.72 15.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.212 -0.449 . . . . 75.44 110.923 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.0 m . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.25 -0.432 . . . . 63.13 110.882 -179.937 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.3 m120 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.885 0.374 . . . . 75.45 110.847 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.4 t -79.93 -10.6 59.79 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.171 -0.468 . . . . 63.03 110.882 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -74.25 -6.66 49.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.176 -0.465 . . . . 75.44 110.883 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.17 152.83 37.92 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.16 -0.473 . . . . 75.24 110.937 -179.935 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.13 142.63 19.64 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.236 -0.438 . . . . 73.34 110.843 179.916 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.0 56.75 6.39 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.461 . . . . 74.13 110.926 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.63 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.205 -0.452 . . . . 73.3 110.871 -179.87 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.4 t60 -67.68 151.53 47.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.136 -0.484 . . . . 73.41 110.845 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.6 pt-20 -68.14 -30.09 69.14 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.178 -0.465 . . . . 75.24 110.876 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.31 -3.32 37.44 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.177 -0.465 . . . . 75.35 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.63 145.03 29.82 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.251 -0.431 . . . . 74.22 110.89 -179.932 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.536 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 4.8 m-20 -126.18 131.28 52.03 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.11 -0.495 . . . . 75.22 110.917 179.881 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.31 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.226 -0.443 . . . . 72.2 110.911 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -72.79 -52.13 16.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.234 -0.439 . . . . 75.54 110.839 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.425 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.1 -18.22 3.48 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.192 -0.458 . . . . 74.53 110.928 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.536 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.3 t90 -41.65 -37.12 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.161 -0.472 . . . . 75.33 110.902 179.861 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -56.17 -55.34 34.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.247 -0.433 . . . . 74.52 110.894 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -12.39 59.7 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.18 -0.463 . . . . 74.52 110.874 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -93.5 18.96 9.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.251 -0.431 . . . . 75.12 110.929 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 51.1 t . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.25 -0.432 . . . . 74.22 110.853 -179.959 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.919 0.39 . . . . 72.14 110.907 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.6 t -79.97 -10.67 59.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 74.32 110.881 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.12 -6.79 49.72 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 65.44 110.835 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.04 152.85 38.1 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.223 -0.444 . . . . 74.44 110.921 -179.922 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.17 142.52 19.5 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.227 -0.442 . . . . 74.1 110.847 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.16 56.7 6.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.202 -0.453 . . . . 72.55 110.904 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.64 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.229 -0.441 . . . . 74.12 110.854 -179.881 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.6 t60 -67.64 151.6 47.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.171 -0.468 . . . . 72.3 110.827 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -68.2 -30.17 69.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.199 -0.455 . . . . 62.42 110.871 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.25 -3.28 37.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 73.24 110.871 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.69 144.95 30.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.204 -0.453 . . . . 64.5 110.944 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.536 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.5 m-20 -126.14 131.25 52.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.103 -0.499 . . . . 74.51 110.907 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.23 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.213 -0.449 . . . . 75.33 110.939 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -72.79 -52.11 16.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.431 . . . . 70.34 110.878 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.12 -18.21 3.5 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.127 -0.488 . . . . 71.42 110.886 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.536 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.71 -37.09 1.12 Allowed 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.2 -0.455 . . . . 71.34 110.915 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.07 -55.4 33.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.218 -0.447 . . . . 73.03 110.883 179.877 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -12.46 59.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.136 -0.484 . . . . 75.13 110.913 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 6.1 m95 -93.42 18.86 9.09 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.219 -0.446 . . . . 73.44 110.907 179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 49.9 t . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 116.25 -0.432 . . . . 75.33 110.912 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.232 0.168 0 CA-C-O 120.836 0.35 . . . . 73.25 110.846 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.3 t -79.97 -10.58 59.79 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 75.31 110.887 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -74.24 -6.73 49.61 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.158 -0.474 . . . . 74.42 110.839 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.09 152.88 38.1 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.214 -0.448 . . . . 75.04 110.909 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.2 142.54 19.48 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.238 -0.437 . . . . 73.21 110.866 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.1 56.75 6.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.194 -0.457 . . . . 72.33 110.885 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.65 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.25 -0.432 . . . . 70.44 110.845 -179.912 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.6 t60 -67.66 151.57 47.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 74.53 110.824 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -68.17 -30.05 69.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.17 -0.468 . . . . 64.25 110.894 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.5 mtmt -98.37 -3.15 37.62 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.169 -0.469 . . . . 74.44 110.885 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.82 144.99 30.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.205 -0.452 . . . . 74.51 110.909 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.9 m-20 -126.17 131.29 52.04 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.133 -0.485 . . . . 71.21 110.866 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.238 -0.437 . . . . 74.14 110.891 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -72.77 -52.15 16.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.245 -0.434 . . . . 72.35 110.896 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.03 -18.25 3.41 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 73.25 110.956 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.535 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.09 1.09 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.193 -0.458 . . . . 74.4 110.923 179.897 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -56.17 -55.32 34.53 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 74.24 110.847 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -12.4 59.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.208 -0.451 . . . . 64.41 110.941 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -93.5 18.86 9.19 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.214 -0.448 . . . . 74.11 110.918 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.7 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.251 -0.431 . . . . 74.44 110.895 -179.998 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.1 m120 . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.927 0.394 . . . . 72.43 110.91 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.5 t -80.06 -10.69 59.78 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.143 -0.48 . . . . 74.43 110.877 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -74.15 -6.82 49.97 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.218 -0.447 . . . . 75.51 110.829 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -147.96 152.82 38.14 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.23 -0.441 . . . . 71.25 110.916 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.13 142.53 19.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.273 -0.422 . . . . 73.21 110.917 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.15 56.67 6.56 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.198 -0.456 . . . . 74.52 110.893 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.61 -32.63 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.263 -0.426 . . . . 65.43 110.835 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.3 t60 -67.64 151.52 47.15 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.114 -0.494 . . . . 74.33 110.838 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 20.4 pt-20 -68.11 -30.13 69.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.212 -0.449 . . . . 72.03 110.87 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.6 mtmt -98.24 -3.43 37.42 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.158 -0.474 . . . . 74.12 110.903 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.52 145.02 29.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.233 -0.44 . . . . 74.41 110.95 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.534 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 9.5 m-20 -126.25 131.31 51.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 71.52 110.875 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.24 -68.81 0.15 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.216 -0.447 . . . . 74.43 110.897 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -72.75 -52.13 16.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 74.03 110.889 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.425 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.13 -18.17 3.47 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.162 -0.472 . . . . 73.24 110.931 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.534 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.13 1.1 Allowed 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.206 -0.452 . . . . 70.22 110.937 179.844 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -56.1 -55.43 33.13 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 63.33 110.854 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -12.38 59.72 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.202 -0.454 . . . . 72.41 110.92 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -93.53 18.95 9.09 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.234 -0.439 . . . . 75.12 110.927 179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 49.9 t . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.213 -0.449 . . . . 73.23 110.92 -179.99 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.899 0.38 . . . . 61.11 110.882 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.5 t -80.01 -10.65 59.79 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.163 -0.472 . . . . 63.35 110.888 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -74.17 -6.77 49.73 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.176 -0.465 . . . . 74.15 110.849 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.03 152.78 38.0 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.217 -0.447 . . . . 73.4 110.942 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.08 142.61 19.67 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.205 -0.452 . . . . 74.45 110.865 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.01 56.76 6.38 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.184 -0.462 . . . . 70.25 110.928 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.65 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.191 -0.459 . . . . 65.22 110.861 -179.909 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -67.69 151.66 46.9 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.15 -0.477 . . . . 75.2 110.821 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -68.24 -30.16 69.15 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 73.13 110.884 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.4 mtmt -98.24 -3.31 37.69 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.213 -0.449 . . . . 63.04 110.903 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.56 144.93 29.84 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.233 -0.439 . . . . 74.34 110.933 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.536 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.8 m-20 -126.15 131.33 52.06 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.122 -0.49 . . . . 73.02 110.896 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.921 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -72.8 -52.1 16.3 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.182 -0.463 . . . . 73.42 110.899 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.06 -18.28 3.49 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.148 -0.478 . . . . 74.32 110.918 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.536 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.65 -37.11 1.09 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.455 . . . . 73.44 110.909 179.91 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -56.17 -55.28 35.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.22 -0.446 . . . . 74.33 110.894 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.12 -12.38 59.67 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.177 -0.465 . . . . 74.22 110.842 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -93.53 18.91 9.16 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.276 -0.42 . . . . 73.5 110.906 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.8 t . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.258 -0.428 . . . . 70.12 110.889 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.3 m120 . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.872 0.368 . . . . 75.35 110.893 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.7 t -80.08 -10.75 59.79 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.136 -0.484 . . . . 73.32 110.873 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 18.5 t0 -73.85 -7.01 50.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.165 -0.47 . . . . 75.31 110.889 179.873 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -147.83 152.85 38.35 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.2 -0.455 . . . . 74.1 110.934 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.19 142.46 19.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.244 -0.435 . . . . 62.42 110.868 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.22 56.66 6.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 74.2 110.901 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.59 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.263 -0.426 . . . . 74.11 110.902 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.5 t60 -67.64 151.55 47.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.119 -0.491 . . . . 73.15 110.827 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -68.14 -30.11 69.16 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 71.43 110.899 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.24 -3.47 37.34 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 75.41 110.868 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.52 144.99 29.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.26 -0.427 . . . . 75.5 110.901 -179.917 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.7 m-20 -126.18 131.25 52.04 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.077 -0.51 . . . . 64.32 110.889 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.3 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.266 -0.425 . . . . 75.34 110.911 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -72.75 -52.05 16.67 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.243 -0.435 . . . . 65.03 110.891 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.429 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.21 -18.2 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.468 . . . . 73.11 110.875 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.535 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.63 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.22 -0.446 . . . . 71.52 110.928 179.886 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -56.08 -55.29 34.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.242 -0.435 . . . . 70.2 110.85 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.13 -12.48 59.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.46 . . . . 73.24 110.899 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 6.1 m95 -93.38 18.79 9.14 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.218 -0.446 . . . . 75.53 110.924 179.916 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.2 t . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.267 -0.424 . . . . 74.44 110.883 -179.995 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.4 m120 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.875 0.369 . . . . 73.33 110.858 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.4 t -80.0 -10.61 59.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 71.32 110.865 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 28.4 t70 -73.99 -6.87 49.98 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.184 -0.462 . . . . 74.14 110.873 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -148.09 152.88 38.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.168 -0.469 . . . . 75.02 110.89 -179.907 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.13 142.58 19.6 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.217 -0.447 . . . . 65.14 110.863 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.06 56.69 6.49 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.223 -0.444 . . . . 75.35 110.905 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -179.54 -32.81 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 75.32 110.861 -179.896 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 13.4 t60 -67.48 151.47 47.32 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.11 -0.495 . . . . 75.14 110.864 -180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 15.2 pt-20 -68.13 -30.05 69.1 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.219 -0.446 . . . . 74.13 110.847 -179.897 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.34 -3.32 37.32 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 63.14 110.93 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -56.57 145.04 29.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.456 . . . . 71.12 110.937 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . 0.535 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -126.25 131.33 51.95 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.126 -0.488 . . . . 71.44 110.867 179.892 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 53.53 110.897 -179.922 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -72.77 -52.11 16.35 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.259 -0.428 . . . . 72.5 110.842 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . 0.427 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.14 -18.2 3.52 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.164 -0.471 . . . . 74.01 110.915 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' TRP . . . . . 0.535 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -41.64 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.206 -0.452 . . . . 75.51 110.919 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.16 -55.28 34.99 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.18 -0.464 . . . . 72.24 110.845 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.09 -12.42 59.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 74.31 110.903 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 6.1 m95 -93.42 18.87 9.07 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.212 -0.449 . . . . 72.22 110.931 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.8 t . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.271 -0.422 . . . . 70.25 110.89 -179.965 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.23 0.072 0 CA-C-O 120.891 0.376 . . . . 75.31 110.858 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 46.67 56.87 6.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.152 -0.476 . . . . 73.43 110.915 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.43 -33.57 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.182 -0.463 . . . . 65.24 110.838 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -65.79 148.22 52.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 63.42 110.885 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -64.98 -26.52 68.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.224 -0.444 . . . . 71.14 110.907 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.6 mtmt -103.08 -3.91 25.27 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 74.44 110.925 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.402 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -53.55 147.05 11.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.184 -0.462 . . . . 75.23 110.887 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.4 OUTLIER -127.67 135.44 50.22 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.112 -0.495 . . . . 71.53 110.849 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.406 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -58.03 -65.75 0.59 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.183 -0.462 . . . . 64.35 110.894 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -69.49 -49.45 54.62 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.226 -0.443 . . . . 75.4 110.893 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.428 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.6 tp -59.99 -14.8 17.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.161 -0.472 . . . . 64.03 110.965 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.406 ' HB3' ' O ' ' A' ' 30' ' ' TRP . 17.0 t90 -41.93 -36.35 1.06 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.174 -0.466 . . . . 74.04 110.929 179.865 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.207 -0.451 . . . . 70.21 110.86 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.912 0.387 . . . . 63.33 110.834 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.41 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.3 OUTLIER 47.55 56.43 7.06 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.21 -0.45 . . . . 70.44 110.899 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 179.34 -32.22 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.192 -0.458 . . . . 62.41 110.861 -179.878 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.417 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -66.27 152.96 43.82 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.11 -0.495 . . . . 73.32 110.865 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -68.4 -31.8 71.4 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.211 -0.449 . . . . 65.21 110.871 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.417 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 35.2 mtmt -95.66 -5.55 42.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.175 -0.466 . . . . 71.33 110.899 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.41 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.68 145.82 22.72 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.194 -0.457 . . . . 71.42 110.943 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.439 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.5 OUTLIER -127.98 132.53 49.17 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 71.51 110.864 179.904 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.426 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.7 -65.15 0.68 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.188 -0.46 . . . . 74.11 110.9 -179.932 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -70.6 -50.81 33.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.267 -0.424 . . . . 74.15 110.889 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.431 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.68 -16.94 12.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.137 -0.483 . . . . 65.5 110.918 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.439 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 16.6 t90 -42.86 -35.11 1.09 Allowed 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.187 -0.461 . . . . 73.24 110.905 179.886 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 3.6 t0 . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.238 -0.437 . . . . 72.24 110.844 179.975 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.118 0 CA-C-O 120.846 0.355 . . . . 60.21 110.899 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.432 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 48.22 54.71 9.84 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 74.02 110.935 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.222 -0.445 . . . . 62.34 110.88 -179.828 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 19.2 t60 -64.89 153.27 40.81 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.106 -0.497 . . . . 73.23 110.853 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -68.39 -32.33 72.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.866 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.21 -5.26 44.26 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.136 -0.484 . . . . 75.31 110.938 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.432 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.59 145.89 26.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 63.22 110.934 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.437 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.7 OUTLIER -128.84 132.04 47.75 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.119 -0.492 . . . . 74.51 110.877 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.429 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.77 -65.34 0.65 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.234 -0.439 . . . . 75.43 110.904 -179.946 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 27.5 mt-10 -70.18 -50.77 36.81 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.219 -0.446 . . . . 71.51 110.911 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.437 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.83 -17.05 13.78 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.144 -0.48 . . . . 74.3 110.902 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.64 -35.58 1.15 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.182 -0.463 . . . . 74.54 110.945 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.365 0 CA-C-N 116.225 -0.443 . . . . 75.33 110.903 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.912 0.386 . . . . 71.03 110.842 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.426 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.75 54.89 9.22 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 65.25 110.9 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.75 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.195 -0.457 . . . . 74.11 110.844 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.1 152.88 42.4 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.154 -0.476 . . . . 73.32 110.824 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -68.21 -32.02 71.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 73.14 110.875 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 31.3 mtmt -95.63 -4.82 43.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.163 -0.471 . . . . 62.41 110.902 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.426 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.98 145.85 28.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.229 -0.441 . . . . 74.23 110.919 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.442 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 3.0 m-20 -128.61 132.09 48.14 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.085 -0.507 . . . . 73.34 110.864 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.64 -65.39 0.64 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.154 -0.476 . . . . 75.22 110.918 -179.929 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -70.33 -50.85 34.81 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.239 -0.437 . . . . 75.51 110.878 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.66 -17.14 13.15 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.178 -0.464 . . . . 74.24 110.908 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.442 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -42.63 -35.56 1.14 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.211 -0.449 . . . . 75.41 110.937 179.884 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 74.13 110.833 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.861 0.362 . . . . 72.43 110.844 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 48.02 55.34 8.79 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.199 -0.455 . . . . 60.41 110.893 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.23 -31.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.191 -0.459 . . . . 64.24 110.845 -179.889 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.14 153.73 40.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.138 -0.483 . . . . 74.24 110.868 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -68.77 -32.8 72.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.206 -0.452 . . . . 73.23 110.876 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.6 mtmt -94.76 -5.43 45.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.166 -0.47 . . . . 71.12 110.879 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.39 146.03 25.54 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.252 -0.431 . . . . 74.32 110.879 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.439 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 1.8 m-20 -128.83 131.68 47.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.109 -0.496 . . . . 71.04 110.877 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.81 -65.19 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.221 -0.445 . . . . 74.15 110.919 -179.919 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -70.33 -50.97 33.67 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.25 -0.432 . . . . 62.13 110.905 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.37 -17.49 12.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.196 -0.456 . . . . 75.03 110.896 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.69 -35.19 1.06 Allowed 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.181 -0.463 . . . . 72.0 110.938 179.893 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.6 t70 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.256 -0.429 . . . . 42.53 110.869 179.905 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.869 0.366 . . . . 70.3 110.908 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.7 OUTLIER 48.07 55.35 8.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 64.52 110.867 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.21 -31.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.214 -0.448 . . . . 65.25 110.848 -179.9 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.16 153.79 39.88 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.155 -0.475 . . . . 65.12 110.838 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -68.9 -32.64 72.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.22 -0.446 . . . . 72.41 110.868 -179.922 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.407 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 33.8 mtmt -94.83 -5.52 44.89 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 74.3 110.874 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.21 146.01 24.73 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.2 -0.454 . . . . 73.33 110.979 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.3 m-20 -128.84 131.77 47.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.172 -0.467 . . . . 52.02 110.875 179.891 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.83 -65.2 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.202 -0.454 . . . . 75.54 110.905 -179.914 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -70.33 -50.98 33.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.259 -0.428 . . . . 61.41 110.915 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.436 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.32 -17.5 12.54 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 75.52 110.91 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.6 t90 -42.71 -35.2 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.199 -0.455 . . . . 74.25 110.917 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 C--N 1.328 -0.357 0 CA-C-N 116.238 -0.437 . . . . 64.51 110.879 179.928 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.838 0.351 . . . . 63.22 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.424 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.76 54.9 9.22 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.915 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.57 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.867 -179.884 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.0 t60 -65.09 152.87 42.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.112 -0.495 . . . . 73.11 110.883 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.23 -31.89 71.7 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.245 -0.434 . . . . 74.01 110.897 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.9 mtmt -95.78 -4.73 43.41 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.164 -0.471 . . . . 61.44 110.917 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.424 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.95 145.93 28.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.238 -0.437 . . . . 71.35 110.903 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.438 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.3 m-20 -128.42 132.26 48.46 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.122 -0.49 . . . . 50.15 110.889 179.874 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.86 -65.49 0.63 Allowed 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.224 -0.444 . . . . 64.21 110.92 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -70.2 -50.63 38.12 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 70.44 110.875 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.437 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -58.01 -16.82 13.97 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 72.12 110.895 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.7 t90 -42.73 -35.7 1.22 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.181 -0.463 . . . . 72.41 110.884 179.905 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.2 t0 . . . . . 0 C--N 1.328 -0.335 0 CA-C-N 116.288 -0.414 . . . . 75.43 110.819 179.991 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.912 0.386 . . . . 72.22 110.802 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.72 54.94 9.13 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.905 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 179.58 -31.87 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.233 -0.44 . . . . 51.22 110.865 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.08 152.86 42.43 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.119 -0.491 . . . . 73.34 110.88 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.28 -31.83 71.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.233 -0.44 . . . . 64.51 110.871 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.7 mtmt -95.83 -4.71 43.29 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.185 -0.461 . . . . 75.53 110.886 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.423 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -57.02 146.04 28.51 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.184 -0.462 . . . . 65.31 110.926 -179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.438 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.8 OUTLIER -128.58 132.23 48.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.106 -0.497 . . . . 74.03 110.822 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.82 -65.49 0.63 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.145 -0.479 . . . . 65.41 110.929 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -70.2 -50.66 37.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.228 -0.442 . . . . 74.31 110.909 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.438 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.99 -16.77 13.64 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.108 -0.496 . . . . 71.31 110.947 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.6 t90 -42.77 -35.67 1.22 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 74.34 110.893 179.892 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.357 0 CA-C-N 116.259 -0.428 . . . . 64.12 110.888 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.891 0.376 . . . . 44.21 110.851 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.82 54.62 9.67 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 72.43 110.935 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.58 -31.83 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.241 -0.436 . . . . 62.25 110.864 -179.887 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.1 t60 -64.9 152.87 41.98 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 74.1 110.875 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.15 -31.98 71.93 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.222 -0.445 . . . . 60.0 110.886 -179.848 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 26.5 mtmt -95.72 -4.84 43.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.107 -0.497 . . . . 72.54 110.845 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.87 145.69 28.92 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.219 -0.446 . . . . 73.35 110.908 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.447 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.13 132.03 48.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.095 -0.502 . . . . 64.3 110.879 179.869 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.67 -65.61 0.61 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.168 -0.469 . . . . 73.45 110.891 -179.911 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -70.36 -50.92 33.87 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.262 -0.426 . . . . 72.14 110.878 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.52 -17.09 11.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.119 -0.491 . . . . 73.25 110.912 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.447 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.5 -35.64 1.11 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.181 -0.463 . . . . 71.01 110.924 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 . . . . . 0 C--N 1.329 -0.319 0 CA-C-N 116.223 -0.444 . . . . 71.45 110.909 179.934 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.84 0.353 . . . . 70.24 110.878 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.84 54.68 9.6 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.191 -0.458 . . . . 73.22 110.876 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.59 -31.9 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.44 . . . . 63.42 110.822 -179.883 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.4 t60 -64.86 152.98 41.54 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 63.23 110.913 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -68.23 -32.14 72.12 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.262 -0.426 . . . . 62.33 110.885 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.58 -4.8 43.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.093 -0.503 . . . . 71.31 110.891 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.427 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.88 145.65 29.09 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.232 -0.44 . . . . 71.55 110.906 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.15 131.98 48.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 70.1 110.855 179.9 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.42 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.6 -65.69 0.59 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.201 -0.454 . . . . 75.42 110.911 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -70.41 -50.89 33.85 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.218 -0.446 . . . . 73.15 110.918 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.444 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.46 -17.13 11.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.155 -0.475 . . . . 74.12 110.923 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.4 t90 -42.53 -35.6 1.12 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.184 -0.462 . . . . 73.55 110.878 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.0 t70 . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.239 -0.437 . . . . 75.32 110.893 179.955 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.846 0.355 . . . . 62.01 110.902 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 48.23 50.73 15.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.241 -0.436 . . . . 71.32 110.914 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 27.9 p -175.6 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.201 -0.454 . . . . 73.02 110.853 -179.876 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.415 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 16.8 t60 -64.04 152.86 39.14 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.136 -0.483 . . . . 74.52 110.876 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.56 -31.62 70.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.195 -0.457 . . . . 72.41 110.911 -179.912 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.415 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.1 mtmt -95.53 -5.86 41.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.159 -0.473 . . . . 71.31 110.875 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.425 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.47 145.8 21.74 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.237 -0.438 . . . . 60.04 110.918 -179.923 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.0 m-20 -127.94 132.07 49.27 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.095 -0.502 . . . . 63.43 110.895 179.889 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.66 -65.71 0.59 Allowed 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.204 -0.453 . . . . 73.21 110.883 -179.938 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -70.42 -50.79 34.76 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.258 -0.428 . . . . 62.12 110.911 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.65 -16.9 11.99 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.147 -0.479 . . . . 65.34 110.94 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.6 -35.55 1.13 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 72.12 110.91 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 74.5 m-20 . . . . . 0 C--N 1.328 -0.362 0 CA-C-N 116.263 -0.426 . . . . 72.33 110.892 179.89 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.843 0.354 . . . . 73.34 110.843 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.0 56.75 6.39 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.461 . . . . 71.42 110.926 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.63 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.205 -0.452 . . . . 73.3 110.871 -179.87 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.408 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.68 151.53 47.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.136 -0.484 . . . . 72.12 110.845 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.6 pt-20 -68.14 -30.09 69.14 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.178 -0.465 . . . . 75.24 110.876 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.31 -3.32 37.44 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.177 -0.465 . . . . 72.05 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.408 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.63 145.03 29.82 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.251 -0.431 . . . . 72.54 110.89 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 4.8 m-20 -126.18 131.28 52.03 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.11 -0.495 . . . . 75.22 110.917 179.881 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.31 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.226 -0.443 . . . . 72.2 110.911 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -72.79 -52.13 16.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.234 -0.439 . . . . 71.42 110.839 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.465 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.1 -18.22 3.48 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.192 -0.458 . . . . 71.53 110.928 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.3 t90 -41.65 -37.12 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.161 -0.472 . . . . 75.33 110.902 179.861 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 12.5 t70 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.247 -0.433 . . . . 74.52 110.894 179.932 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.92 0.39 . . . . 74.1 110.847 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.16 56.7 6.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.202 -0.453 . . . . 72.55 110.904 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.64 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.229 -0.441 . . . . 74.12 110.854 -179.881 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.406 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.64 151.6 47.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.171 -0.468 . . . . 72.3 110.827 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -68.2 -30.17 69.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.199 -0.455 . . . . 62.42 110.871 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.25 -3.28 37.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 72.23 110.871 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.406 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.69 144.95 30.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.204 -0.453 . . . . 43.41 110.944 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.5 m-20 -126.14 131.25 52.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.103 -0.499 . . . . 74.51 110.907 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.23 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.213 -0.449 . . . . 72.44 110.939 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -72.79 -52.11 16.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.431 . . . . 70.34 110.878 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.12 -18.21 3.5 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.127 -0.488 . . . . 70.15 110.886 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.71 -37.09 1.12 Allowed 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.2 -0.455 . . . . 71.34 110.915 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.218 -0.447 . . . . 72.23 110.883 179.877 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.859 0.362 . . . . 73.21 110.866 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.1 56.75 6.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.194 -0.457 . . . . 72.33 110.885 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.65 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.25 -0.432 . . . . 70.44 110.845 -179.912 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.405 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.66 151.57 47.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 73.23 110.824 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -68.17 -30.05 69.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.17 -0.468 . . . . 64.25 110.894 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.5 mtmt -98.37 -3.15 37.62 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.169 -0.469 . . . . 74.44 110.885 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.405 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.82 144.99 30.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.205 -0.452 . . . . 73.04 110.909 -179.931 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.9 m-20 -126.17 131.29 52.04 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.133 -0.485 . . . . 71.21 110.866 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.238 -0.437 . . . . 74.14 110.891 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -72.77 -52.15 16.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.245 -0.434 . . . . 72.35 110.896 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.03 -18.25 3.41 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 73.25 110.956 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.09 1.09 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.193 -0.458 . . . . 73.14 110.923 179.897 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 36.5 t70 . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 74.24 110.847 179.932 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.851 0.358 . . . . 73.21 110.917 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.15 56.67 6.56 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.198 -0.456 . . . . 74.52 110.893 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.61 -32.63 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.263 -0.426 . . . . 51.51 110.835 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.3 t60 -67.64 151.52 47.15 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.114 -0.494 . . . . 74.33 110.838 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 20.4 pt-20 -68.11 -30.13 69.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.212 -0.449 . . . . 72.03 110.87 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.6 mtmt -98.24 -3.43 37.42 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.158 -0.474 . . . . 74.12 110.903 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 145.02 29.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.233 -0.44 . . . . 74.41 110.95 -179.936 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 9.5 m-20 -126.25 131.31 51.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 62.4 110.875 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.24 -68.81 0.15 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.216 -0.447 . . . . 74.24 110.897 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -72.75 -52.13 16.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 74.03 110.889 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.13 -18.17 3.47 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.162 -0.472 . . . . 73.24 110.931 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.13 1.1 Allowed 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.206 -0.452 . . . . 70.22 110.937 179.844 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 63.33 110.854 179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.121 0 CA-C-O 120.845 0.355 . . . . 74.45 110.865 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.01 56.76 6.38 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.184 -0.462 . . . . 63.44 110.928 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.65 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.191 -0.459 . . . . 65.22 110.861 -179.909 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.69 151.66 46.9 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.15 -0.477 . . . . 75.2 110.821 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -68.24 -30.16 69.15 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 73.13 110.884 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.4 mtmt -98.24 -3.31 37.69 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.213 -0.449 . . . . 54.2 110.903 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.56 144.93 29.84 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.233 -0.439 . . . . 72.43 110.933 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.8 m-20 -126.15 131.33 52.06 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.122 -0.49 . . . . 61.14 110.896 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.921 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -72.8 -52.1 16.3 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.182 -0.463 . . . . 73.42 110.899 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.467 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.06 -18.28 3.49 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.148 -0.478 . . . . 60.12 110.918 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.65 -37.11 1.09 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.455 . . . . 72.31 110.909 179.91 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 20.8 t70 . . . . . 0 C--N 1.328 -0.343 0 CA-C-N 116.22 -0.446 . . . . 51.43 110.894 179.93 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.093 0 CA-C-O 120.897 0.38 . . . . 55.43 110.868 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.22 56.66 6.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 72.0 110.901 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.59 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.263 -0.426 . . . . 74.11 110.902 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.64 151.55 47.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.119 -0.491 . . . . 73.15 110.827 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -68.14 -30.11 69.16 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 71.43 110.899 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.24 -3.47 37.34 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 65.52 110.868 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 144.99 29.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.26 -0.427 . . . . 75.5 110.901 -179.917 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.7 m-20 -126.18 131.25 52.04 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.077 -0.51 . . . . 55.23 110.889 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.3 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.266 -0.425 . . . . 74.31 110.911 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -72.75 -52.05 16.67 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.243 -0.435 . . . . 65.03 110.891 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.21 -18.2 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.468 . . . . 72.44 110.875 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.63 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.22 -0.446 . . . . 63.53 110.928 179.886 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.242 -0.435 . . . . 61.13 110.85 179.965 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.857 0.36 . . . . 65.14 110.863 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.06 56.69 6.49 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.223 -0.444 . . . . 74.31 110.905 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -179.54 -32.81 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 70.34 110.861 -179.896 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.48 151.47 47.32 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.11 -0.495 . . . . 74.12 110.864 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 15.2 pt-20 -68.13 -30.05 69.1 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.219 -0.446 . . . . 71.41 110.847 -179.897 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.34 -3.32 37.32 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 60.41 110.93 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.57 145.04 29.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.456 . . . . 65.23 110.937 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -126.25 131.33 51.95 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.126 -0.488 . . . . 71.44 110.867 179.892 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 53.53 110.897 -179.922 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -72.77 -52.11 16.35 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.259 -0.428 . . . . 72.5 110.842 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' LEU . . . . . 0.467 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.14 -18.2 3.52 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.164 -0.471 . . . . 65.35 110.915 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -41.64 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.206 -0.452 . . . . 75.51 110.919 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.18 -0.464 . . . . 72.24 110.845 179.969 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.165 0 CA-C-O 120.86 0.362 . . . . 64.21 110.911 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 8.2 t 51.59 28.49 4.71 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.461 . . . . 71.1 110.885 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.35 3.69 13.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.155 -0.475 . . . . 61.32 110.834 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -153.0 153.04 32.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.236 -0.438 . . . . 63.44 110.907 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -156.0 142.52 18.59 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.241 -0.436 . . . . 75.31 110.858 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 46.67 56.87 6.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.152 -0.476 . . . . 73.43 110.915 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.43 -33.57 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.182 -0.463 . . . . 65.24 110.838 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -65.79 148.22 52.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 63.42 110.885 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -64.98 -26.52 68.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.224 -0.444 . . . . 71.14 110.907 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.6 mtmt -103.08 -3.91 25.27 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 74.44 110.925 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.402 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -53.55 147.05 11.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.184 -0.462 . . . . 75.23 110.887 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.4 OUTLIER -127.67 135.44 50.22 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.112 -0.495 . . . . 71.53 110.849 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.406 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -58.03 -65.75 0.59 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.183 -0.462 . . . . 64.35 110.894 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -69.49 -49.45 54.62 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.226 -0.443 . . . . 75.4 110.893 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.589 HD23 ' NE1' ' A' ' 36' ' ' TRP . 3.6 tp -59.99 -14.8 17.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.161 -0.472 . . . . 64.03 110.965 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.406 ' HB3' ' O ' ' A' ' 30' ' ' TRP . 17.0 t90 -41.93 -36.35 1.06 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.174 -0.466 . . . . 74.04 110.929 179.865 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.42 -41.58 9.4 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.207 -0.451 . . . . 70.21 110.86 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.23 -15.26 15.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.219 -0.446 . . . . 74.24 110.921 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.589 ' NE1' HD23 ' A' ' 32' ' ' LEU . 24.1 m95 -96.1 24.66 5.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 70.14 110.925 179.906 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 4.4 p . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.198 -0.455 . . . . 43.42 110.855 -179.976 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.171 0 CA-C-O 120.851 0.357 . . . . 74.31 110.889 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 53.82 26.27 5.94 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.177 -0.465 . . . . 72.55 110.872 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.74 7.69 13.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.17 -0.468 . . . . 72.43 110.879 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -155.71 153.09 29.39 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 70.43 110.963 -179.921 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.62 144.08 20.26 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.248 -0.433 . . . . 63.33 110.834 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.3 OUTLIER 47.55 56.43 7.06 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.21 -0.45 . . . . 70.44 110.899 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 179.34 -32.22 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.192 -0.458 . . . . 62.41 110.861 -179.878 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.417 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -66.27 152.96 43.82 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.11 -0.495 . . . . 73.32 110.865 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -68.4 -31.8 71.4 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.211 -0.449 . . . . 65.21 110.871 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.417 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 35.2 mtmt -95.66 -5.55 42.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.175 -0.466 . . . . 71.33 110.899 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.41 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.68 145.82 22.72 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.194 -0.457 . . . . 71.42 110.943 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.439 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.5 OUTLIER -127.98 132.53 49.17 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 71.51 110.864 179.904 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.426 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.7 -65.15 0.68 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.188 -0.46 . . . . 74.11 110.9 -179.932 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -70.6 -50.81 33.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.267 -0.424 . . . . 74.15 110.889 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.431 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.68 -16.94 12.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.137 -0.483 . . . . 65.5 110.918 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.439 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 16.6 t90 -42.86 -35.11 1.09 Allowed 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.187 -0.461 . . . . 73.24 110.905 179.886 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -45.24 -38.93 5.9 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.238 -0.437 . . . . 72.24 110.844 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -21.14 13.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.222 -0.444 . . . . 72.2 110.905 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 21.2 m95 -89.09 11.26 18.98 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.181 -0.463 . . . . 71.14 110.947 179.906 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 73.12 110.846 179.99 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 79.4 m-20 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.801 0.334 . . . . 72.34 110.871 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 48.67 32.8 3.75 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 65.4 110.861 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -119.29 0.53 11.17 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.224 -0.443 . . . . 65.21 110.9 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -157.0 152.4 26.54 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.187 -0.46 . . . . 73.3 110.943 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -155.3 145.57 21.87 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.224 -0.444 . . . . 60.21 110.899 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.432 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 48.22 54.71 9.84 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 74.02 110.935 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.222 -0.445 . . . . 62.34 110.88 -179.828 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 19.2 t60 -64.89 153.27 40.81 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.106 -0.497 . . . . 73.23 110.853 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -68.39 -32.33 72.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.866 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.21 -5.26 44.26 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.136 -0.484 . . . . 75.31 110.938 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.432 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.59 145.89 26.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 63.22 110.934 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.7 OUTLIER -128.84 132.04 47.75 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.119 -0.492 . . . . 74.51 110.877 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.429 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.77 -65.34 0.65 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.234 -0.439 . . . . 75.43 110.904 -179.946 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 27.5 mt-10 -70.18 -50.77 36.81 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.219 -0.446 . . . . 71.51 110.911 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.437 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.83 -17.05 13.78 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.144 -0.48 . . . . 74.3 110.902 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.64 -35.58 1.15 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.182 -0.463 . . . . 74.54 110.945 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -45.45 -40.39 8.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.225 -0.443 . . . . 75.33 110.903 179.868 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.31 -19.13 14.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.175 -0.466 . . . . 75.44 110.878 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.425 ' NE1' HD23 ' A' ' 32' ' ' LEU . 19.0 m95 -91.18 14.08 15.26 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.2 -0.454 . . . . 70.5 110.911 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.46 . . . . 64.35 110.897 -179.994 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.881 0.372 . . . . 63.02 110.88 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.57 29.1 5.15 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.179 -0.464 . . . . 70.44 110.905 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 3.74 11.65 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 75.24 110.821 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.57 152.72 27.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.237 -0.438 . . . . 74.14 110.94 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.33 146.02 22.24 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.234 -0.439 . . . . 71.03 110.842 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.426 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.75 54.89 9.22 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 65.25 110.9 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.75 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.195 -0.457 . . . . 74.11 110.844 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.1 152.88 42.4 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.154 -0.476 . . . . 73.32 110.824 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -68.21 -32.02 71.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 73.14 110.875 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 31.3 mtmt -95.63 -4.82 43.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.163 -0.471 . . . . 62.41 110.902 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.426 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.98 145.85 28.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.229 -0.441 . . . . 74.23 110.919 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.442 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 3.0 m-20 -128.61 132.09 48.14 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.085 -0.507 . . . . 73.34 110.864 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.64 -65.39 0.64 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.154 -0.476 . . . . 75.22 110.918 -179.929 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -70.33 -50.85 34.81 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.239 -0.437 . . . . 75.51 110.878 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.66 -17.14 13.15 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.178 -0.464 . . . . 74.24 110.908 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.442 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -42.63 -35.56 1.14 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.211 -0.449 . . . . 75.41 110.937 179.884 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.54 -40.42 8.61 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 74.13 110.833 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.15 -19.18 14.61 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.215 -0.448 . . . . 73.41 110.877 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.414 ' NE1' HD23 ' A' ' 32' ' ' LEU . 18.8 m95 -91.06 13.86 15.64 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.224 -0.444 . . . . 73.02 110.932 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.1 m . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.261 -0.427 . . . . 71.51 110.858 179.996 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 20.8 m120 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.864 0.364 . . . . 71.22 110.895 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -153.46 21.04 0.55 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.212 -0.449 . . . . 74.23 110.931 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -112.29 -10.56 13.8 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 75.53 110.889 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.1 p90 -140.24 151.07 44.86 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.224 -0.444 . . . . 72.0 110.89 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.54 145.26 21.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 72.43 110.844 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 48.02 55.34 8.79 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.199 -0.455 . . . . 60.41 110.893 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.23 -31.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.191 -0.459 . . . . 64.24 110.845 -179.889 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.14 153.73 40.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.138 -0.483 . . . . 74.24 110.868 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -68.77 -32.8 72.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.206 -0.452 . . . . 73.23 110.876 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.6 mtmt -94.76 -5.43 45.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.166 -0.47 . . . . 71.12 110.879 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.39 146.03 25.54 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.252 -0.431 . . . . 74.32 110.879 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.439 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 1.8 m-20 -128.83 131.68 47.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.109 -0.496 . . . . 71.04 110.877 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.81 -65.19 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.221 -0.445 . . . . 74.15 110.919 -179.919 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -70.33 -50.97 33.67 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.25 -0.432 . . . . 62.13 110.905 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.37 -17.49 12.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.196 -0.456 . . . . 75.03 110.896 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.69 -35.19 1.06 Allowed 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.181 -0.463 . . . . 72.0 110.938 179.893 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -45.35 -40.12 7.53 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.256 -0.429 . . . . 42.53 110.869 179.905 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.06 -19.15 14.28 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.21 -0.45 . . . . 74.12 110.862 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.408 ' HB2' ' HA ' ' A' ' 33' ' ' TRP . 15.2 m95 -90.22 12.12 19.02 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.237 -0.438 . . . . 74.11 110.909 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.6 m . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.244 -0.435 . . . . 60.3 110.896 -179.957 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 20.7 m120 . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.837 0.351 . . . . 75.23 110.899 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -153.44 21.05 0.55 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.175 -0.466 . . . . 63.12 110.861 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -112.24 -10.45 13.83 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 74.44 110.846 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.1 p90 -140.3 151.02 44.74 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.234 -0.439 . . . . 74.12 110.956 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.53 145.23 21.26 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.273 -0.421 . . . . 70.3 110.908 179.893 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.7 OUTLIER 48.07 55.35 8.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 64.52 110.867 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.21 -31.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.214 -0.448 . . . . 65.25 110.848 -179.9 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.16 153.79 39.88 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.155 -0.475 . . . . 65.12 110.838 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -68.9 -32.64 72.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.22 -0.446 . . . . 72.41 110.868 -179.922 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.407 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 33.8 mtmt -94.83 -5.52 44.89 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 74.3 110.874 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.21 146.01 24.73 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.2 -0.454 . . . . 73.33 110.979 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.3 m-20 -128.84 131.77 47.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.172 -0.467 . . . . 52.02 110.875 179.891 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.83 -65.2 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.202 -0.454 . . . . 75.54 110.905 -179.914 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -70.33 -50.98 33.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.259 -0.428 . . . . 61.41 110.915 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.436 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.32 -17.5 12.54 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 75.52 110.91 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.6 t90 -42.71 -35.2 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.199 -0.455 . . . . 74.25 110.917 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.36 -40.08 7.51 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.238 -0.437 . . . . 64.51 110.879 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -19.22 14.26 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.217 -0.447 . . . . 73.43 110.904 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.406 ' HB2' ' HA ' ' A' ' 33' ' ' TRP . 15.2 m95 -90.11 11.96 19.28 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.224 -0.444 . . . . 74.55 110.912 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.1 m . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.197 -0.456 . . . . 72.2 110.874 -179.976 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.859 0.362 . . . . 74.42 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER 51.66 28.8 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.131 -0.486 . . . . 73.31 110.881 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -118.16 3.98 12.0 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.196 -0.457 . . . . 72.53 110.908 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.59 152.81 27.7 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.163 -0.471 . . . . 75.51 110.918 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.27 145.99 22.29 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.238 -0.437 . . . . 63.22 110.89 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.424 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.76 54.9 9.22 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.915 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.57 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.867 -179.884 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.0 t60 -65.09 152.87 42.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.112 -0.495 . . . . 73.11 110.883 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.23 -31.89 71.7 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.245 -0.434 . . . . 74.01 110.897 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.9 mtmt -95.78 -4.73 43.41 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.164 -0.471 . . . . 61.44 110.917 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.424 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.95 145.93 28.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.238 -0.437 . . . . 71.35 110.903 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.438 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.3 m-20 -128.42 132.26 48.46 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.122 -0.49 . . . . 50.15 110.889 179.874 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.86 -65.49 0.63 Allowed 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.224 -0.444 . . . . 64.21 110.92 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -70.2 -50.63 38.12 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 70.44 110.875 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.462 HD23 ' NE1' ' A' ' 36' ' ' TRP . 3.2 tp -58.01 -16.82 13.97 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 72.12 110.895 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.7 t90 -42.73 -35.7 1.22 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.181 -0.463 . . . . 72.41 110.884 179.905 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -45.27 -39.5 6.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.288 -0.414 . . . . 75.43 110.819 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.13 -20.4 13.84 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.22 -0.445 . . . . 70.31 110.925 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.462 ' NE1' HD23 ' A' ' 32' ' ' LEU . 21.3 m95 -89.3 12.04 17.25 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.199 -0.455 . . . . 70.32 110.891 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 12.9 m . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.245 -0.434 . . . . 65.23 110.877 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.875 0.369 . . . . 72.42 110.923 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER 51.66 28.85 5.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.141 -0.482 . . . . 72.5 110.898 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -118.27 3.94 11.93 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 62.43 110.877 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.6 152.78 27.64 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.31 110.945 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.27 145.99 22.29 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.238 -0.437 . . . . 72.22 110.802 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.72 54.94 9.13 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.905 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 179.58 -31.87 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.233 -0.44 . . . . 51.22 110.865 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.08 152.86 42.43 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.119 -0.491 . . . . 73.34 110.88 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.28 -31.83 71.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.233 -0.44 . . . . 64.51 110.871 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.7 mtmt -95.83 -4.71 43.29 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.185 -0.461 . . . . 75.53 110.886 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.423 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -57.02 146.04 28.51 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.184 -0.462 . . . . 65.31 110.926 -179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.438 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.8 OUTLIER -128.58 132.23 48.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.106 -0.497 . . . . 74.03 110.822 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.82 -65.49 0.63 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.145 -0.479 . . . . 65.41 110.929 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -70.2 -50.66 37.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.228 -0.442 . . . . 74.31 110.909 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.459 HD23 ' NE1' ' A' ' 36' ' ' TRP . 3.2 tp -57.99 -16.77 13.64 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.108 -0.496 . . . . 71.31 110.947 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.6 t90 -42.77 -35.67 1.22 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 74.34 110.893 179.892 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -45.26 -39.43 6.45 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.259 -0.428 . . . . 64.12 110.888 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.18 -20.53 13.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.215 -0.448 . . . . 53.12 110.919 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.459 ' NE1' HD23 ' A' ' 32' ' ' LEU . 21.4 m95 -89.16 11.92 17.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.207 -0.452 . . . . 61.25 110.904 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.278 -0.419 . . . . 54.21 110.86 179.979 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.876 0.37 . . . . 74.03 110.878 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.61 28.84 4.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 52.4 110.907 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.3 3.73 11.92 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.115 -0.493 . . . . 70.13 110.866 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.56 152.71 27.62 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.188 -0.46 . . . . 71.44 110.908 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.34 146.3 22.49 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.209 -0.45 . . . . 44.21 110.851 179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.82 54.62 9.67 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 72.43 110.935 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.58 -31.83 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.241 -0.436 . . . . 62.25 110.864 -179.887 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.1 t60 -64.9 152.87 41.98 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 74.1 110.875 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.15 -31.98 71.93 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.222 -0.445 . . . . 60.0 110.886 -179.848 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 26.5 mtmt -95.72 -4.84 43.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.107 -0.497 . . . . 72.54 110.845 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.87 145.69 28.92 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.219 -0.446 . . . . 73.35 110.908 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.447 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.13 132.03 48.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.095 -0.502 . . . . 64.3 110.879 179.869 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.67 -65.61 0.61 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.168 -0.469 . . . . 73.45 110.891 -179.911 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -70.36 -50.92 33.87 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.262 -0.426 . . . . 72.14 110.878 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.52 -17.09 11.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.119 -0.491 . . . . 73.25 110.912 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.447 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.5 -35.64 1.11 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.181 -0.463 . . . . 71.01 110.924 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -45.51 -40.55 8.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.223 -0.444 . . . . 71.45 110.909 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -19.11 14.84 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.168 -0.469 . . . . 74.54 110.921 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -91.23 14.28 14.8 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 75.24 110.917 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.0 m . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.203 -0.453 . . . . 63.44 110.904 -179.972 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.882 0.372 . . . . 74.03 110.898 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.43 28.97 4.83 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.154 -0.475 . . . . 73.22 110.909 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 35.0 t0 -118.6 3.13 11.76 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.14 -0.482 . . . . 74.14 110.912 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.57 152.62 27.49 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.188 -0.46 . . . . 73.32 110.934 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.31 146.21 22.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.199 -0.455 . . . . 70.24 110.878 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.84 54.68 9.6 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.191 -0.458 . . . . 73.22 110.876 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.59 -31.9 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.44 . . . . 63.42 110.822 -179.883 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.4 t60 -64.86 152.98 41.54 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 63.23 110.913 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -68.23 -32.14 72.12 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.262 -0.426 . . . . 62.33 110.885 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.58 -4.8 43.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.093 -0.503 . . . . 71.31 110.891 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.427 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.88 145.65 29.09 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.232 -0.44 . . . . 71.55 110.906 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.15 131.98 48.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 70.1 110.855 179.9 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.42 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.6 -65.69 0.59 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.201 -0.454 . . . . 75.42 110.911 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -70.41 -50.89 33.85 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.218 -0.446 . . . . 73.15 110.918 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.444 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.46 -17.13 11.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.155 -0.475 . . . . 74.12 110.923 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.4 t90 -42.53 -35.6 1.12 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.184 -0.462 . . . . 73.55 110.878 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -45.55 -40.65 8.92 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.239 -0.437 . . . . 75.32 110.893 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.65 -19.08 14.93 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.181 -0.463 . . . . 65.04 110.911 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -91.28 14.3 14.84 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.232 -0.44 . . . . 54.21 110.927 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 17.0 m . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.25 -0.432 . . . . 62.34 110.898 179.97 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.911 0.386 . . . . 54.5 110.892 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.47 29.37 5.26 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.177 -0.465 . . . . 70.22 110.902 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.97 3.76 11.47 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.203 -0.453 . . . . 73.41 110.885 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.55 152.58 27.46 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.172 -0.467 . . . . 64.53 110.93 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.25 145.96 22.28 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.225 -0.443 . . . . 62.01 110.902 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 48.23 50.73 15.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.241 -0.436 . . . . 71.32 110.914 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 27.9 p -175.6 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.201 -0.454 . . . . 73.02 110.853 -179.876 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.415 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 16.8 t60 -64.04 152.86 39.14 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.136 -0.483 . . . . 74.52 110.876 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.56 -31.62 70.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.195 -0.457 . . . . 72.41 110.911 -179.912 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.415 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.1 mtmt -95.53 -5.86 41.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.159 -0.473 . . . . 71.31 110.875 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.425 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.47 145.8 21.74 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.237 -0.438 . . . . 60.04 110.918 -179.923 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.0 m-20 -127.94 132.07 49.27 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.095 -0.502 . . . . 63.43 110.895 179.889 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.66 -65.71 0.59 Allowed 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.204 -0.453 . . . . 73.21 110.883 -179.938 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -70.42 -50.79 34.76 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.258 -0.428 . . . . 62.12 110.911 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.65 -16.9 11.99 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.147 -0.479 . . . . 65.34 110.94 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.6 -35.55 1.13 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 72.12 110.91 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 74.5 m-20 -45.43 -40.37 8.12 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.263 -0.426 . . . . 72.33 110.892 179.89 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.13 -19.34 14.56 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.201 -0.454 . . . . 64.44 110.906 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.5 m95 -90.85 13.72 15.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.212 -0.449 . . . . 75.44 110.923 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.0 m . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.25 -0.432 . . . . 44.34 110.882 -179.937 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.3 m120 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.885 0.374 . . . . 75.45 110.847 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.4 t -79.93 -10.6 59.79 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.171 -0.468 . . . . 63.03 110.882 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -74.25 -6.66 49.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.176 -0.465 . . . . 75.44 110.883 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.17 152.83 37.92 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.16 -0.473 . . . . 75.24 110.937 -179.935 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.13 142.63 19.64 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.236 -0.438 . . . . 73.34 110.843 179.916 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.0 56.75 6.39 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.461 . . . . 71.42 110.926 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.63 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.205 -0.452 . . . . 73.3 110.871 -179.87 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.408 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.68 151.53 47.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.136 -0.484 . . . . 72.12 110.845 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.6 pt-20 -68.14 -30.09 69.14 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.178 -0.465 . . . . 75.24 110.876 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.31 -3.32 37.44 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.177 -0.465 . . . . 72.05 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.408 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.63 145.03 29.82 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.251 -0.431 . . . . 72.54 110.89 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 4.8 m-20 -126.18 131.28 52.03 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.11 -0.495 . . . . 75.22 110.917 179.881 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.31 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.226 -0.443 . . . . 72.2 110.911 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -72.79 -52.13 16.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.234 -0.439 . . . . 71.42 110.839 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.54 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.1 -18.22 3.48 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.192 -0.458 . . . . 71.53 110.928 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.3 t90 -41.65 -37.12 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.161 -0.472 . . . . 75.33 110.902 179.861 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -56.17 -55.34 34.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.247 -0.433 . . . . 74.52 110.894 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -12.39 59.7 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.18 -0.463 . . . . 74.52 110.874 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.54 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.5 18.96 9.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.251 -0.431 . . . . 75.12 110.929 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 51.1 t . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.25 -0.432 . . . . 53.4 110.853 -179.959 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.919 0.39 . . . . 72.14 110.907 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.6 t -79.97 -10.67 59.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 74.32 110.881 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.12 -6.79 49.72 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 65.44 110.835 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.04 152.85 38.1 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.223 -0.444 . . . . 74.44 110.921 -179.922 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.17 142.52 19.5 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.227 -0.442 . . . . 74.1 110.847 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.16 56.7 6.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.202 -0.453 . . . . 72.55 110.904 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.64 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.229 -0.441 . . . . 74.12 110.854 -179.881 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.406 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.64 151.6 47.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.171 -0.468 . . . . 72.3 110.827 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -68.2 -30.17 69.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.199 -0.455 . . . . 62.42 110.871 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.25 -3.28 37.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 72.23 110.871 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.406 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.69 144.95 30.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.204 -0.453 . . . . 43.41 110.944 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.5 m-20 -126.14 131.25 52.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.103 -0.499 . . . . 74.51 110.907 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.23 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.213 -0.449 . . . . 72.44 110.939 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -72.79 -52.11 16.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.431 . . . . 70.34 110.878 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.541 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.12 -18.21 3.5 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.127 -0.488 . . . . 70.15 110.886 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.71 -37.09 1.12 Allowed 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.2 -0.455 . . . . 71.34 110.915 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.07 -55.4 33.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.218 -0.447 . . . . 72.23 110.883 179.877 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -12.46 59.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.136 -0.484 . . . . 73.43 110.913 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.541 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.1 m95 -93.42 18.86 9.09 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.219 -0.446 . . . . 73.44 110.907 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 49.9 t . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 116.25 -0.432 . . . . 63.32 110.912 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.232 0.168 0 CA-C-O 120.836 0.35 . . . . 73.25 110.846 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.3 t -79.97 -10.58 59.79 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 73.31 110.887 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -74.24 -6.73 49.61 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.158 -0.474 . . . . 74.42 110.839 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.09 152.88 38.1 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.214 -0.448 . . . . 75.04 110.909 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.2 142.54 19.48 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.238 -0.437 . . . . 73.21 110.866 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.1 56.75 6.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.194 -0.457 . . . . 72.33 110.885 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.65 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.25 -0.432 . . . . 70.44 110.845 -179.912 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.405 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.66 151.57 47.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 73.23 110.824 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -68.17 -30.05 69.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.17 -0.468 . . . . 64.25 110.894 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.5 mtmt -98.37 -3.15 37.62 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.169 -0.469 . . . . 74.44 110.885 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.405 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.82 144.99 30.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.205 -0.452 . . . . 73.04 110.909 -179.931 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.9 m-20 -126.17 131.29 52.04 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.133 -0.485 . . . . 71.21 110.866 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.238 -0.437 . . . . 74.14 110.891 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -72.77 -52.15 16.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.245 -0.434 . . . . 72.35 110.896 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.538 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.03 -18.25 3.41 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 73.25 110.956 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.09 1.09 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.193 -0.458 . . . . 73.14 110.923 179.897 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -56.17 -55.32 34.53 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 74.24 110.847 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -12.4 59.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.208 -0.451 . . . . 62.5 110.941 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.538 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.5 18.86 9.19 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.214 -0.448 . . . . 74.11 110.918 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.7 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.251 -0.431 . . . . 71.23 110.895 -179.998 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.1 m120 . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.927 0.394 . . . . 72.43 110.91 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.5 t -80.06 -10.69 59.78 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.143 -0.48 . . . . 43.14 110.877 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -74.15 -6.82 49.97 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.218 -0.447 . . . . 74.35 110.829 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -147.96 152.82 38.14 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.23 -0.441 . . . . 63.13 110.916 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.13 142.53 19.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.273 -0.422 . . . . 73.21 110.917 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.15 56.67 6.56 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.198 -0.456 . . . . 74.52 110.893 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.61 -32.63 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.263 -0.426 . . . . 51.51 110.835 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.3 t60 -67.64 151.52 47.15 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.114 -0.494 . . . . 74.33 110.838 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 20.4 pt-20 -68.11 -30.13 69.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.212 -0.449 . . . . 72.03 110.87 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.6 mtmt -98.24 -3.43 37.42 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.158 -0.474 . . . . 74.12 110.903 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 145.02 29.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.233 -0.44 . . . . 74.41 110.95 -179.936 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 9.5 m-20 -126.25 131.31 51.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 62.4 110.875 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.24 -68.81 0.15 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.216 -0.447 . . . . 74.24 110.897 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -72.75 -52.13 16.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 74.03 110.889 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.536 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.13 -18.17 3.47 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.162 -0.472 . . . . 73.24 110.931 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.13 1.1 Allowed 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.206 -0.452 . . . . 70.22 110.937 179.844 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -56.1 -55.43 33.13 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 63.33 110.854 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -12.38 59.72 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.202 -0.454 . . . . 62.45 110.92 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.536 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.53 18.95 9.09 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.234 -0.439 . . . . 75.12 110.927 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 49.9 t . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.213 -0.449 . . . . 73.23 110.92 -179.99 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.899 0.38 . . . . 51.53 110.882 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.5 t -80.01 -10.65 59.79 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.163 -0.472 . . . . 63.35 110.888 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -74.17 -6.77 49.73 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.176 -0.465 . . . . 74.11 110.849 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.03 152.78 38.0 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.217 -0.447 . . . . 73.4 110.942 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.08 142.61 19.67 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.205 -0.452 . . . . 74.45 110.865 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.01 56.76 6.38 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.184 -0.462 . . . . 63.44 110.928 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.65 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.191 -0.459 . . . . 65.22 110.861 -179.909 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.69 151.66 46.9 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.15 -0.477 . . . . 75.2 110.821 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -68.24 -30.16 69.15 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 73.13 110.884 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.4 mtmt -98.24 -3.31 37.69 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.213 -0.449 . . . . 54.2 110.903 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.56 144.93 29.84 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.233 -0.439 . . . . 72.43 110.933 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.8 m-20 -126.15 131.33 52.06 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.122 -0.49 . . . . 61.14 110.896 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.921 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -72.8 -52.1 16.3 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.182 -0.463 . . . . 73.42 110.899 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.538 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.06 -18.28 3.49 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.148 -0.478 . . . . 60.12 110.918 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.65 -37.11 1.09 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.455 . . . . 72.31 110.909 179.91 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -56.17 -55.28 35.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.22 -0.446 . . . . 51.43 110.894 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.12 -12.38 59.67 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.177 -0.465 . . . . 70.42 110.842 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.538 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.53 18.91 9.16 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.276 -0.42 . . . . 73.5 110.906 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.8 t . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.258 -0.428 . . . . 70.12 110.889 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.3 m120 . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.872 0.368 . . . . 75.35 110.893 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.7 t -80.08 -10.75 59.79 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.136 -0.484 . . . . 73.32 110.873 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 18.5 t0 -73.85 -7.01 50.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.165 -0.47 . . . . 75.14 110.889 179.873 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -147.83 152.85 38.35 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.2 -0.455 . . . . 74.1 110.934 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.19 142.46 19.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.244 -0.435 . . . . 55.43 110.868 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.22 56.66 6.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 72.0 110.901 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.59 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.263 -0.426 . . . . 74.11 110.902 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.64 151.55 47.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.119 -0.491 . . . . 73.15 110.827 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -68.14 -30.11 69.16 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 71.43 110.899 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.24 -3.47 37.34 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 65.52 110.868 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 144.99 29.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.26 -0.427 . . . . 75.5 110.901 -179.917 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.7 m-20 -126.18 131.25 52.04 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.077 -0.51 . . . . 55.23 110.889 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.3 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.266 -0.425 . . . . 74.31 110.911 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -72.75 -52.05 16.67 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.243 -0.435 . . . . 65.03 110.891 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.539 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.21 -18.2 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.468 . . . . 72.44 110.875 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.63 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.22 -0.446 . . . . 63.53 110.928 179.886 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -56.08 -55.29 34.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.242 -0.435 . . . . 61.13 110.85 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.13 -12.48 59.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.46 . . . . 60.12 110.899 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.539 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.1 m95 -93.38 18.79 9.14 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.218 -0.446 . . . . 75.53 110.924 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.2 t . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.267 -0.424 . . . . 74.44 110.883 -179.995 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.4 m120 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.875 0.369 . . . . 73.33 110.858 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.4 t -80.0 -10.61 59.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 71.1 110.865 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 28.4 t70 -73.99 -6.87 49.98 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.184 -0.462 . . . . 72.21 110.873 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -148.09 152.88 38.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.168 -0.469 . . . . 71.03 110.89 -179.907 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.13 142.58 19.6 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.217 -0.447 . . . . 65.14 110.863 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.06 56.69 6.49 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.223 -0.444 . . . . 74.31 110.905 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -179.54 -32.81 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 70.34 110.861 -179.896 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.48 151.47 47.32 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.11 -0.495 . . . . 74.12 110.864 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 15.2 pt-20 -68.13 -30.05 69.1 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.219 -0.446 . . . . 71.41 110.847 -179.897 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.34 -3.32 37.32 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 60.41 110.93 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.57 145.04 29.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.456 . . . . 65.23 110.937 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -126.25 131.33 51.95 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.126 -0.488 . . . . 71.44 110.867 179.892 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 53.53 110.897 -179.922 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -72.77 -52.11 16.35 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.259 -0.428 . . . . 72.5 110.842 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.54 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.14 -18.2 3.52 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.164 -0.471 . . . . 65.35 110.915 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -41.64 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.206 -0.452 . . . . 75.51 110.919 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.16 -55.28 34.99 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.18 -0.464 . . . . 72.24 110.845 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.09 -12.42 59.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 74.31 110.903 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' TRP . . . . . 0.54 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.1 m95 -93.42 18.87 9.07 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.212 -0.449 . . . . 72.22 110.931 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.8 t . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.271 -0.422 . . . . 70.25 110.89 -179.965 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.23 0.072 0 CA-C-O 120.891 0.376 . . . . 75.31 110.858 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 46.67 56.87 6.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.152 -0.476 . . . . 73.43 110.915 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.43 -33.57 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.182 -0.463 . . . . 65.24 110.838 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -65.79 148.22 52.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 63.42 110.885 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -64.98 -26.52 68.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.224 -0.444 . . . . 71.14 110.907 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.6 mtmt -103.08 -3.91 25.27 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 74.44 110.925 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.402 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -53.55 147.05 11.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.184 -0.462 . . . . 75.23 110.887 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.4 OUTLIER -127.67 135.44 50.22 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.112 -0.495 . . . . 71.53 110.849 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.406 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -58.03 -65.75 0.59 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.183 -0.462 . . . . 64.35 110.894 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -69.49 -49.45 54.62 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.226 -0.443 . . . . 75.4 110.893 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.428 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.6 tp -59.99 -14.8 17.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.161 -0.472 . . . . 64.03 110.965 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.406 ' HB3' ' O ' ' A' ' 30' ' ' TRP . 17.0 t90 -41.93 -36.35 1.06 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.174 -0.466 . . . . 74.04 110.929 179.865 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.207 -0.451 . . . . 70.21 110.86 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.912 0.387 . . . . 63.33 110.834 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.41 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.3 OUTLIER 47.55 56.43 7.06 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.21 -0.45 . . . . 70.44 110.899 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 179.34 -32.22 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.192 -0.458 . . . . 62.41 110.861 -179.878 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.417 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -66.27 152.96 43.82 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.11 -0.495 . . . . 73.32 110.865 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -68.4 -31.8 71.4 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.211 -0.449 . . . . 65.21 110.871 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.417 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 35.2 mtmt -95.66 -5.55 42.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.175 -0.466 . . . . 71.33 110.899 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.41 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.68 145.82 22.72 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.194 -0.457 . . . . 71.42 110.943 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.439 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.5 OUTLIER -127.98 132.53 49.17 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 71.51 110.864 179.904 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.426 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.7 -65.15 0.68 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.188 -0.46 . . . . 74.11 110.9 -179.932 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -70.6 -50.81 33.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.267 -0.424 . . . . 74.15 110.889 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.431 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.68 -16.94 12.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.137 -0.483 . . . . 65.5 110.918 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.439 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 16.6 t90 -42.86 -35.11 1.09 Allowed 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.187 -0.461 . . . . 73.24 110.905 179.886 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 3.6 t0 . . . . . 0 C--N 1.328 -0.332 0 CA-C-N 116.238 -0.437 . . . . 72.24 110.844 179.975 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--O 1.231 0.118 0 CA-C-O 120.846 0.355 . . . . 60.21 110.899 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.432 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 48.22 54.71 9.84 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 74.02 110.935 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.222 -0.445 . . . . 62.34 110.88 -179.828 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 19.2 t60 -64.89 153.27 40.81 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.106 -0.497 . . . . 73.23 110.853 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -68.39 -32.33 72.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.866 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.21 -5.26 44.26 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.136 -0.484 . . . . 75.31 110.938 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.432 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.59 145.89 26.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 63.22 110.934 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.437 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.7 OUTLIER -128.84 132.04 47.75 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.119 -0.492 . . . . 74.51 110.877 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.429 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.77 -65.34 0.65 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.234 -0.439 . . . . 75.43 110.904 -179.946 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 27.5 mt-10 -70.18 -50.77 36.81 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.219 -0.446 . . . . 71.51 110.911 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.437 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.83 -17.05 13.78 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.144 -0.48 . . . . 74.3 110.902 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.64 -35.58 1.15 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.182 -0.463 . . . . 74.54 110.945 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.365 0 CA-C-N 116.225 -0.443 . . . . 75.33 110.903 179.868 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.912 0.386 . . . . 71.03 110.842 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.426 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.75 54.89 9.22 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 65.25 110.9 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.75 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.195 -0.457 . . . . 74.11 110.844 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.1 152.88 42.4 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.154 -0.476 . . . . 73.32 110.824 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -68.21 -32.02 71.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 73.14 110.875 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 31.3 mtmt -95.63 -4.82 43.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.163 -0.471 . . . . 62.41 110.902 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.426 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.98 145.85 28.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.229 -0.441 . . . . 74.23 110.919 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.442 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 3.0 m-20 -128.61 132.09 48.14 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.085 -0.507 . . . . 73.34 110.864 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.64 -65.39 0.64 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.154 -0.476 . . . . 75.22 110.918 -179.929 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -70.33 -50.85 34.81 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.239 -0.437 . . . . 75.51 110.878 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.66 -17.14 13.15 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.178 -0.464 . . . . 74.24 110.908 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.442 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -42.63 -35.56 1.14 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.211 -0.449 . . . . 75.41 110.937 179.884 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 74.13 110.833 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 120.861 0.362 . . . . 72.43 110.844 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 48.02 55.34 8.79 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.199 -0.455 . . . . 60.41 110.893 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.23 -31.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.191 -0.459 . . . . 64.24 110.845 -179.889 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.14 153.73 40.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.138 -0.483 . . . . 74.24 110.868 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -68.77 -32.8 72.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.206 -0.452 . . . . 73.23 110.876 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.6 mtmt -94.76 -5.43 45.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.166 -0.47 . . . . 71.12 110.879 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.39 146.03 25.54 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.252 -0.431 . . . . 74.32 110.879 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.439 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 1.8 m-20 -128.83 131.68 47.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.109 -0.496 . . . . 71.04 110.877 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.81 -65.19 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.221 -0.445 . . . . 74.15 110.919 -179.919 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -70.33 -50.97 33.67 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.25 -0.432 . . . . 62.13 110.905 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.37 -17.49 12.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.196 -0.456 . . . . 75.03 110.896 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.69 -35.19 1.06 Allowed 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.181 -0.463 . . . . 72.0 110.938 179.893 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.6 t70 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.256 -0.429 . . . . 42.53 110.869 179.905 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.869 0.366 . . . . 70.3 110.908 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.7 OUTLIER 48.07 55.35 8.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 64.52 110.867 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.21 -31.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.214 -0.448 . . . . 65.25 110.848 -179.9 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.16 153.79 39.88 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.155 -0.475 . . . . 65.12 110.838 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -68.9 -32.64 72.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.22 -0.446 . . . . 72.41 110.868 -179.922 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.407 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 33.8 mtmt -94.83 -5.52 44.89 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 74.3 110.874 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.21 146.01 24.73 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.2 -0.454 . . . . 73.33 110.979 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.3 m-20 -128.84 131.77 47.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.172 -0.467 . . . . 52.02 110.875 179.891 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.83 -65.2 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.202 -0.454 . . . . 75.54 110.905 -179.914 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -70.33 -50.98 33.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.259 -0.428 . . . . 61.41 110.915 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.436 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.32 -17.5 12.54 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 75.52 110.91 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.6 t90 -42.71 -35.2 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.199 -0.455 . . . . 74.25 110.917 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 C--N 1.328 -0.357 0 CA-C-N 116.238 -0.437 . . . . 64.51 110.879 179.928 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.838 0.351 . . . . 63.22 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.424 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.76 54.9 9.22 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.915 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.57 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.867 -179.884 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.0 t60 -65.09 152.87 42.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.112 -0.495 . . . . 73.11 110.883 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.23 -31.89 71.7 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.245 -0.434 . . . . 74.01 110.897 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.9 mtmt -95.78 -4.73 43.41 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.164 -0.471 . . . . 61.44 110.917 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.424 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.95 145.93 28.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.238 -0.437 . . . . 71.35 110.903 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.438 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.3 m-20 -128.42 132.26 48.46 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.122 -0.49 . . . . 50.15 110.889 179.874 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.86 -65.49 0.63 Allowed 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.224 -0.444 . . . . 64.21 110.92 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -70.2 -50.63 38.12 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 70.44 110.875 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.437 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -58.01 -16.82 13.97 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 72.12 110.895 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.7 t90 -42.73 -35.7 1.22 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.181 -0.463 . . . . 72.41 110.884 179.905 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.2 t0 . . . . . 0 C--N 1.328 -0.335 0 CA-C-N 116.288 -0.414 . . . . 75.43 110.819 179.991 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.115 0 CA-C-O 120.912 0.386 . . . . 72.22 110.802 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.72 54.94 9.13 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.905 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 179.58 -31.87 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.233 -0.44 . . . . 51.22 110.865 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.08 152.86 42.43 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.119 -0.491 . . . . 73.34 110.88 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.28 -31.83 71.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.233 -0.44 . . . . 64.51 110.871 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.7 mtmt -95.83 -4.71 43.29 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.185 -0.461 . . . . 75.53 110.886 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.423 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -57.02 146.04 28.51 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.184 -0.462 . . . . 65.31 110.926 -179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.438 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.8 OUTLIER -128.58 132.23 48.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.106 -0.497 . . . . 74.03 110.822 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.82 -65.49 0.63 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.145 -0.479 . . . . 65.41 110.929 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -70.2 -50.66 37.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.228 -0.442 . . . . 74.31 110.909 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.438 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.99 -16.77 13.64 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.108 -0.496 . . . . 71.31 110.947 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.6 t90 -42.77 -35.67 1.22 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 74.34 110.893 179.892 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.328 -0.357 0 CA-C-N 116.259 -0.428 . . . . 64.12 110.888 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.891 0.376 . . . . 44.21 110.851 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.82 54.62 9.67 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 72.43 110.935 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.58 -31.83 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.241 -0.436 . . . . 62.25 110.864 -179.887 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.1 t60 -64.9 152.87 41.98 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 74.1 110.875 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.15 -31.98 71.93 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.222 -0.445 . . . . 60.0 110.886 -179.848 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 26.5 mtmt -95.72 -4.84 43.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.107 -0.497 . . . . 72.54 110.845 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.87 145.69 28.92 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.219 -0.446 . . . . 73.35 110.908 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.447 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.13 132.03 48.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.095 -0.502 . . . . 64.3 110.879 179.869 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.67 -65.61 0.61 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.168 -0.469 . . . . 73.45 110.891 -179.911 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -70.36 -50.92 33.87 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.262 -0.426 . . . . 72.14 110.878 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.52 -17.09 11.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.119 -0.491 . . . . 73.25 110.912 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.447 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.5 -35.64 1.11 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.181 -0.463 . . . . 71.01 110.924 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 . . . . . 0 C--N 1.329 -0.319 0 CA-C-N 116.223 -0.444 . . . . 71.45 110.909 179.934 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.097 0 CA-C-O 120.84 0.353 . . . . 70.24 110.878 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.84 54.68 9.6 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.191 -0.458 . . . . 73.22 110.876 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.59 -31.9 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.44 . . . . 63.42 110.822 -179.883 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.4 t60 -64.86 152.98 41.54 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 63.23 110.913 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -68.23 -32.14 72.12 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.262 -0.426 . . . . 62.33 110.885 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.58 -4.8 43.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.093 -0.503 . . . . 71.31 110.891 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.427 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.88 145.65 29.09 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.232 -0.44 . . . . 71.55 110.906 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.15 131.98 48.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 70.1 110.855 179.9 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.42 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.6 -65.69 0.59 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.201 -0.454 . . . . 75.42 110.911 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -70.41 -50.89 33.85 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.218 -0.446 . . . . 73.15 110.918 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.444 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.46 -17.13 11.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.155 -0.475 . . . . 74.12 110.923 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.4 t90 -42.53 -35.6 1.12 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.184 -0.462 . . . . 73.55 110.878 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.0 t70 . . . . . 0 C--N 1.328 -0.342 0 CA-C-N 116.239 -0.437 . . . . 75.32 110.893 179.955 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.163 0 CA-C-O 120.846 0.355 . . . . 62.01 110.902 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 48.23 50.73 15.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.241 -0.436 . . . . 71.32 110.914 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 27.9 p -175.6 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.201 -0.454 . . . . 73.02 110.853 -179.876 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.415 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 16.8 t60 -64.04 152.86 39.14 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.136 -0.483 . . . . 74.52 110.876 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.56 -31.62 70.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.195 -0.457 . . . . 72.41 110.911 -179.912 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.415 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.1 mtmt -95.53 -5.86 41.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.159 -0.473 . . . . 71.31 110.875 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.425 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.47 145.8 21.74 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.237 -0.438 . . . . 60.04 110.918 -179.923 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.0 m-20 -127.94 132.07 49.27 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.095 -0.502 . . . . 63.43 110.895 179.889 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.66 -65.71 0.59 Allowed 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.204 -0.453 . . . . 73.21 110.883 -179.938 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -70.42 -50.79 34.76 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.258 -0.428 . . . . 62.12 110.911 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.65 -16.9 11.99 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.147 -0.479 . . . . 65.34 110.94 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.6 -35.55 1.13 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 72.12 110.91 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 74.5 m-20 . . . . . 0 C--N 1.328 -0.362 0 CA-C-N 116.263 -0.426 . . . . 72.33 110.892 179.89 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.107 0 CA-C-O 120.843 0.354 . . . . 73.34 110.843 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.0 56.75 6.39 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.461 . . . . 71.42 110.926 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.63 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.205 -0.452 . . . . 73.3 110.871 -179.87 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.408 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.68 151.53 47.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.136 -0.484 . . . . 72.12 110.845 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.6 pt-20 -68.14 -30.09 69.14 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.178 -0.465 . . . . 75.24 110.876 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.31 -3.32 37.44 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.177 -0.465 . . . . 72.05 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.408 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.63 145.03 29.82 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.251 -0.431 . . . . 72.54 110.89 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 4.8 m-20 -126.18 131.28 52.03 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.11 -0.495 . . . . 75.22 110.917 179.881 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.31 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.226 -0.443 . . . . 72.2 110.911 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -72.79 -52.13 16.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.234 -0.439 . . . . 71.42 110.839 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.465 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.1 -18.22 3.48 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.192 -0.458 . . . . 71.53 110.928 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.3 t90 -41.65 -37.12 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.161 -0.472 . . . . 75.33 110.902 179.861 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 12.5 t70 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.247 -0.433 . . . . 74.52 110.894 179.932 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.232 0.146 0 CA-C-O 120.92 0.39 . . . . 74.1 110.847 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.16 56.7 6.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.202 -0.453 . . . . 72.55 110.904 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.64 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.229 -0.441 . . . . 74.12 110.854 -179.881 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.406 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.64 151.6 47.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.171 -0.468 . . . . 72.3 110.827 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -68.2 -30.17 69.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.199 -0.455 . . . . 62.42 110.871 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.25 -3.28 37.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 72.23 110.871 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.406 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.69 144.95 30.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.204 -0.453 . . . . 43.41 110.944 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.5 m-20 -126.14 131.25 52.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.103 -0.499 . . . . 74.51 110.907 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.23 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.213 -0.449 . . . . 72.44 110.939 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -72.79 -52.11 16.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.431 . . . . 70.34 110.878 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.12 -18.21 3.5 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.127 -0.488 . . . . 70.15 110.886 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.71 -37.09 1.12 Allowed 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.2 -0.455 . . . . 71.34 110.915 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.218 -0.447 . . . . 72.23 110.883 179.877 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.859 0.362 . . . . 73.21 110.866 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.1 56.75 6.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.194 -0.457 . . . . 72.33 110.885 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.65 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.25 -0.432 . . . . 70.44 110.845 -179.912 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.405 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.66 151.57 47.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 73.23 110.824 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -68.17 -30.05 69.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.17 -0.468 . . . . 64.25 110.894 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.5 mtmt -98.37 -3.15 37.62 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.169 -0.469 . . . . 74.44 110.885 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.405 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.82 144.99 30.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.205 -0.452 . . . . 73.04 110.909 -179.931 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.9 m-20 -126.17 131.29 52.04 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.133 -0.485 . . . . 71.21 110.866 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.238 -0.437 . . . . 74.14 110.891 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -72.77 -52.15 16.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.245 -0.434 . . . . 72.35 110.896 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.03 -18.25 3.41 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 73.25 110.956 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.09 1.09 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.193 -0.458 . . . . 73.14 110.923 179.897 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 36.5 t70 . . . . . 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 74.24 110.847 179.932 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.106 0 CA-C-O 120.851 0.358 . . . . 73.21 110.917 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.15 56.67 6.56 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.198 -0.456 . . . . 74.52 110.893 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.61 -32.63 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.263 -0.426 . . . . 51.51 110.835 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.3 t60 -67.64 151.52 47.15 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.114 -0.494 . . . . 74.33 110.838 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 20.4 pt-20 -68.11 -30.13 69.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.212 -0.449 . . . . 72.03 110.87 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.6 mtmt -98.24 -3.43 37.42 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.158 -0.474 . . . . 74.12 110.903 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 145.02 29.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.233 -0.44 . . . . 74.41 110.95 -179.936 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 9.5 m-20 -126.25 131.31 51.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 62.4 110.875 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.24 -68.81 0.15 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.216 -0.447 . . . . 74.24 110.897 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -72.75 -52.13 16.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 74.03 110.889 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.13 -18.17 3.47 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.162 -0.472 . . . . 73.24 110.931 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.13 1.1 Allowed 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.206 -0.452 . . . . 70.22 110.937 179.844 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 63.33 110.854 179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.121 0 CA-C-O 120.845 0.355 . . . . 74.45 110.865 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.01 56.76 6.38 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.184 -0.462 . . . . 63.44 110.928 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.65 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.191 -0.459 . . . . 65.22 110.861 -179.909 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.69 151.66 46.9 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.15 -0.477 . . . . 75.2 110.821 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -68.24 -30.16 69.15 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 73.13 110.884 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.4 mtmt -98.24 -3.31 37.69 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.213 -0.449 . . . . 54.2 110.903 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.56 144.93 29.84 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.233 -0.439 . . . . 72.43 110.933 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.8 m-20 -126.15 131.33 52.06 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.122 -0.49 . . . . 61.14 110.896 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.921 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -72.8 -52.1 16.3 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.182 -0.463 . . . . 73.42 110.899 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.467 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.06 -18.28 3.49 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.148 -0.478 . . . . 60.12 110.918 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.65 -37.11 1.09 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.455 . . . . 72.31 110.909 179.91 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 20.8 t70 . . . . . 0 C--N 1.328 -0.343 0 CA-C-N 116.22 -0.446 . . . . 51.43 110.894 179.93 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.093 0 CA-C-O 120.897 0.38 . . . . 55.43 110.868 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.22 56.66 6.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 72.0 110.901 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.59 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.263 -0.426 . . . . 74.11 110.902 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.64 151.55 47.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.119 -0.491 . . . . 73.15 110.827 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -68.14 -30.11 69.16 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 71.43 110.899 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.24 -3.47 37.34 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 65.52 110.868 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 144.99 29.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.26 -0.427 . . . . 75.5 110.901 -179.917 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.7 m-20 -126.18 131.25 52.04 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.077 -0.51 . . . . 55.23 110.889 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.3 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.266 -0.425 . . . . 74.31 110.911 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -72.75 -52.05 16.67 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.243 -0.435 . . . . 65.03 110.891 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.468 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.21 -18.2 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.468 . . . . 72.44 110.875 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.63 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.22 -0.446 . . . . 63.53 110.928 179.886 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.242 -0.435 . . . . 61.13 110.85 179.965 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.857 0.36 . . . . 65.14 110.863 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.06 56.69 6.49 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.223 -0.444 . . . . 74.31 110.905 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -179.54 -32.81 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 70.34 110.861 -179.896 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.48 151.47 47.32 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.11 -0.495 . . . . 74.12 110.864 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 15.2 pt-20 -68.13 -30.05 69.1 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.219 -0.446 . . . . 71.41 110.847 -179.897 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.34 -3.32 37.32 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 60.41 110.93 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.57 145.04 29.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.456 . . . . 65.23 110.937 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -126.25 131.33 51.95 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.126 -0.488 . . . . 71.44 110.867 179.892 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 53.53 110.897 -179.922 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -72.77 -52.11 16.35 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.259 -0.428 . . . . 72.5 110.842 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' LEU . . . . . 0.467 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 1.8 tp -54.14 -18.2 3.52 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.164 -0.471 . . . . 65.35 110.915 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -41.64 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.206 -0.452 . . . . 75.51 110.919 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.18 -0.464 . . . . 72.24 110.845 179.969 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.232 0.165 0 CA-C-O 120.86 0.362 . . . . 64.21 110.911 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 8.2 t 51.59 28.49 4.71 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.185 -0.461 . . . . 71.1 110.885 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.35 3.69 13.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.155 -0.475 . . . . 61.32 110.834 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -153.0 153.04 32.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.236 -0.438 . . . . 63.44 110.907 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -156.0 142.52 18.59 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.241 -0.436 . . . . 75.31 110.858 179.93 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.402 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 46.67 56.87 6.05 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.152 -0.476 . . . . 73.43 110.915 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.43 -33.57 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.182 -0.463 . . . . 65.24 110.838 -179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . . . . . . . . . 9.3 t60 -65.79 148.22 52.12 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.161 -0.472 . . . . 63.42 110.885 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -64.98 -26.52 68.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.224 -0.444 . . . . 71.14 110.907 -179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 12.6 mtmt -103.08 -3.91 25.27 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.165 -0.47 . . . . 74.44 110.925 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.402 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -53.55 147.05 11.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.184 -0.462 . . . . 75.23 110.887 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.428 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.4 OUTLIER -127.67 135.44 50.22 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.112 -0.495 . . . . 71.53 110.849 179.925 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.406 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -58.03 -65.75 0.59 Allowed 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.183 -0.462 . . . . 64.35 110.894 -179.926 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -69.49 -49.45 54.62 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.226 -0.443 . . . . 75.4 110.893 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.589 HD23 ' NE1' ' A' ' 36' ' ' TRP . 3.6 tp -59.99 -14.8 17.81 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.161 -0.472 . . . . 64.03 110.965 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.406 ' HB3' ' O ' ' A' ' 30' ' ' TRP . 17.0 t90 -41.93 -36.35 1.06 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.174 -0.466 . . . . 74.04 110.929 179.865 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -45.42 -41.58 9.4 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.207 -0.451 . . . . 70.21 110.86 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.23 -15.26 15.55 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.219 -0.446 . . . . 74.24 110.921 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.589 ' NE1' HD23 ' A' ' 32' ' ' LEU . 24.1 m95 -96.1 24.66 5.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 70.14 110.925 179.906 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 4.4 p . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 116.198 -0.455 . . . . 43.42 110.855 -179.976 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.232 0.171 0 CA-C-O 120.851 0.357 . . . . 74.31 110.889 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 2.6 t 53.82 26.27 5.94 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.177 -0.465 . . . . 72.55 110.872 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.74 7.69 13.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.17 -0.468 . . . . 72.43 110.879 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -155.71 153.09 29.39 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 70.43 110.963 -179.921 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.62 144.08 20.26 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.248 -0.433 . . . . 63.33 110.834 179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.41 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.3 OUTLIER 47.55 56.43 7.06 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.21 -0.45 . . . . 70.44 110.899 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 179.34 -32.22 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.192 -0.458 . . . . 62.41 110.861 -179.878 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.417 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -66.27 152.96 43.82 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.11 -0.495 . . . . 73.32 110.865 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -68.4 -31.8 71.4 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.211 -0.449 . . . . 65.21 110.871 -179.897 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.417 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 35.2 mtmt -95.66 -5.55 42.07 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.175 -0.466 . . . . 71.33 110.899 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.41 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.68 145.82 22.72 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.194 -0.457 . . . . 71.42 110.943 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.439 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.5 OUTLIER -127.98 132.53 49.17 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.098 -0.501 . . . . 71.51 110.864 179.904 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.426 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.7 -65.15 0.68 Allowed 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.188 -0.46 . . . . 74.11 110.9 -179.932 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -70.6 -50.81 33.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.267 -0.424 . . . . 74.15 110.889 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.431 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.68 -16.94 12.33 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.137 -0.483 . . . . 65.5 110.918 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.439 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 16.6 t90 -42.86 -35.11 1.09 Allowed 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.187 -0.461 . . . . 73.24 110.905 179.886 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 3.6 t0 -45.24 -38.93 5.9 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.238 -0.437 . . . . 72.24 110.844 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.53 -21.14 13.48 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.222 -0.444 . . . . 72.2 110.905 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 21.2 m95 -89.09 11.26 18.98 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.181 -0.463 . . . . 71.14 110.947 179.906 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 6.7 m . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.224 -0.444 . . . . 73.12 110.846 179.99 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 79.4 m-20 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.801 0.334 . . . . 72.34 110.871 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 48.67 32.8 3.75 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.214 -0.448 . . . . 65.4 110.861 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -119.29 0.53 11.17 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.224 -0.443 . . . . 65.21 110.9 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -157.0 152.4 26.54 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.187 -0.46 . . . . 73.3 110.943 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -155.3 145.57 21.87 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.224 -0.444 . . . . 60.21 110.899 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.432 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 48.22 54.71 9.84 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.208 -0.451 . . . . 74.02 110.935 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.74 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.222 -0.445 . . . . 62.34 110.88 -179.828 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.412 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 19.2 t60 -64.89 153.27 40.81 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.106 -0.497 . . . . 73.23 110.853 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -68.39 -32.33 72.32 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.866 -179.894 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.412 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.21 -5.26 44.26 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.136 -0.484 . . . . 75.31 110.938 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.432 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.59 145.89 26.94 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 63.22 110.934 -179.951 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.7 OUTLIER -128.84 132.04 47.75 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.119 -0.492 . . . . 74.51 110.877 179.954 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.429 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.77 -65.34 0.65 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.234 -0.439 . . . . 75.43 110.904 -179.946 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 27.5 mt-10 -70.18 -50.77 36.81 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.219 -0.446 . . . . 71.51 110.911 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.437 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.83 -17.05 13.78 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.144 -0.48 . . . . 74.3 110.902 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.64 -35.58 1.15 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.182 -0.463 . . . . 74.54 110.945 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -45.45 -40.39 8.23 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.225 -0.443 . . . . 75.33 110.903 179.868 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.31 -19.13 14.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.175 -0.466 . . . . 75.44 110.878 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.425 ' NE1' HD23 ' A' ' 32' ' ' LEU . 19.0 m95 -91.18 14.08 15.26 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.2 -0.454 . . . . 70.5 110.911 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.5 m . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.189 -0.46 . . . . 64.35 110.897 -179.994 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.881 0.372 . . . . 63.02 110.88 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.57 29.1 5.15 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.179 -0.464 . . . . 70.44 110.905 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -118.7 3.74 11.65 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.157 -0.474 . . . . 75.24 110.821 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.57 152.72 27.6 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.237 -0.438 . . . . 74.14 110.94 -179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.33 146.02 22.24 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.234 -0.439 . . . . 71.03 110.842 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.426 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.75 54.89 9.22 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.196 -0.456 . . . . 65.25 110.9 179.985 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 179.51 -31.75 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.195 -0.457 . . . . 74.11 110.844 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.1 152.88 42.4 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.154 -0.476 . . . . 73.32 110.824 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 pt-20 -68.21 -32.02 71.95 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 73.14 110.875 -179.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 31.3 mtmt -95.63 -4.82 43.74 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.163 -0.471 . . . . 62.41 110.902 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.426 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.98 145.85 28.95 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.229 -0.441 . . . . 74.23 110.919 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.442 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 3.0 m-20 -128.61 132.09 48.14 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.085 -0.507 . . . . 73.34 110.864 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.64 -65.39 0.64 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.154 -0.476 . . . . 75.22 110.918 -179.929 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -70.33 -50.85 34.81 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.239 -0.437 . . . . 75.51 110.878 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.2 tp -57.66 -17.14 13.15 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.178 -0.464 . . . . 74.24 110.908 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.442 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -42.63 -35.56 1.14 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.211 -0.449 . . . . 75.41 110.937 179.884 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.54 -40.42 8.61 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 74.13 110.833 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.15 -19.18 14.61 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.215 -0.448 . . . . 73.41 110.877 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.414 ' NE1' HD23 ' A' ' 32' ' ' LEU . 18.8 m95 -91.06 13.86 15.64 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.224 -0.444 . . . . 73.02 110.932 179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.1 m . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.261 -0.427 . . . . 71.51 110.858 179.996 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 20.8 m120 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.864 0.364 . . . . 71.22 110.895 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -153.46 21.04 0.55 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.212 -0.449 . . . . 74.23 110.931 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -112.29 -10.56 13.8 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.161 -0.472 . . . . 75.53 110.889 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.1 p90 -140.24 151.07 44.86 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.224 -0.444 . . . . 72.0 110.89 -179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.54 145.26 21.28 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 72.43 110.844 179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.6 OUTLIER 48.02 55.34 8.79 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.199 -0.455 . . . . 60.41 110.893 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.23 -31.66 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.191 -0.459 . . . . 64.24 110.845 -179.889 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.406 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.14 153.73 40.02 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.138 -0.483 . . . . 74.24 110.868 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -68.77 -32.8 72.8 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.206 -0.452 . . . . 73.23 110.876 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.406 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.6 mtmt -94.76 -5.43 45.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.166 -0.47 . . . . 71.12 110.879 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.39 146.03 25.54 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.252 -0.431 . . . . 74.32 110.879 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.439 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 1.8 m-20 -128.83 131.68 47.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.109 -0.496 . . . . 71.04 110.877 179.925 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.81 -65.19 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.221 -0.445 . . . . 74.15 110.919 -179.919 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 30.3 mt-10 -70.33 -50.97 33.67 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.25 -0.432 . . . . 62.13 110.905 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.439 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.37 -17.49 12.89 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.196 -0.456 . . . . 75.03 110.896 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.69 -35.19 1.06 Allowed 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.181 -0.463 . . . . 72.0 110.938 179.893 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.6 t70 -45.35 -40.12 7.53 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.256 -0.429 . . . . 42.53 110.869 179.905 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.06 -19.15 14.28 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.21 -0.45 . . . . 74.12 110.862 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.408 ' HB2' ' HA ' ' A' ' 33' ' ' TRP . 15.2 m95 -90.22 12.12 19.02 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.237 -0.438 . . . . 74.11 110.909 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.6 m . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.244 -0.435 . . . . 60.3 110.896 -179.957 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 20.7 m120 . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.837 0.351 . . . . 75.23 110.899 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER -153.44 21.05 0.55 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.175 -0.466 . . . . 63.12 110.861 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -112.24 -10.45 13.83 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.146 -0.479 . . . . 74.44 110.846 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.1 p90 -140.3 151.02 44.74 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.234 -0.439 . . . . 74.12 110.956 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.53 145.23 21.26 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.273 -0.421 . . . . 70.3 110.908 179.893 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.7 OUTLIER 48.07 55.35 8.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 64.52 110.867 -179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.21 -31.62 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.214 -0.448 . . . . 65.25 110.848 -179.9 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 20.9 t60 -65.16 153.79 39.88 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.155 -0.475 . . . . 65.12 110.838 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.4 pt-20 -68.9 -32.64 72.42 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.22 -0.446 . . . . 72.41 110.868 -179.922 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.407 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 33.8 mtmt -94.83 -5.52 44.89 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 74.3 110.874 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.21 146.01 24.73 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.2 -0.454 . . . . 73.33 110.979 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.437 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.3 m-20 -128.84 131.77 47.73 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.172 -0.467 . . . . 52.02 110.875 179.891 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.431 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.83 -65.2 0.68 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.202 -0.454 . . . . 75.54 110.905 -179.914 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -70.33 -50.98 33.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.259 -0.428 . . . . 61.41 110.915 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.436 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.32 -17.5 12.54 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.186 -0.461 . . . . 75.52 110.91 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.437 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.6 t90 -42.71 -35.2 1.06 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.199 -0.455 . . . . 74.25 110.917 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -45.36 -40.08 7.51 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.238 -0.437 . . . . 64.51 110.879 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.05 -19.22 14.26 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.217 -0.447 . . . . 73.43 110.904 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.406 ' HB2' ' HA ' ' A' ' 33' ' ' TRP . 15.2 m95 -90.11 11.96 19.28 Favored 'General case' 0 C--N 1.328 -0.369 0 CA-C-N 116.224 -0.444 . . . . 74.55 110.912 179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.1 m . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.197 -0.456 . . . . 72.2 110.874 -179.976 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.11 0 CA-C-O 120.859 0.362 . . . . 74.42 110.89 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER 51.66 28.8 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.131 -0.486 . . . . 73.31 110.881 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -118.16 3.98 12.0 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.196 -0.457 . . . . 72.53 110.908 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.59 152.81 27.7 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.163 -0.471 . . . . 75.51 110.918 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.27 145.99 22.29 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.238 -0.437 . . . . 63.22 110.89 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.424 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.76 54.9 9.22 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.201 -0.454 . . . . 72.44 110.915 -179.99 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 179.57 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.226 -0.443 . . . . 74.11 110.867 -179.884 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.0 t60 -65.09 152.87 42.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.112 -0.495 . . . . 73.11 110.883 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.23 -31.89 71.7 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.245 -0.434 . . . . 74.01 110.897 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 24.9 mtmt -95.78 -4.73 43.41 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.164 -0.471 . . . . 61.44 110.917 179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.424 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.95 145.93 28.54 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.238 -0.437 . . . . 71.35 110.903 -179.937 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.438 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.3 m-20 -128.42 132.26 48.46 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.122 -0.49 . . . . 50.15 110.889 179.874 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.86 -65.49 0.63 Allowed 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.224 -0.444 . . . . 64.21 110.92 -179.956 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mm-40 -70.2 -50.63 38.12 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 70.44 110.875 -179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.462 HD23 ' NE1' ' A' ' 36' ' ' TRP . 3.2 tp -58.01 -16.82 13.97 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.138 -0.483 . . . . 72.12 110.895 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.7 t90 -42.73 -35.7 1.22 Allowed 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.181 -0.463 . . . . 72.41 110.884 179.905 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.2 t0 -45.27 -39.5 6.56 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.288 -0.414 . . . . 75.43 110.819 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.13 -20.4 13.84 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.22 -0.445 . . . . 70.31 110.925 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.462 ' NE1' HD23 ' A' ' 32' ' ' LEU . 21.3 m95 -89.3 12.04 17.25 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.199 -0.455 . . . . 70.32 110.891 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 12.9 m . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.245 -0.434 . . . . 65.23 110.877 179.983 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.125 0 CA-C-O 120.875 0.369 . . . . 72.42 110.923 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.2 OUTLIER 51.66 28.85 5.08 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.141 -0.482 . . . . 72.5 110.898 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -118.27 3.94 11.93 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.15 -0.477 . . . . 62.43 110.877 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.6 152.78 27.64 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.178 -0.465 . . . . 72.31 110.945 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.27 145.99 22.29 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.238 -0.437 . . . . 72.22 110.802 179.946 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.423 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.8 OUTLIER 47.72 54.94 9.13 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.173 -0.467 . . . . 75.41 110.905 179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 179.58 -31.87 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.233 -0.44 . . . . 51.22 110.865 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.413 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 17.8 t60 -65.08 152.86 42.43 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.119 -0.491 . . . . 73.34 110.88 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.28 -31.83 71.56 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.233 -0.44 . . . . 64.51 110.871 -179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.413 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.7 mtmt -95.83 -4.71 43.29 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.185 -0.461 . . . . 75.53 110.886 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.423 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -57.02 146.04 28.51 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.184 -0.462 . . . . 65.31 110.926 -179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.438 ' HB2' ' HB3' ' A' ' 32' ' ' LEU . 0.8 OUTLIER -128.58 132.23 48.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.106 -0.497 . . . . 74.03 110.822 179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.427 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.82 -65.49 0.63 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.145 -0.479 . . . . 65.41 110.929 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -70.2 -50.66 37.84 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.228 -0.442 . . . . 74.31 110.909 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.459 HD23 ' NE1' ' A' ' 36' ' ' TRP . 3.2 tp -57.99 -16.77 13.64 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.108 -0.496 . . . . 71.31 110.947 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.438 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.6 t90 -42.77 -35.67 1.22 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.167 -0.47 . . . . 74.34 110.893 179.892 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -45.26 -39.43 6.45 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.259 -0.428 . . . . 64.12 110.888 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.18 -20.53 13.77 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.215 -0.448 . . . . 53.12 110.919 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.459 ' NE1' HD23 ' A' ' 32' ' ' LEU . 21.4 m95 -89.16 11.92 17.29 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.207 -0.452 . . . . 61.25 110.904 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 13.0 m . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 116.278 -0.419 . . . . 54.21 110.86 179.979 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.876 0.37 . . . . 74.03 110.878 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.61 28.84 4.99 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.179 -0.464 . . . . 52.4 110.907 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -118.3 3.73 11.92 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.115 -0.493 . . . . 70.13 110.866 179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.56 152.71 27.62 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.188 -0.46 . . . . 71.44 110.908 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.34 146.3 22.49 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.209 -0.45 . . . . 44.21 110.851 179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.428 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.82 54.62 9.67 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 72.43 110.935 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 179.58 -31.83 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.241 -0.436 . . . . 62.25 110.864 -179.887 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.1 t60 -64.9 152.87 41.98 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.14 -0.482 . . . . 74.1 110.875 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -68.15 -31.98 71.93 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.222 -0.445 . . . . 60.0 110.886 -179.848 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 26.5 mtmt -95.72 -4.84 43.4 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.107 -0.497 . . . . 72.54 110.845 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.428 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.87 145.69 28.92 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.219 -0.446 . . . . 73.35 110.908 -179.97 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.447 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.8 OUTLIER -128.13 132.03 48.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.095 -0.502 . . . . 64.3 110.879 179.869 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.67 -65.61 0.61 Allowed 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.168 -0.469 . . . . 73.45 110.891 -179.911 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 10.5 mt-10 -70.36 -50.92 33.87 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.262 -0.426 . . . . 72.14 110.878 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.52 -17.09 11.91 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.119 -0.491 . . . . 73.25 110.912 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.447 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -42.5 -35.64 1.11 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.181 -0.463 . . . . 71.01 110.924 179.916 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 70.9 m-20 -45.51 -40.55 8.65 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.223 -0.444 . . . . 71.45 110.909 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.79 -19.11 14.84 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.168 -0.469 . . . . 74.54 110.921 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -91.23 14.28 14.8 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.208 -0.451 . . . . 75.24 110.917 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 16.0 m . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.203 -0.453 . . . . 63.44 110.904 -179.972 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.882 0.372 . . . . 74.03 110.898 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.43 28.97 4.83 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.154 -0.475 . . . . 73.22 110.909 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 35.0 t0 -118.6 3.13 11.76 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.14 -0.482 . . . . 74.14 110.912 179.895 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.57 152.62 27.49 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.188 -0.46 . . . . 73.32 110.934 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.31 146.21 22.45 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.199 -0.455 . . . . 70.24 110.878 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.427 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 47.84 54.68 9.6 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.191 -0.458 . . . . 73.22 110.876 179.957 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.59 -31.9 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.231 -0.44 . . . . 63.42 110.822 -179.883 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.411 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 18.4 t60 -64.86 152.98 41.54 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.117 -0.492 . . . . 63.23 110.913 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -68.23 -32.14 72.12 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.262 -0.426 . . . . 62.33 110.885 -179.882 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.411 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 36.0 mtmt -95.58 -4.8 43.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.093 -0.503 . . . . 71.31 110.891 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.427 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -56.88 145.65 29.09 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.232 -0.44 . . . . 71.55 110.906 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 0.7 OUTLIER -128.15 131.98 48.93 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.137 -0.483 . . . . 70.1 110.855 179.9 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.42 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.6 -65.69 0.59 Allowed 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.201 -0.454 . . . . 75.42 110.911 -179.979 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -70.41 -50.89 33.85 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.218 -0.446 . . . . 73.15 110.918 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.444 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.46 -17.13 11.7 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.155 -0.475 . . . . 74.12 110.923 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.4 t90 -42.53 -35.6 1.12 Allowed 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.184 -0.462 . . . . 73.55 110.878 179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 2.0 t70 -45.55 -40.65 8.92 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.239 -0.437 . . . . 75.32 110.893 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.65 -19.08 14.93 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.181 -0.463 . . . . 65.04 110.911 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.8 m95 -91.28 14.3 14.84 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.232 -0.44 . . . . 54.21 110.927 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 17.0 m . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.25 -0.432 . . . . 62.34 110.898 179.97 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.911 0.386 . . . . 54.5 110.892 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER 51.47 29.37 5.26 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.177 -0.465 . . . . 70.22 110.902 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -118.97 3.76 11.47 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.203 -0.453 . . . . 73.41 110.885 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -156.55 152.58 27.46 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.172 -0.467 . . . . 64.53 110.93 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.25 145.96 22.28 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.225 -0.443 . . . . 62.01 110.902 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . 0.425 ' HA ' ' CE1' ' A' ' 28' ' ' TYR . 0.2 OUTLIER 48.23 50.73 15.94 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.241 -0.436 . . . . 71.32 110.914 179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 27.9 p -175.6 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.201 -0.454 . . . . 73.02 110.853 -179.876 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.415 ' CD2' ' HB2' ' A' ' 27' ' ' LYS . 16.8 t60 -64.04 152.86 39.14 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.136 -0.483 . . . . 74.52 110.876 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -68.56 -31.62 70.96 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.195 -0.457 . . . . 72.41 110.911 -179.912 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.415 ' HB2' ' CD2' ' A' ' 25' ' ' HIS . 38.1 mtmt -95.53 -5.86 41.8 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.159 -0.473 . . . . 71.31 110.875 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.425 ' CE1' ' HA ' ' A' ' 23' ' ' LYS . 0.0 OUTLIER -55.47 145.8 21.74 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.237 -0.438 . . . . 60.04 110.918 -179.923 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.448 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.0 m-20 -127.94 132.07 49.27 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.095 -0.502 . . . . 63.43 110.895 179.889 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.421 ' O ' ' HB3' ' A' ' 33' ' ' TRP . 0.1 OUTLIER -57.66 -65.71 0.59 Allowed 'General case' 0 C--N 1.327 -0.379 0 CA-C-N 116.204 -0.453 . . . . 73.21 110.883 -179.938 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -70.42 -50.79 34.76 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.258 -0.428 . . . . 62.12 110.911 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.443 ' HB3' ' HB2' ' A' ' 29' ' ' ASP . 3.1 tp -57.65 -16.9 11.99 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.147 -0.479 . . . . 65.34 110.94 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.448 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 17.8 t90 -42.6 -35.55 1.13 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.209 -0.45 . . . . 72.12 110.91 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 74.5 m-20 -45.43 -40.37 8.12 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.263 -0.426 . . . . 72.33 110.892 179.89 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -103.13 -19.34 14.56 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.201 -0.454 . . . . 64.44 110.906 179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . . . . . . . . . 18.5 m95 -90.85 13.72 15.65 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.212 -0.449 . . . . 75.44 110.923 179.921 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 15.0 m . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.25 -0.432 . . . . 44.34 110.882 -179.937 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.3 m120 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.885 0.374 . . . . 75.45 110.847 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.4 t -79.93 -10.6 59.79 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.171 -0.468 . . . . 63.03 110.882 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -74.25 -6.66 49.21 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.176 -0.465 . . . . 75.44 110.883 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.17 152.83 37.92 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.16 -0.473 . . . . 75.24 110.937 -179.935 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.13 142.63 19.64 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.236 -0.438 . . . . 73.34 110.843 179.916 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.0 56.75 6.39 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.461 . . . . 71.42 110.926 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.63 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.205 -0.452 . . . . 73.3 110.871 -179.87 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.408 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.68 151.53 47.11 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.136 -0.484 . . . . 72.12 110.845 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.6 pt-20 -68.14 -30.09 69.14 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.178 -0.465 . . . . 75.24 110.876 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.31 -3.32 37.44 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.177 -0.465 . . . . 72.05 110.878 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.408 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.63 145.03 29.82 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.251 -0.431 . . . . 72.54 110.89 -179.932 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 4.8 m-20 -126.18 131.28 52.03 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.11 -0.495 . . . . 75.22 110.917 179.881 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.31 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.226 -0.443 . . . . 72.2 110.911 -179.911 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 9.2 mt-10 -72.79 -52.13 16.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.234 -0.439 . . . . 71.42 110.839 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.54 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.1 -18.22 3.48 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.192 -0.458 . . . . 71.53 110.928 -179.923 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.3 t90 -41.65 -37.12 1.09 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.161 -0.472 . . . . 75.33 110.902 179.861 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 12.5 t70 -56.17 -55.34 34.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.247 -0.433 . . . . 74.52 110.894 179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -12.39 59.7 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.18 -0.463 . . . . 74.52 110.874 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.54 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.5 18.96 9.02 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.251 -0.431 . . . . 75.12 110.929 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 51.1 t . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.25 -0.432 . . . . 53.4 110.853 -179.959 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 120.919 0.39 . . . . 72.14 110.907 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.6 t -79.97 -10.67 59.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.145 -0.48 . . . . 74.32 110.881 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -74.12 -6.79 49.72 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.15 -0.477 . . . . 65.44 110.835 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.04 152.85 38.1 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.223 -0.444 . . . . 74.44 110.921 -179.922 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.17 142.52 19.5 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.227 -0.442 . . . . 74.1 110.847 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.16 56.7 6.52 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.202 -0.453 . . . . 72.55 110.904 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.64 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.229 -0.441 . . . . 74.12 110.854 -179.881 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.406 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.64 151.6 47.01 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.171 -0.468 . . . . 72.3 110.827 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.2 pt-20 -68.2 -30.17 69.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.199 -0.455 . . . . 62.42 110.871 -179.912 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.7 mtmt -98.25 -3.28 37.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.16 -0.473 . . . . 72.23 110.871 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.406 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.69 144.95 30.42 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.204 -0.453 . . . . 43.41 110.944 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.555 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.5 m-20 -126.14 131.25 52.09 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.103 -0.499 . . . . 74.51 110.907 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.23 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.213 -0.449 . . . . 72.44 110.939 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -72.79 -52.11 16.28 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.253 -0.431 . . . . 70.34 110.878 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.541 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.12 -18.21 3.5 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.127 -0.488 . . . . 70.15 110.886 -179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.555 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.71 -37.09 1.12 Allowed 'General case' 0 C--N 1.327 -0.385 0 CA-C-N 116.2 -0.455 . . . . 71.34 110.915 179.933 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -56.07 -55.4 33.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.218 -0.447 . . . . 72.23 110.883 179.877 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 -12.46 59.7 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.136 -0.484 . . . . 73.43 110.913 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.541 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.1 m95 -93.42 18.86 9.09 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.219 -0.446 . . . . 73.44 110.907 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 49.9 t . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 116.25 -0.432 . . . . 63.32 110.912 -179.997 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.232 0.168 0 CA-C-O 120.836 0.35 . . . . 73.25 110.846 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.3 t -79.97 -10.58 59.79 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 73.31 110.887 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -74.24 -6.73 49.61 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.158 -0.474 . . . . 74.42 110.839 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.09 152.88 38.1 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.214 -0.448 . . . . 75.04 110.909 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.2 142.54 19.48 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.238 -0.437 . . . . 73.21 110.866 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.1 56.75 6.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.194 -0.457 . . . . 72.33 110.885 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -179.65 -32.67 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.25 -0.432 . . . . 70.44 110.845 -179.912 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.405 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.6 t60 -67.66 151.57 47.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.151 -0.477 . . . . 73.23 110.824 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 9.0 pt-20 -68.17 -30.05 69.07 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.17 -0.468 . . . . 64.25 110.894 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.5 mtmt -98.37 -3.15 37.62 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.169 -0.469 . . . . 74.44 110.885 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.405 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.82 144.99 30.97 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.205 -0.452 . . . . 73.04 110.909 -179.931 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 5.9 m-20 -126.17 131.29 52.04 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.133 -0.485 . . . . 71.21 110.866 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.7 0.16 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.238 -0.437 . . . . 74.14 110.891 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 22.3 mt-10 -72.77 -52.15 16.18 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.245 -0.434 . . . . 72.35 110.896 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.538 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.03 -18.25 3.41 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.129 -0.487 . . . . 73.25 110.956 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.09 1.09 Allowed 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.193 -0.458 . . . . 73.14 110.923 179.897 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -56.17 -55.32 34.53 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 74.24 110.847 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.04 -12.4 59.69 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.208 -0.451 . . . . 62.5 110.941 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.538 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.5 18.86 9.19 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.214 -0.448 . . . . 74.11 110.918 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.7 t . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.251 -0.431 . . . . 71.23 110.895 -179.998 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.1 m120 . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.927 0.394 . . . . 72.43 110.91 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.5 t -80.06 -10.69 59.78 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.143 -0.48 . . . . 43.14 110.877 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 3.7 m-20 -74.15 -6.82 49.97 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.218 -0.447 . . . . 74.35 110.829 179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -147.96 152.82 38.14 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.23 -0.441 . . . . 63.13 110.916 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.13 142.53 19.56 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.273 -0.422 . . . . 73.21 110.917 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.15 56.67 6.56 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.198 -0.456 . . . . 74.52 110.893 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.61 -32.63 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.263 -0.426 . . . . 51.51 110.835 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.3 t60 -67.64 151.52 47.15 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.114 -0.494 . . . . 74.33 110.838 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 20.4 pt-20 -68.11 -30.13 69.22 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.212 -0.449 . . . . 72.03 110.87 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 11.6 mtmt -98.24 -3.43 37.42 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.158 -0.474 . . . . 74.12 110.903 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 145.02 29.27 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.233 -0.44 . . . . 74.41 110.95 -179.936 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 9.5 m-20 -126.25 131.31 51.94 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.153 -0.476 . . . . 62.4 110.875 179.928 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.24 -68.81 0.15 Allowed 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.216 -0.447 . . . . 74.24 110.897 -179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -72.75 -52.13 16.34 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.216 -0.447 . . . . 74.03 110.889 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.536 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.13 -18.17 3.47 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.162 -0.472 . . . . 73.24 110.931 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.67 -37.13 1.1 Allowed 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.206 -0.452 . . . . 70.22 110.937 179.844 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -56.1 -55.43 33.13 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.25 -0.432 . . . . 63.33 110.854 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.98 -12.38 59.72 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.202 -0.454 . . . . 62.45 110.92 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.536 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.53 18.95 9.09 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.234 -0.439 . . . . 75.12 110.927 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 49.9 t . . . . . 0 C--N 1.33 -0.274 0 CA-C-N 116.213 -0.449 . . . . 73.23 110.92 -179.99 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.2 m120 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.899 0.38 . . . . 51.53 110.882 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.5 t -80.01 -10.65 59.79 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.163 -0.472 . . . . 63.35 110.888 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -74.17 -6.77 49.73 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.176 -0.465 . . . . 74.11 110.849 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -148.03 152.78 38.0 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-N 116.217 -0.447 . . . . 73.4 110.942 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.08 142.61 19.67 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.205 -0.452 . . . . 74.45 110.865 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.01 56.76 6.38 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.184 -0.462 . . . . 63.44 110.928 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -179.65 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.191 -0.459 . . . . 65.22 110.861 -179.909 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.69 151.66 46.9 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.15 -0.477 . . . . 75.2 110.821 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -68.24 -30.16 69.15 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 73.13 110.884 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.4 mtmt -98.24 -3.31 37.69 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.213 -0.449 . . . . 54.2 110.903 179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.56 144.93 29.84 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.233 -0.439 . . . . 72.43 110.933 179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 8.8 m-20 -126.15 131.33 52.06 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.122 -0.49 . . . . 61.14 110.896 179.893 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.25 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.196 -0.456 . . . . 74.53 110.921 -179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -72.8 -52.1 16.3 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.182 -0.463 . . . . 73.42 110.899 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.538 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.06 -18.28 3.49 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.148 -0.478 . . . . 60.12 110.918 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.65 -37.11 1.09 Allowed 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.455 . . . . 72.31 110.909 179.91 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 20.8 t70 -56.17 -55.28 35.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.22 -0.446 . . . . 51.43 110.894 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.12 -12.38 59.67 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.177 -0.465 . . . . 70.42 110.842 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.538 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.0 m95 -93.53 18.91 9.16 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.276 -0.42 . . . . 73.5 110.906 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.8 t . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 116.258 -0.428 . . . . 70.12 110.889 -179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.3 m120 . . . . . 0 C--O 1.23 0.079 0 CA-C-O 120.872 0.368 . . . . 75.35 110.893 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.7 t -80.08 -10.75 59.79 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.136 -0.484 . . . . 73.32 110.873 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 18.5 t0 -73.85 -7.01 50.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.165 -0.47 . . . . 75.14 110.889 179.873 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -147.83 152.85 38.35 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.2 -0.455 . . . . 74.1 110.934 -179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.19 142.46 19.43 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.244 -0.435 . . . . 55.43 110.868 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.22 56.66 6.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.196 -0.456 . . . . 72.0 110.901 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -179.59 -32.65 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.263 -0.426 . . . . 74.11 110.902 -179.908 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.5 t60 -67.64 151.55 47.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.119 -0.491 . . . . 73.15 110.827 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 17.3 pt-20 -68.14 -30.11 69.16 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.179 -0.464 . . . . 71.43 110.899 -179.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.24 -3.47 37.34 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 65.52 110.868 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.52 144.99 29.41 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.26 -0.427 . . . . 75.5 110.901 -179.917 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.7 m-20 -126.18 131.25 52.04 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.077 -0.51 . . . . 55.23 110.889 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.3 -68.76 0.16 Allowed 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.266 -0.425 . . . . 74.31 110.911 -179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 60.4 mt-10 -72.75 -52.05 16.67 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.243 -0.435 . . . . 65.03 110.891 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.539 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.21 -18.2 3.62 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.468 . . . . 72.44 110.875 -179.927 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.1 t90 -41.63 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.22 -0.446 . . . . 63.53 110.928 179.886 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 14.1 m-20 -56.08 -55.29 34.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.242 -0.435 . . . . 61.13 110.85 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.13 -12.48 59.66 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.187 -0.46 . . . . 60.12 110.899 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.539 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.1 m95 -93.38 18.79 9.14 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.218 -0.446 . . . . 75.53 110.924 179.916 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.2 t . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.267 -0.424 . . . . 74.44 110.883 -179.995 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ASN . . . . . . . . . . . . . 16.4 m120 . . . . . 0 C--O 1.232 0.142 0 CA-C-O 120.875 0.369 . . . . 73.33 110.858 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' CYS . . . . . . . . . . . . . 10.4 t -80.0 -10.61 59.79 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.199 -0.455 . . . . 71.1 110.865 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ASP . . . . . . . . . . . . . 28.4 t70 -73.99 -6.87 49.98 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.184 -0.462 . . . . 72.21 110.873 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -148.09 152.88 38.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.168 -0.469 . . . . 71.03 110.89 -179.907 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -155.13 142.58 19.6 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.217 -0.447 . . . . 65.14 110.863 179.905 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 47.06 56.69 6.49 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.223 -0.444 . . . . 74.31 110.905 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -179.54 -32.81 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.184 -0.462 . . . . 70.34 110.861 -179.896 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' HIS . . . . . 0.407 ' HB3' ' HB3' ' A' ' 28' ' ' TYR . 13.4 t60 -67.48 151.47 47.32 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.11 -0.495 . . . . 74.12 110.864 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 15.2 pt-20 -68.13 -30.05 69.1 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.219 -0.446 . . . . 71.41 110.847 -179.897 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 36.3 mtmt -98.34 -3.32 37.32 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.214 -0.448 . . . . 60.41 110.93 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' HB3' ' A' ' 25' ' ' HIS . 0.0 OUTLIER -56.57 145.04 29.49 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.198 -0.456 . . . . 65.23 110.937 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . 0.554 ' O ' ' HB2' ' A' ' 33' ' ' TRP . 1.8 m-20 -126.25 131.33 51.95 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.126 -0.488 . . . . 71.44 110.867 179.892 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -54.33 -68.73 0.16 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 53.53 110.897 -179.922 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.9 mp0 -72.77 -52.11 16.35 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.259 -0.428 . . . . 72.5 110.842 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.54 HD23 ' HE1' ' A' ' 36' ' ' TRP . 1.8 tp -54.14 -18.2 3.52 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.164 -0.471 . . . . 65.35 110.915 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' TRP . . . . . 0.554 ' HB2' ' O ' ' A' ' 29' ' ' ASP . 18.2 t90 -41.64 -37.13 1.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.206 -0.452 . . . . 75.51 110.919 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ASP . . . . . . . . . . . . . 6.8 m-20 -56.16 -55.28 34.99 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.18 -0.464 . . . . 72.24 110.845 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.09 -12.42 59.68 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.218 -0.446 . . . . 74.31 110.903 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' TRP . . . . . 0.54 ' HE1' HD23 ' A' ' 32' ' ' LEU . 6.1 m95 -93.42 18.87 9.07 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 116.212 -0.449 . . . . 72.22 110.931 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' CYS . . . . . . . . . . . . . 50.8 t . . . . . 0 C--N 1.329 -0.314 0 CA-C-N 116.271 -0.422 . . . . 70.25 110.89 -179.965 . . . . . . . . 0 0 . 1 stop_ save_