data_2fly_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 2fly _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 ' 3' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.836 0.35 . . . . 0.0 110.761 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -57.41 -39.36 75.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.696 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 32.7 t -79.99 -44.92 22.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.784 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.19 -31.52 70.21 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.719 179.606 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 45.1 p -80.18 -39.35 29.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.681 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 45.6 tt0 -64.83 -35.55 81.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.537 179.775 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.18 -29.37 69.64 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.645 179.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -33.74 72.93 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.568 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -38.03 75.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.67 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 69.1 mttm -71.39 -30.94 66.71 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.658 179.825 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -78.88 -32.41 45.88 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.801 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -38.01 68.21 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.99 -179.889 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.442 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 3.1 mtmt -63.35 -30.32 71.47 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.888 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -71.27 -34.12 70.4 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.357 179.659 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.5 -36.66 60.54 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.652 179.562 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.442 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.5 pp -78.0 -23.52 48.3 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.737 179.568 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 3.5 m -89.2 -28.24 20.11 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.804 179.735 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.365 -0.379 . . . . 0.0 110.911 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mm? . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.867 0.365 . . . . 0.0 110.879 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -59.16 -29.96 67.82 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.79 179.841 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.6 t -78.3 -45.48 26.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.01 -30.72 64.43 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.862 179.765 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.65 -38.71 33.1 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.603 179.695 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -63.83 -36.44 83.93 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.433 179.655 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -63.28 -30.01 71.23 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.59 179.648 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.72 -36.78 73.37 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.558 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -67.6 -32.36 73.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.657 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp -71.32 -30.72 66.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.756 179.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.12 -40.5 30.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.775 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -59.6 -43.2 93.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.731 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 17.3 mmtm -59.86 -34.43 73.12 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.712 179.745 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 11.6 m0 -64.68 -38.6 91.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.696 179.874 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.31 -33.08 75.0 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.831 179.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.47 -45.79 61.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.058 179.572 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.9 m -69.75 -28.01 65.42 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.683 -0.69 . . . . 0.0 110.842 179.76 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 . . . . . 0 C--N 1.33 -0.242 0 CA-C-O 120.979 0.418 . . . . 0.0 110.89 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.404 ' CD2' ' N ' ' A' ' 3' ' ' LEU . 3.2 mm? . . . . . 0 C--O 1.231 0.091 0 CA-C-O 120.874 0.369 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -59.02 -31.02 68.45 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.756 179.88 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.3 t -76.13 -43.01 38.13 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.093 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.89 -34.33 71.52 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.794 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 57.7 m -78.98 -36.73 40.9 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.57 179.678 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -66.99 -39.42 87.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.428 179.72 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -65.76 -29.97 70.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.738 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.2 tmm_? -72.55 -36.78 68.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.621 179.765 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.43 69.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.742 179.763 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -75.12 -29.13 60.46 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.832 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 17.4 m95 -93.46 -31.38 14.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.9 -179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 40.3 t-20 -58.32 -48.38 80.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.89 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -58.25 -30.96 66.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.847 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -67.49 -39.15 85.2 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.683 179.926 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.85 -33.44 76.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.91 179.84 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.85 -43.87 67.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.15 -0.477 . . . . 0.0 109.895 179.433 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -27.85 69.2 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.804 179.606 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 116.299 -0.409 . . . . 0.0 110.972 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.23 0.054 0 CA-C-O 120.815 0.341 . . . . 0.0 110.877 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -67.86 -34.3 76.42 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.44 179.692 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.412 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 39.0 t -81.41 -34.58 13.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.527 179.633 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.72 -32.75 72.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.483 179.473 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.5 m -80.57 -41.61 23.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.493 179.672 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -64.57 -39.29 93.47 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.317 179.53 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.412 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.1 m-85 -63.04 -31.78 73.0 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.429 179.542 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 -67.74 -39.89 84.21 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.392 179.684 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.5 -37.66 85.56 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.389 179.613 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.2 mmtm -67.33 -35.88 80.3 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.461 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -68.34 -37.56 80.63 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.726 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -60.65 -53.08 61.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.435 179.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -33.41 73.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.09 -0.504 . . . . 0.0 110.71 179.721 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -65.51 -37.35 86.5 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.71 179.872 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -33.29 75.58 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.872 179.837 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -44.9 58.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.131 179.625 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.0 m -75.88 -24.19 55.66 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.907 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.255 0 CA-C-O 120.918 0.39 . . . . 0.0 110.894 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.23 0.069 0 CA-C-O 120.861 0.362 . . . . 0.0 111.097 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 81.7 m-20 -58.89 -40.94 85.96 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 24.4 t -77.61 -43.88 29.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.886 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.15 -31.85 67.62 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.771 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.15 -39.15 34.25 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.567 179.62 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -63.7 -40.29 96.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.327 179.488 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -60.78 -31.66 71.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.469 179.604 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 mtt-85 -63.8 -36.97 85.66 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.334 179.554 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 -27.45 69.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.569 179.581 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.59 -36.85 60.23 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.799 179.84 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 15.3 m95 -81.78 -30.9 32.12 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.89 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.0 m-20 -51.49 -62.48 1.6 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.088 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.2 mmtt -57.77 -35.2 70.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -64.46 -39.92 94.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.697 179.843 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.37 -32.99 74.56 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.873 179.864 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -70.83 -45.9 63.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.088 179.483 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.8 -28.68 68.57 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.742 179.715 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.222 0 CA-C-N 116.31 -0.404 . . . . 0.0 110.938 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 5.7 tt . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.795 0.331 . . . . 0.0 110.914 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.5 -41.14 80.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.892 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -74.56 -46.21 43.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.924 179.772 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.62 -32.3 71.45 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.645 179.605 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 t -79.67 -38.4 33.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.525 179.588 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.61 -39.34 93.55 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.427 179.547 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.94 -31.44 72.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.046 -0.525 . . . . 0.0 110.686 179.639 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -73.08 -34.31 66.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.479 179.685 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -71.54 -32.14 67.8 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.604 179.638 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mmtp -73.83 -30.93 62.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.741 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -80.55 -36.01 33.63 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.846 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 57.8 m-20 -60.32 -45.45 93.38 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.73 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.6 tptm -59.4 -33.52 71.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.851 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -65.0 -37.55 88.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.822 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.03 -32.72 74.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.95 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.88 -44.03 56.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.107 179.526 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 29.0 m -75.57 -26.5 57.97 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.856 179.78 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.2 ttm180 . . . . . 0 C--N 1.331 -0.207 0 CA-C-O 121.067 0.46 . . . . 0.0 110.885 179.925 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.457 -0.108 0 CA-C-O 120.807 0.337 . . . . 0.0 110.887 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -57.8 -36.66 72.52 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.758 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 28.0 t -76.88 -45.52 31.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.844 179.776 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.91 -30.14 71.11 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.682 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 37.0 p -83.97 -38.11 21.4 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.548 179.72 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -66.88 -34.89 78.78 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.471 179.627 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -68.34 -26.6 65.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.676 179.736 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.3 ttm-85 -73.45 -34.54 65.45 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.726 179.863 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -71.71 -34.1 69.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.709 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -74.83 -30.72 61.47 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.747 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.6 t-105 -86.61 -32.95 20.34 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.874 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -60.33 -41.25 93.16 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.798 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.0 mttt -58.72 -32.54 69.3 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.785 179.856 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -39.77 92.68 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.768 179.849 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.11 -33.2 75.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.979 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.33 -44.34 62.81 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.061 0.457 . . . . 0.0 110.119 179.567 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 25.5 t -71.11 -28.19 64.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.883 179.749 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.6 ttm180 . . . . . 0 C--N 1.33 -0.266 0 CA-C-O 120.913 0.387 . . . . 0.0 110.843 -179.943 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.407 ' CD2' ' N ' ' A' ' 3' ' ' LEU . 3.0 mm? . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.863 0.363 . . . . 0.0 110.715 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 -33.98 69.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.714 179.862 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 33.8 t -72.05 -42.52 67.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.909 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.81 -34.54 69.75 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.67 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.4 t -74.99 -36.05 62.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.443 179.675 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -65.27 -37.94 88.74 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.464 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -62.99 -31.07 72.12 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.603 179.663 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -66.95 -33.28 75.24 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.514 179.637 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.87 -32.2 73.58 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.626 179.69 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.5 mttt -68.87 -38.08 79.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.737 179.787 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 9.4 m0 -70.6 -35.8 73.19 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.783 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.7 m-80 -60.87 -39.3 88.67 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.895 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.427 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 2.3 tttp -64.61 -33.61 76.33 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.813 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 7.7 m0 -69.6 -33.52 72.8 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.363 179.68 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.68 -37.29 56.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.609 179.548 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.427 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.2 pp -78.42 -23.04 46.86 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.628 179.48 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.0 t -90.01 -27.15 19.94 Favored 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.83 179.847 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 27.3 ttm-85 . . . . . 0 C--N 1.332 -0.194 0 CA-C-O 120.908 0.385 . . . . 0.0 110.868 -179.981 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.725 0.298 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.19 -37.28 74.46 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.838 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 23.1 t -75.6 -45.97 37.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.972 179.901 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.81 -32.48 71.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.775 179.782 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.35 -39.95 20.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.592 179.71 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.0 -34.27 78.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.444 179.649 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -66.28 -29.2 69.38 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.678 179.79 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.94 -33.57 73.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.62 179.787 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.02 -32.75 74.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.615 179.769 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -68.78 -37.97 79.7 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.695 179.798 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 13.7 m95 -72.55 -38.76 67.9 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.856 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -61.52 -40.83 96.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.904 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.445 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -70.06 -32.2 70.19 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.93 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 13.0 m0 -70.16 -32.07 69.86 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.38 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -35.6 49.0 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.575 179.604 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.445 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.4 pp -80.25 -23.05 41.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.606 179.583 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 4.6 t -93.11 -27.29 17.03 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.837 179.824 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.0 ttp180 . . . . . 0 C--N 1.331 -0.208 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.902 -179.962 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . 0.407 ' CD2' ' N ' ' A' ' 3' ' ' LEU . 2.5 mm? . . . . . 0 C--O 1.23 0.039 0 CA-C-O 120.828 0.347 . . . . 0.0 110.905 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.8 m-20 -59.44 -33.03 70.77 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.836 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 26.9 t -78.97 -42.05 23.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.03 179.892 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.47 -29.67 64.42 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.829 179.749 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -42.29 19.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.621 179.702 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -65.62 -41.23 92.94 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.413 179.685 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -66.51 -27.62 67.91 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.037 -0.528 . . . . 0.0 110.566 179.563 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -36.68 71.7 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.597 179.695 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.04 -33.36 75.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.628 179.756 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -69.47 -39.3 77.77 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.654 179.743 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.9 m95 -71.06 -34.89 71.64 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.061 -0.518 . . . . 0.0 110.799 179.837 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -55.66 -49.61 72.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.905 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.454 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 5.1 mmtt -65.1 -30.71 71.67 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.788 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -35.93 75.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.407 179.669 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.1 -38.71 63.77 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.613 179.557 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.454 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.3 pp -76.82 -23.38 52.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.092 -0.503 . . . . 0.0 110.618 179.635 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 35.3 t -88.49 -28.05 21.07 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.901 179.825 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.331 -0.196 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.925 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 C--O 1.232 0.169 0 CA-C-O 120.766 0.317 . . . . 0.0 110.826 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -58.13 -32.99 68.68 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.645 179.864 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -69.0 -44.95 80.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.944 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.24 -32.44 69.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.787 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -78.29 -36.35 46.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.556 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -65.88 -37.78 87.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.421 179.63 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -64.2 -30.07 71.15 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.571 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.2 mtt180 -69.0 -39.34 79.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.54 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -34.46 78.05 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -68.65 -31.9 71.36 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.579 179.699 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -82.57 -43.15 17.42 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.656 179.881 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -58.31 -49.87 75.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.577 179.756 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.86 -34.75 71.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.543 179.525 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -64.94 -35.12 80.13 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.665 179.755 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . 0.414 ' HA ' ' CG ' ' A' ' 20' ' ' ARG . . . -69.6 -29.12 66.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.099 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -79.62 -36.57 37.74 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.967 179.513 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.3 m -79.52 -28.36 41.36 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.639 -0.71 . . . . 0.0 111.107 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . 0.414 ' CG ' ' HA ' ' A' ' 17' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.196 0 CA-C-O 120.948 0.404 . . . . 0.0 110.936 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tt . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.832 0.349 . . . . 0.0 110.886 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -57.5 -39.19 75.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.783 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.415 HG11 ' CE1' ' A' ' 9' ' ' PHE . 36.3 t -79.28 -43.42 23.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.854 179.832 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.28 -31.34 71.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.689 179.664 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.9 t -82.97 -39.93 20.72 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.588 179.747 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.22 -38.67 88.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.423 179.629 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.415 ' CE1' HG11 ' A' ' 5' ' ' VAL . 4.7 m-85 -66.14 -28.04 68.49 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.681 179.637 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -71.21 -37.02 72.09 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.848 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 3.8 mtmt -67.95 -32.01 72.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.636 179.846 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.9 mttp -69.94 -33.67 72.43 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.732 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.1 m95 -70.8 -37.27 73.27 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.793 179.858 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 28.6 m-20 -59.28 -55.84 29.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.645 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -60.64 -31.87 71.05 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.705 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -66.82 -37.89 85.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.651 179.848 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.59 -33.95 77.11 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.909 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.09 -42.48 62.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.0 179.396 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 t -70.02 -29.06 66.02 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.864 179.681 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.222 0 CA-C-O 120.96 0.409 . . . . 0.0 110.854 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.2 tt . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.837 0.351 . . . . 0.0 110.856 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.24 -40.22 77.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.733 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.9 t -74.15 -46.86 43.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.955 179.804 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.0 -36.24 78.95 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.662 179.764 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -77.89 -35.51 50.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.506 179.617 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -68.38 -41.29 80.77 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.375 179.616 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -66.2 -29.62 69.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.625 179.728 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.13 -32.33 68.84 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.585 179.76 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -35.52 78.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.526 179.693 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -64.95 -35.94 82.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.5 179.611 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -65.62 -41.85 92.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.811 179.794 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -59.25 -40.23 85.32 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.762 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.3 tttt -61.39 -32.28 72.2 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.757 179.799 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -65.82 -38.97 90.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.781 179.883 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.38 -33.32 75.59 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.963 179.774 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -70.4 -44.98 66.86 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.023 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.37 -28.99 69.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.753 179.655 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 mtm-85 . . . . . 0 C--N 1.33 -0.255 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.907 179.952 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.796 0.331 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -68.24 -33.72 74.91 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.516 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . 0.441 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 26.4 t -80.21 -36.56 16.64 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.737 179.763 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.74 -32.45 71.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.603 179.642 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -79.88 -39.97 29.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.643 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -64.41 -38.92 92.72 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.409 179.677 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.6 m-85 -63.72 -30.26 71.38 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.673 179.619 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -68.02 -38.72 82.92 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.642 179.663 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.34 -36.95 80.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.613 179.776 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 mttm -71.09 -29.47 65.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.022 -0.535 . . . . 0.0 110.733 179.767 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -77.37 -35.3 54.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.841 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -60.41 -53.55 56.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.784 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 12.2 mttm -60.99 -32.84 72.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.692 179.737 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.5 m0 -66.16 -34.04 77.13 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.643 179.748 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.67 -33.22 73.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.825 179.745 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.61 -43.93 53.08 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.115 179.488 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 58.8 m -82.19 -9.55 59.47 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.808 -0.633 . . . . 0.0 111.185 179.746 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.5 ttm180 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.976 0.417 . . . . 0.0 111.101 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.767 0.318 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -65.59 -33.67 76.46 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.712 179.836 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.2 t -81.92 -47.02 19.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.898 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.9 -29.61 70.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.764 179.588 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.1 t -83.3 -37.78 22.99 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.594 179.662 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -68.34 -38.8 81.85 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.388 179.657 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -68.01 -28.19 67.2 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.659 179.77 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.6 ttm180 -73.41 -36.17 65.95 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.624 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.1 mttm -70.19 -29.98 66.97 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.667 179.751 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.6 mmtt -73.5 -30.47 63.15 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.84 179.877 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -36.58 28.08 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -60.09 -39.71 87.09 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.847 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.425 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 23.3 mmtt -61.98 -30.56 71.01 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.932 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 5.8 m0 -67.48 -34.28 76.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.402 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.27 -39.58 59.6 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.575 179.559 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.425 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.4 pp -76.96 -22.59 52.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.621 179.537 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 68.3 m -89.04 -27.31 20.92 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.802 179.844 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 18.9 mtp85 . . . . . 0 C--N 1.331 -0.229 0 CA-C-O 120.925 0.393 . . . . 0.0 110.928 -179.998 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.1 tt . . . . . 0 C--O 1.232 0.149 0 CA-C-O 120.779 0.324 . . . . 0.0 110.84 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -56.61 -34.27 67.06 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.778 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.4 t -79.0 -48.03 22.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.765 179.708 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.9 -31.32 69.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.67 179.505 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 29.0 t -79.34 -38.95 33.92 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.625 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -65.74 -41.9 91.64 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.435 179.583 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -63.69 -29.59 70.8 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.519 179.517 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 17.5 ttm180 -67.59 -34.06 76.26 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.642 179.646 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.19 -40.5 82.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.524 179.765 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.8 mttt -68.04 -33.7 75.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.62 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 12.8 t90 -72.6 -30.37 64.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.841 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.0 m-20 -56.52 -34.15 66.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.301 -0.408 . . . . 0.0 110.971 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.445 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 24.1 mttt -72.39 -30.58 64.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.797 179.883 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -69.28 -36.15 76.77 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.276 179.683 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.75 -38.86 64.6 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.647 179.549 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.445 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.3 pp -76.79 -23.13 52.89 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.559 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 71.0 m -86.82 -28.3 23.0 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.758 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 26.6 mtt-85 . . . . . 0 C--N 1.329 -0.298 0 CA-C-O 120.932 0.396 . . . . 0.0 110.822 -179.996 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.5 mm? . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.777 0.322 . . . . 0.0 110.915 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.76 -33.48 64.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.731 179.801 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 34.0 t -74.59 -41.83 48.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.883 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.54 -31.51 71.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.636 179.548 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 32.1 t -80.89 -38.89 27.25 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.523 179.651 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -64.98 -37.59 88.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.466 179.636 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -64.55 -30.2 71.22 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.578 179.701 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.9 ttm180 -69.92 -38.1 76.13 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.578 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.89 -30.52 71.13 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.659 179.698 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.1 mmmt -69.13 -33.72 73.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.826 179.869 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.5 m95 -72.47 -40.78 66.71 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.774 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 74.8 m-20 -58.3 -52.93 63.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.693 179.794 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 11.9 mttt -60.86 -34.24 74.3 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 179.693 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -63.94 -39.88 95.17 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.67 179.902 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.36 -33.93 76.61 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.041 179.846 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -72.49 -45.12 60.93 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.066 -0.516 . . . . 0.0 110.151 179.511 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 36.4 t -73.42 -24.99 60.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.946 179.791 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.332 -0.171 0 CA-C-O 120.953 0.406 . . . . 0.0 110.918 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.1 tt . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.768 0.318 . . . . 0.0 110.802 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -57.93 -34.59 70.04 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.681 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.8 t -79.93 -48.5 20.4 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.932 179.769 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.15 -31.28 72.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.579 179.602 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.6 m -79.44 -35.19 40.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.454 179.521 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -68.46 -41.42 80.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.395 179.63 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.01 -30.06 70.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.667 179.687 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.6 mtt-85 -72.51 -37.96 68.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.469 179.657 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mttt -67.36 -31.71 72.15 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.406 179.508 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -69.99 -42.35 73.21 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.49 179.62 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.67 -36.36 65.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.643 179.785 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -60.81 -43.37 98.29 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.653 179.814 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.435 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.41 -36.03 72.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.765 179.77 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -62.14 -42.71 99.52 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.764 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.1 -33.3 73.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.956 179.807 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.435 ' HG ' ' HA ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER -68.68 -45.2 72.3 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.095 0.474 . . . . 0.0 110.049 179.525 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m -62.07 -30.18 70.81 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.654 -0.703 . . . . 0.0 110.691 179.696 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 . . . . . 0 C--N 1.33 -0.263 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.854 179.964 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--O 1.232 0.177 0 CA-C-O 120.812 0.339 . . . . 0.0 110.802 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 39.1 m-20 -58.21 -33.27 69.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.97 0.414 . . . . 0.0 110.796 179.853 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -79.3 -47.93 21.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.781 179.805 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.34 -32.12 73.45 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.639 179.666 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.0 m -82.28 -37.64 25.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.468 179.726 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -68.39 -39.46 81.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.392 179.593 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.69 -27.88 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.638 179.696 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm180 -73.54 -36.95 65.74 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.617 179.803 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt -70.27 -31.89 69.46 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.548 179.687 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -71.95 -30.56 65.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.708 179.697 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.12 -35.7 66.6 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.829 179.852 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -62.72 -36.45 83.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.87 179.909 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . 0.428 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 12.1 mttp -67.57 -32.3 72.96 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.82 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 8.9 m0 -67.61 -33.09 74.3 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.513 179.771 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.03 -31.99 50.74 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.758 179.686 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.428 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.2 pp -86.14 -12.31 50.28 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.721 179.521 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 42.2 t -104.0 -26.36 12.65 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.48 -0.327 . . . . 0.0 111.121 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 46.0 ptt85 . . . . . 0 C--N 1.333 -0.147 0 CA-C-O 120.964 0.411 . . . . 0.0 110.863 -179.98 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.796 0.331 . . . . 0.0 110.908 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -59.05 -40.74 86.01 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.793 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.3 t -74.45 -46.01 44.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.69 -31.86 68.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.738 179.707 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -41.19 25.91 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.457 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.07 -44.89 91.03 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.243 179.528 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -62.15 -32.23 72.82 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.443 179.536 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.95 -39.5 87.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.501 179.592 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.28 -31.29 71.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.455 179.525 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.614 179.765 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -79.99 -34.86 38.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.786 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -56.32 -46.46 79.87 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.92 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.38 -35.57 70.16 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.943 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 17.4 m0 -64.17 -38.21 90.25 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.822 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -31.7 72.93 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.937 179.841 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.72 -44.72 61.35 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.023 179.537 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.58 -28.31 65.86 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.789 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.331 -0.227 0 CA-C-O 120.975 0.417 . . . . 0.0 110.847 179.871 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.827 0.346 . . . . 0.0 111.089 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.1 mtp85 -123.52 29.73 6.51 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.893 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.9 tt -90.58 -46.58 8.21 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.761 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -57.41 -39.36 75.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.696 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 32.7 t -79.99 -44.92 22.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.784 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.19 -31.52 70.21 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.719 179.606 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 45.1 p -80.18 -39.35 29.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.681 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 45.6 tt0 -64.83 -35.55 81.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.537 179.775 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.18 -29.37 69.64 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.645 179.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -33.74 72.93 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.568 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -38.03 75.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.67 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 69.1 mttm -71.39 -30.94 66.71 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.658 179.825 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -78.88 -32.41 45.88 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.801 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -38.01 68.21 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.99 -179.889 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.442 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 3.1 mtmt -63.35 -30.32 71.47 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.888 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -71.27 -34.12 70.4 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.357 179.659 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.5 -36.66 60.54 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.652 179.562 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.442 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.5 pp -78.0 -23.52 48.3 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.737 179.568 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 3.5 m -89.2 -28.24 20.11 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.804 179.735 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -83.61 111.02 18.73 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.365 -0.379 . . . . 0.0 110.911 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.382 -0.372 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 120.784 0.326 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.01 -28.71 12.93 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.916 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -60.0 -47.09 87.27 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.879 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -59.16 -29.96 67.82 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.79 179.841 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.6 t -78.3 -45.48 26.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.01 -30.72 64.43 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.862 179.765 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.65 -38.71 33.1 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.603 179.695 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -63.83 -36.44 83.93 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.433 179.655 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -63.28 -30.01 71.23 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.59 179.648 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.72 -36.78 73.37 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.558 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -67.6 -32.36 73.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.657 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp -71.32 -30.72 66.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.756 179.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.12 -40.5 30.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.775 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -59.6 -43.2 93.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.731 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 17.3 mmtm -59.86 -34.43 73.12 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.712 179.745 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 11.6 m0 -64.68 -38.6 91.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.696 179.874 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.31 -33.08 75.0 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.831 179.816 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -71.47 -45.79 61.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.058 179.572 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.9 m -69.75 -28.01 65.42 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.683 -0.69 . . . . 0.0 110.842 179.76 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -70.27 -34.69 73.1 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 120.979 0.418 . . . . 0.0 110.89 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.289 -0.414 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.348 0 CA-C-O 120.834 0.35 . . . . 0.0 110.941 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -128.99 30.71 5.02 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.917 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.404 ' CD2' ' N ' ' A' ' 3' ' ' LEU . 3.2 mm? -84.44 -52.26 6.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.92 179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -59.02 -31.02 68.45 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.756 179.88 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.3 t -76.13 -43.01 38.13 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.093 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.89 -34.33 71.52 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.794 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 57.7 m -78.98 -36.73 40.9 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.57 179.678 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -66.99 -39.42 87.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.428 179.72 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -65.76 -29.97 70.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.738 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.2 tmm_? -72.55 -36.78 68.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.621 179.765 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.43 69.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.742 179.763 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -75.12 -29.13 60.46 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.832 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 17.4 m95 -93.46 -31.38 14.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.9 -179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 40.3 t-20 -58.32 -48.38 80.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.89 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -58.25 -30.96 66.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.847 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -67.49 -39.15 85.2 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.683 179.926 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.85 -33.44 76.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.91 179.84 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -70.85 -43.87 67.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.15 -0.477 . . . . 0.0 109.895 179.433 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -27.85 69.2 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.804 179.606 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.29 131.57 50.43 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.299 -0.409 . . . . 0.0 110.972 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.369 0 CA-C-N 116.33 -0.396 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.305 0 CA-C-O 120.79 0.329 . . . . 0.0 111.092 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.65 -30.87 7.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.902 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -75.85 -36.09 59.72 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.877 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -67.86 -34.3 76.42 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.44 179.692 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.412 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 39.0 t -81.41 -34.58 13.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.527 179.633 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.72 -32.75 72.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.483 179.473 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.5 m -80.57 -41.61 23.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.493 179.672 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -64.57 -39.29 93.47 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.317 179.53 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.412 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.1 m-85 -63.04 -31.78 73.0 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.429 179.542 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 -67.74 -39.89 84.21 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.392 179.684 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.5 -37.66 85.56 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.389 179.613 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.2 mmtm -67.33 -35.88 80.3 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.461 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -68.34 -37.56 80.63 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.726 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -60.65 -53.08 61.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.435 179.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -33.41 73.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.09 -0.504 . . . . 0.0 110.71 179.721 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -65.51 -37.35 86.5 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.71 179.872 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -33.29 75.58 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.872 179.837 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -73.33 -44.9 58.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.131 179.625 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.0 m -75.88 -24.19 55.66 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.907 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.67 88.46 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.918 0.39 . . . . 0.0 110.894 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.338 -0.392 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.856 0.36 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -95.34 -23.43 17.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.045 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.22 -39.4 66.69 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.861 0.362 . . . . 0.0 111.097 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 81.7 m-20 -58.89 -40.94 85.96 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 24.4 t -77.61 -43.88 29.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.886 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.15 -31.85 67.62 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.771 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.15 -39.15 34.25 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.567 179.62 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -63.7 -40.29 96.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.327 179.488 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -60.78 -31.66 71.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.469 179.604 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 mtt-85 -63.8 -36.97 85.66 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.334 179.554 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 -27.45 69.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.569 179.581 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.59 -36.85 60.23 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.799 179.84 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 15.3 m95 -81.78 -30.9 32.12 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.89 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.0 m-20 -51.49 -62.48 1.6 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.088 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.2 mmtt -57.77 -35.2 70.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 179.906 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -64.46 -39.92 94.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.697 179.843 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.37 -32.99 74.56 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.873 179.864 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -70.83 -45.9 63.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.088 179.483 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.8 -28.68 68.57 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.742 179.715 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.58 135.76 57.42 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.31 -0.404 . . . . 0.0 110.938 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.366 -0.379 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.884 0.374 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.29 -33.7 12.46 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.833 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 5.7 tt -67.13 -39.21 86.59 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.268 -0.423 . . . . 0.0 110.914 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.5 -41.14 80.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.892 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -74.56 -46.21 43.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.924 179.772 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.62 -32.3 71.45 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.645 179.605 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 t -79.67 -38.4 33.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.525 179.588 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.61 -39.34 93.55 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.427 179.547 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.94 -31.44 72.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.046 -0.525 . . . . 0.0 110.686 179.639 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -73.08 -34.31 66.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.479 179.685 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -71.54 -32.14 67.8 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.604 179.638 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mmtp -73.83 -30.93 62.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.741 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -80.55 -36.01 33.63 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.846 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 57.8 m-20 -60.32 -45.45 93.38 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.73 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.6 tptm -59.4 -33.52 71.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.851 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -65.0 -37.55 88.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.822 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.03 -32.72 74.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.95 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -73.88 -44.03 56.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.107 179.526 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 29.0 m -75.57 -26.5 57.97 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.856 179.78 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.2 ttm180 -89.55 54.02 2.78 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.067 0.46 . . . . 0.0 110.885 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.271 -0.422 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.341 0 CA-C-O 120.769 0.318 . . . . 0.0 111.076 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -103.63 30.92 4.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.911 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -69.93 -48.99 56.31 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.29 -0.413 . . . . 0.0 110.887 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -57.8 -36.66 72.52 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.758 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 28.0 t -76.88 -45.52 31.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.844 179.776 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.91 -30.14 71.11 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.682 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 37.0 p -83.97 -38.11 21.4 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.548 179.72 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -66.88 -34.89 78.78 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.471 179.627 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -68.34 -26.6 65.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.676 179.736 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.3 ttm-85 -73.45 -34.54 65.45 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.726 179.863 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -71.71 -34.1 69.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.709 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -74.83 -30.72 61.47 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.747 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.6 t-105 -86.61 -32.95 20.34 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.874 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -60.33 -41.25 93.16 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.798 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.0 mttt -58.72 -32.54 69.3 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.785 179.856 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -39.77 92.68 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.768 179.849 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.11 -33.2 75.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.979 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.33 -44.34 62.81 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.061 0.457 . . . . 0.0 110.119 179.567 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 25.5 t -71.11 -28.19 64.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.883 179.749 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.6 ttm180 -68.61 147.39 51.98 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 120.913 0.387 . . . . 0.0 110.843 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.385 0 CA-C-N 116.329 -0.396 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.348 0 CA-C-O 120.827 0.346 . . . . 0.0 111.063 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -98.62 29.56 3.65 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.93 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.407 ' CD2' ' N ' ' A' ' 3' ' ' LEU . 3.0 mm? -115.81 -50.67 2.68 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.715 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 -33.98 69.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.714 179.862 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 33.8 t -72.05 -42.52 67.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.909 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.81 -34.54 69.75 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.67 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.4 t -74.99 -36.05 62.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.443 179.675 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -65.27 -37.94 88.74 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.464 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -62.99 -31.07 72.12 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.603 179.663 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -66.95 -33.28 75.24 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.514 179.637 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.87 -32.2 73.58 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.626 179.69 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.5 mttt -68.87 -38.08 79.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.737 179.787 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 9.4 m0 -70.6 -35.8 73.19 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.783 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.7 m-80 -60.87 -39.3 88.67 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.895 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.427 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 2.3 tttp -64.61 -33.61 76.33 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.813 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 7.7 m0 -69.6 -33.52 72.8 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.363 179.68 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.68 -37.29 56.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.609 179.548 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.427 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.2 pp -78.42 -23.04 46.86 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.628 179.48 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.0 t -90.01 -27.15 19.94 Favored 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.83 179.847 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 27.3 ttm-85 -86.73 91.99 8.8 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.908 0.385 . . . . 0.0 110.868 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.361 0 CA-C-N 116.377 -0.374 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.365 0 CA-C-O 120.762 0.315 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -28.9 9.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.991 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -58.59 -45.63 88.69 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.92 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.19 -37.28 74.46 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.838 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 23.1 t -75.6 -45.97 37.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.972 179.901 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.81 -32.48 71.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.775 179.782 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.35 -39.95 20.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.592 179.71 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.0 -34.27 78.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.444 179.649 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -66.28 -29.2 69.38 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.678 179.79 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.94 -33.57 73.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.62 179.787 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.02 -32.75 74.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.615 179.769 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -68.78 -37.97 79.7 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.695 179.798 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 13.7 m95 -72.55 -38.76 67.9 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.856 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -61.52 -40.83 96.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.904 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.445 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -70.06 -32.2 70.19 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.93 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 13.0 m0 -70.16 -32.07 69.86 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.38 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -35.6 49.0 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.575 179.604 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.445 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.4 pp -80.25 -23.05 41.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.606 179.583 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 4.6 t -93.11 -27.29 17.03 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.837 179.824 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.0 ttp180 -79.66 -33.33 41.34 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.376 0 CA-C-N 116.349 -0.387 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.362 0 CA-C-O 120.807 0.337 . . . . 0.0 111.069 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -133.51 34.64 3.46 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.407 ' CD2' ' N ' ' A' ' 3' ' ' LEU . 2.5 mm? -87.03 -48.0 8.47 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.905 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.8 m-20 -59.44 -33.03 70.77 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.836 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 26.9 t -78.97 -42.05 23.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.03 179.892 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.47 -29.67 64.42 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.829 179.749 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -42.29 19.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.621 179.702 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -65.62 -41.23 92.94 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.413 179.685 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -66.51 -27.62 67.91 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.037 -0.528 . . . . 0.0 110.566 179.563 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -36.68 71.7 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.597 179.695 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.04 -33.36 75.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.628 179.756 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -69.47 -39.3 77.77 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.654 179.743 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.9 m95 -71.06 -34.89 71.64 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.061 -0.518 . . . . 0.0 110.799 179.837 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -55.66 -49.61 72.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.905 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.454 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 5.1 mmtt -65.1 -30.71 71.67 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.788 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -35.93 75.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.407 179.669 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.1 -38.71 63.77 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.613 179.557 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.454 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.3 pp -76.82 -23.38 52.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.092 -0.503 . . . . 0.0 110.618 179.635 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 35.3 t -88.49 -28.05 21.07 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.901 179.825 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.57 -45.95 34.74 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.925 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.32 -0.4 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 120.841 0.353 . . . . 0.0 111.01 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 -147.45 30.89 0.91 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.899 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -85.83 -48.31 8.89 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.826 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -58.13 -32.99 68.68 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.645 179.864 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -69.0 -44.95 80.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.944 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.24 -32.44 69.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.787 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -78.29 -36.35 46.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.556 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -65.88 -37.78 87.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.421 179.63 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -64.2 -30.07 71.15 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.571 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.2 mtt180 -69.0 -39.34 79.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.54 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -34.46 78.05 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -68.65 -31.9 71.36 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.579 179.699 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -82.57 -43.15 17.42 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.656 179.881 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -58.31 -49.87 75.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.577 179.756 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.86 -34.75 71.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.543 179.525 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -64.94 -35.12 80.13 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.665 179.755 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . 0.414 ' HA ' ' CG ' ' A' ' 20' ' ' ARG . . . -69.6 -29.12 66.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.099 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -79.62 -36.57 37.74 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.967 179.513 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.3 m -79.52 -28.36 41.36 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.639 -0.71 . . . . 0.0 111.107 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.414 ' CG ' ' HA ' ' A' ' 17' ' ' ALA . 0.0 OUTLIER -78.93 138.48 38.11 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-O 120.948 0.404 . . . . 0.0 110.936 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.335 -0.393 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.353 0 CA-C-O 120.816 0.341 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 50.04 32.39 5.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.232 179.874 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tt -79.25 -48.18 14.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.886 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -57.5 -39.19 75.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.783 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.415 HG11 ' CE1' ' A' ' 9' ' ' PHE . 36.3 t -79.28 -43.42 23.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.854 179.832 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.28 -31.34 71.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.689 179.664 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.9 t -82.97 -39.93 20.72 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.588 179.747 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.22 -38.67 88.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.423 179.629 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.415 ' CE1' HG11 ' A' ' 5' ' ' VAL . 4.7 m-85 -66.14 -28.04 68.49 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.681 179.637 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -71.21 -37.02 72.09 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.848 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 3.8 mtmt -67.95 -32.01 72.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.636 179.846 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.9 mttp -69.94 -33.67 72.43 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.732 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.1 m95 -70.8 -37.27 73.27 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.793 179.858 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 28.6 m-20 -59.28 -55.84 29.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.645 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -60.64 -31.87 71.05 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.705 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -66.82 -37.89 85.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.651 179.848 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.59 -33.95 77.11 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.909 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.09 -42.48 62.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.0 179.396 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 t -70.02 -29.06 66.02 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.864 179.681 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.41 124.93 23.04 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.96 0.409 . . . . 0.0 110.854 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.367 0 CA-C-N 116.313 -0.403 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.319 0 CA-C-O 120.775 0.321 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.9 mmm180 -67.05 -32.11 73.07 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.2 tt -60.08 -42.85 95.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.856 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.24 -40.22 77.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.733 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.9 t -74.15 -46.86 43.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.955 179.804 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.0 -36.24 78.95 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.662 179.764 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -77.89 -35.51 50.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.506 179.617 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -68.38 -41.29 80.77 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.375 179.616 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -66.2 -29.62 69.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.625 179.728 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.13 -32.33 68.84 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.585 179.76 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -35.52 78.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.526 179.693 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -64.95 -35.94 82.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.5 179.611 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -65.62 -41.85 92.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.811 179.794 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -59.25 -40.23 85.32 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.762 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 10.3 tttt -61.39 -32.28 72.2 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.757 179.799 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -65.82 -38.97 90.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.781 179.883 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.38 -33.32 75.59 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.963 179.774 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -70.4 -44.98 66.86 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.023 179.495 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.37 -28.99 69.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.753 179.655 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 mtm-85 -59.1 147.67 34.08 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.907 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.368 0 CA-C-N 116.318 -0.401 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.753 0.311 . . . . 0.0 111.105 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.94 -30.33 7.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.989 -179.883 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -59.02 -34.7 72.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.946 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -68.24 -33.72 74.91 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.516 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.441 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 26.4 t -80.21 -36.56 16.64 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.737 179.763 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.74 -32.45 71.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.603 179.642 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -79.88 -39.97 29.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.643 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -64.41 -38.92 92.72 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.409 179.677 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.6 m-85 -63.72 -30.26 71.38 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.673 179.619 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -68.02 -38.72 82.92 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.642 179.663 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.34 -36.95 80.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.613 179.776 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 mttm -71.09 -29.47 65.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.022 -0.535 . . . . 0.0 110.733 179.767 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -77.37 -35.3 54.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.841 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -60.41 -53.55 56.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.784 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 12.2 mttm -60.99 -32.84 72.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.692 179.737 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.5 m0 -66.16 -34.04 77.13 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.643 179.748 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.67 -33.22 73.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.825 179.745 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -74.61 -43.93 53.08 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.115 179.488 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 58.8 m -82.19 -9.55 59.47 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.808 -0.633 . . . . 0.0 111.185 179.746 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.5 ttm180 -51.77 -63.64 1.07 Allowed 'General case' 0 C--O 1.232 0.133 0 CA-C-O 120.976 0.417 . . . . 0.0 111.101 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.296 -0.411 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 120.782 0.325 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -154.45 -46.51 0.09 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.94 -34.12 71.15 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.92 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -65.59 -33.67 76.46 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.712 179.836 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.2 t -81.92 -47.02 19.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.898 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.9 -29.61 70.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.764 179.588 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.1 t -83.3 -37.78 22.99 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.594 179.662 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -68.34 -38.8 81.85 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.388 179.657 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -68.01 -28.19 67.2 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.659 179.77 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.6 ttm180 -73.41 -36.17 65.95 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.624 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.1 mttm -70.19 -29.98 66.97 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.667 179.751 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.6 mmtt -73.5 -30.47 63.15 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.84 179.877 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -36.58 28.08 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -60.09 -39.71 87.09 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.847 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.425 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 23.3 mmtt -61.98 -30.56 71.01 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.932 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 5.8 m0 -67.48 -34.28 76.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.402 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.27 -39.58 59.6 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.575 179.559 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.425 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.4 pp -76.96 -22.59 52.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.621 179.537 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 68.3 m -89.04 -27.31 20.92 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.802 179.844 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 18.9 mtp85 -95.85 -73.83 0.58 Allowed 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 120.925 0.393 . . . . 0.0 110.928 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.355 0 CA-C-N 116.317 -0.402 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.779 0.323 . . . . 0.0 111.058 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.7 29.79 5.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.913 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.1 tt -71.55 -49.8 37.27 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.84 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -56.61 -34.27 67.06 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.778 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.4 t -79.0 -48.03 22.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.765 179.708 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.9 -31.32 69.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.67 179.505 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 29.0 t -79.34 -38.95 33.92 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.625 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -65.74 -41.9 91.64 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.435 179.583 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -63.69 -29.59 70.8 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.519 179.517 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 17.5 ttm180 -67.59 -34.06 76.26 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.642 179.646 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.19 -40.5 82.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.524 179.765 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.8 mttt -68.04 -33.7 75.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.62 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 12.8 t90 -72.6 -30.37 64.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.841 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.0 m-20 -56.52 -34.15 66.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.301 -0.408 . . . . 0.0 110.971 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.445 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 24.1 mttt -72.39 -30.58 64.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.797 179.883 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -69.28 -36.15 76.77 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.276 179.683 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.75 -38.86 64.6 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.647 179.549 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.445 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.3 pp -76.79 -23.13 52.89 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.559 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 71.0 m -86.82 -28.3 23.0 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.758 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 26.6 mtt-85 -65.81 -38.41 88.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.932 0.396 . . . . 0.0 110.822 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.361 0 CA-C-N 116.256 -0.429 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.317 0 CA-C-O 120.768 0.318 . . . . 0.0 111.089 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -117.9 62.15 0.76 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.851 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 3.5 mm? -75.79 -60.52 2.28 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.915 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.76 -33.48 64.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.731 179.801 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 34.0 t -74.59 -41.83 48.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.883 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.54 -31.51 71.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.636 179.548 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 32.1 t -80.89 -38.89 27.25 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.523 179.651 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -64.98 -37.59 88.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.466 179.636 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -64.55 -30.2 71.22 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.578 179.701 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.9 ttm180 -69.92 -38.1 76.13 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.578 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.89 -30.52 71.13 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.659 179.698 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.1 mmmt -69.13 -33.72 73.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.826 179.869 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.5 m95 -72.47 -40.78 66.71 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.774 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 74.8 m-20 -58.3 -52.93 63.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.693 179.794 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 11.9 mttt -60.86 -34.24 74.3 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 179.693 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -63.94 -39.88 95.17 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.67 179.902 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.36 -33.93 76.61 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.041 179.846 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -72.49 -45.12 60.93 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.066 -0.516 . . . . 0.0 110.151 179.511 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 36.4 t -73.42 -24.99 60.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.946 179.791 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.25 140.9 52.33 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-O 120.953 0.406 . . . . 0.0 110.918 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.35 0 CA-C-N 116.331 -0.395 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 120.878 0.37 . . . . 0.0 111.06 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -118.72 30.2 7.31 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.877 -179.917 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.1 tt -98.32 -46.95 5.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.802 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -57.93 -34.59 70.04 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.681 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.8 t -79.93 -48.5 20.4 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.932 179.769 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.15 -31.28 72.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.579 179.602 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.6 m -79.44 -35.19 40.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.454 179.521 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -68.46 -41.42 80.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.395 179.63 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.01 -30.06 70.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.667 179.687 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.6 mtt-85 -72.51 -37.96 68.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.469 179.657 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mttt -67.36 -31.71 72.15 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.406 179.508 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -69.99 -42.35 73.21 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.49 179.62 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.67 -36.36 65.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.643 179.785 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -60.81 -43.37 98.29 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.653 179.814 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.435 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.41 -36.03 72.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.765 179.77 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -62.14 -42.71 99.52 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.764 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.1 -33.3 73.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.956 179.807 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.435 ' HG ' ' HA ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER -68.68 -45.2 72.3 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.095 0.474 . . . . 0.0 110.049 179.525 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m -62.07 -30.18 70.81 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.654 -0.703 . . . . 0.0 110.691 179.696 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 -71.95 174.86 6.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.854 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.297 -0.411 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.883 0.373 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.2 mmm-85 -99.45 30.58 3.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.917 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.0 tt -70.43 -48.3 56.65 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.802 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 39.1 m-20 -58.21 -33.27 69.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.97 0.414 . . . . 0.0 110.796 179.853 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -79.3 -47.93 21.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.781 179.805 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.34 -32.12 73.45 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.639 179.666 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.0 m -82.28 -37.64 25.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.468 179.726 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -68.39 -39.46 81.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.392 179.593 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.69 -27.88 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.638 179.696 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm180 -73.54 -36.95 65.74 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.617 179.803 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt -70.27 -31.89 69.46 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.548 179.687 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -71.95 -30.56 65.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.708 179.697 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.12 -35.7 66.6 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.829 179.852 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -62.72 -36.45 83.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.87 179.909 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . 0.428 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 12.1 mttp -67.57 -32.3 72.96 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.82 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 8.9 m0 -67.61 -33.09 74.3 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.513 179.771 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.03 -31.99 50.74 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.758 179.686 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.428 ' CD2' ' HA ' ' A' ' 15' ' ' LYS . 1.2 pp -86.14 -12.31 50.28 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.721 179.521 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 42.2 t -104.0 -26.36 12.65 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.48 -0.327 . . . . 0.0 111.121 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 46.0 ptt85 -62.35 143.56 56.82 Favored 'General case' 0 C--N 1.333 -0.147 0 CA-C-O 120.964 0.411 . . . . 0.0 110.863 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.236 -0.438 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.319 0 CA-C-O 120.804 0.335 . . . . 0.0 111.089 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.56 -30.15 12.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.936 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -59.11 -37.31 76.88 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.879 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -59.05 -40.74 86.01 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.793 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.3 t -74.45 -46.01 44.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.69 -31.86 68.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.738 179.707 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -41.19 25.91 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.457 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.07 -44.89 91.03 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.243 179.528 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -62.15 -32.23 72.82 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.443 179.536 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.95 -39.5 87.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.501 179.592 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.28 -31.29 71.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.455 179.525 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.614 179.765 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -79.99 -34.86 38.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.786 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -56.32 -46.46 79.87 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.92 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.38 -35.57 70.16 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.943 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 17.4 m0 -64.17 -38.21 90.25 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.822 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -31.7 72.93 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.937 179.841 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.72 -44.72 61.35 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.023 179.537 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.58 -28.31 65.86 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.789 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.75 122.56 15.65 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.975 0.417 . . . . 0.0 110.847 179.871 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 CA-C-N 116.335 -0.393 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.836 0.35 . . . . 0.0 110.761 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -57.41 -39.36 75.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.696 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 32.7 t -79.99 -44.92 22.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.784 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.19 -31.52 70.21 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.719 179.606 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 45.1 p -80.18 -39.35 29.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.681 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 45.6 tt0 -64.83 -35.55 81.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.537 179.775 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.18 -29.37 69.64 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.645 179.769 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -33.74 72.93 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.568 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -38.03 75.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.67 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 69.1 mttm -71.39 -30.94 66.71 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.658 179.825 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -78.88 -32.41 45.88 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.801 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -38.01 68.21 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.99 -179.889 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 3.1 mtmt -63.35 -30.32 71.47 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.888 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -71.27 -34.12 70.4 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.357 179.659 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.5 -36.66 60.54 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.652 179.562 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.628 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.5 pp -78.0 -23.52 48.3 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.737 179.568 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 3.5 m -89.2 -28.24 20.11 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.804 179.735 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.365 -0.379 . . . . 0.0 110.911 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.41 HD22 ' N ' ' A' ' 3' ' ' LEU . 3.1 mm? . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.867 0.365 . . . . 0.0 110.879 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -59.16 -29.96 67.82 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.79 179.841 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.6 t -78.3 -45.48 26.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.01 -30.72 64.43 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.862 179.765 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.65 -38.71 33.1 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.603 179.695 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -63.83 -36.44 83.93 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.433 179.655 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -63.28 -30.01 71.23 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.59 179.648 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.72 -36.78 73.37 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.558 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -67.6 -32.36 73.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.657 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp -71.32 -30.72 66.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.756 179.818 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.12 -40.5 30.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.775 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -59.6 -43.2 93.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.731 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 17.3 mmtm -59.86 -34.43 73.12 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.712 179.745 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 11.6 m0 -64.68 -38.6 91.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.696 179.874 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.31 -33.08 75.0 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.831 179.816 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.401 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.47 -45.79 61.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.058 179.572 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.9 m -69.75 -28.01 65.42 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.683 -0.69 . . . . 0.0 110.842 179.76 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 . . . . . 0 C--N 1.33 -0.242 0 CA-C-O 120.979 0.418 . . . . 0.0 110.89 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.481 ' N ' HD22 ' A' ' 3' ' ' LEU . 3.2 mm? . . . . . 0 C--O 1.231 0.091 0 CA-C-O 120.874 0.369 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -59.02 -31.02 68.45 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.756 179.88 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.3 t -76.13 -43.01 38.13 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.093 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.89 -34.33 71.52 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.794 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 57.7 m -78.98 -36.73 40.9 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.57 179.678 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -66.99 -39.42 87.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.428 179.72 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -65.76 -29.97 70.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.738 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.2 tmm_? -72.55 -36.78 68.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.621 179.765 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.43 69.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.742 179.763 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -75.12 -29.13 60.46 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.832 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 17.4 m95 -93.46 -31.38 14.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.9 -179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASN . . . . . 0.594 ' OD1' HD21 ' A' ' 18' ' ' LEU . 40.3 t-20 -58.32 -48.38 80.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.89 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -58.25 -30.96 66.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.847 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -67.49 -39.15 85.2 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.683 179.926 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.85 -33.44 76.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.91 179.84 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.594 HD21 ' OD1' ' A' ' 14' ' ' ASN . 0.4 OUTLIER -70.85 -43.87 67.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.15 -0.477 . . . . 0.0 109.895 179.433 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -27.85 69.2 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.804 179.606 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 116.299 -0.409 . . . . 0.0 110.972 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.23 0.054 0 CA-C-O 120.815 0.341 . . . . 0.0 110.877 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -67.86 -34.3 76.42 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.44 179.692 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.412 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 39.0 t -81.41 -34.58 13.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.527 179.633 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.72 -32.75 72.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.483 179.473 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.5 m -80.57 -41.61 23.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.493 179.672 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -64.57 -39.29 93.47 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.317 179.53 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.412 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.1 m-85 -63.04 -31.78 73.0 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.429 179.542 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 -67.74 -39.89 84.21 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.392 179.684 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.5 -37.66 85.56 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.389 179.613 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.2 mmtm -67.33 -35.88 80.3 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.461 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -68.34 -37.56 80.63 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.726 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -60.65 -53.08 61.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.435 179.78 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.598 ' HE2' HD12 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -61.13 -33.41 73.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.09 -0.504 . . . . 0.0 110.71 179.721 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -65.51 -37.35 86.5 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.71 179.872 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -33.29 75.58 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.872 179.837 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.598 HD12 ' HE2' ' A' ' 15' ' ' LYS . 0.4 OUTLIER -73.33 -44.9 58.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.131 179.625 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.0 m -75.88 -24.19 55.66 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.907 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.255 0 CA-C-O 120.918 0.39 . . . . 0.0 110.894 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.23 0.069 0 CA-C-O 120.861 0.362 . . . . 0.0 111.097 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 81.7 m-20 -58.89 -40.94 85.96 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 24.4 t -77.61 -43.88 29.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.886 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.15 -31.85 67.62 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.771 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.15 -39.15 34.25 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.567 179.62 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -63.7 -40.29 96.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.327 179.488 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -60.78 -31.66 71.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.469 179.604 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 mtt-85 -63.8 -36.97 85.66 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.334 179.554 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 -27.45 69.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.569 179.581 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.59 -36.85 60.23 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.799 179.84 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 15.3 m95 -81.78 -30.9 32.12 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.89 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.0 m-20 -51.49 -62.48 1.6 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.088 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.406 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 72.2 mmtt -57.77 -35.2 70.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -64.46 -39.92 94.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.697 179.843 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.37 -32.99 74.56 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.873 179.864 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.464 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.83 -45.9 63.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.088 179.483 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.8 -28.68 68.57 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.742 179.715 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.222 0 CA-C-N 116.31 -0.404 . . . . 0.0 110.938 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 5.7 tt . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.795 0.331 . . . . 0.0 110.914 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.5 -41.14 80.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.892 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -74.56 -46.21 43.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.924 179.772 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.62 -32.3 71.45 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.645 179.605 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 t -79.67 -38.4 33.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.525 179.588 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.61 -39.34 93.55 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.427 179.547 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.94 -31.44 72.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.046 -0.525 . . . . 0.0 110.686 179.639 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -73.08 -34.31 66.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.479 179.685 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -71.54 -32.14 67.8 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.604 179.638 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mmtp -73.83 -30.93 62.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.741 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -80.55 -36.01 33.63 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.846 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 57.8 m-20 -60.32 -45.45 93.38 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.73 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.6 tptm -59.4 -33.52 71.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.851 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -65.0 -37.55 88.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.822 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.03 -32.72 74.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.95 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.88 -44.03 56.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.107 179.526 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 29.0 m -75.57 -26.5 57.97 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.856 179.78 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.2 ttm180 . . . . . 0 C--N 1.331 -0.207 0 CA-C-O 121.067 0.46 . . . . 0.0 110.885 179.925 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.457 -0.108 0 CA-C-O 120.807 0.337 . . . . 0.0 110.887 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -57.8 -36.66 72.52 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.758 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 28.0 t -76.88 -45.52 31.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.844 179.776 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.91 -30.14 71.11 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.682 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 37.0 p -83.97 -38.11 21.4 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.548 179.72 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -66.88 -34.89 78.78 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.471 179.627 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -68.34 -26.6 65.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.676 179.736 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.3 ttm-85 -73.45 -34.54 65.45 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.726 179.863 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -71.71 -34.1 69.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.709 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -74.83 -30.72 61.47 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.747 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.6 t-105 -86.61 -32.95 20.34 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.874 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -60.33 -41.25 93.16 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.798 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.0 mttt -58.72 -32.54 69.3 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.785 179.856 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -39.77 92.68 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.768 179.849 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.11 -33.2 75.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.979 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.434 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -72.33 -44.34 62.81 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.061 0.457 . . . . 0.0 110.119 179.567 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 25.5 t -71.11 -28.19 64.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.883 179.749 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.6 ttm180 . . . . . 0 C--N 1.33 -0.266 0 CA-C-O 120.913 0.387 . . . . 0.0 110.843 -179.943 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.559 ' N ' HD22 ' A' ' 3' ' ' LEU . 3.0 mm? . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.863 0.363 . . . . 0.0 110.715 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 -33.98 69.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.714 179.862 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 33.8 t -72.05 -42.52 67.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.909 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.81 -34.54 69.75 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.67 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.4 t -74.99 -36.05 62.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.443 179.675 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -65.27 -37.94 88.74 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.464 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -62.99 -31.07 72.12 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.603 179.663 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -66.95 -33.28 75.24 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.514 179.637 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.87 -32.2 73.58 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.626 179.69 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.5 mttt -68.87 -38.08 79.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.737 179.787 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 9.4 m0 -70.6 -35.8 73.19 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.783 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.7 m-80 -60.87 -39.3 88.67 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.895 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 2.3 tttp -64.61 -33.61 76.33 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.813 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 7.7 m0 -69.6 -33.52 72.8 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.363 179.68 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.68 -37.29 56.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.609 179.548 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.616 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.2 pp -78.42 -23.04 46.86 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.628 179.48 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.0 t -90.01 -27.15 19.94 Favored 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.83 179.847 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 27.3 ttm-85 . . . . . 0 C--N 1.332 -0.194 0 CA-C-O 120.908 0.385 . . . . 0.0 110.868 -179.981 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.725 0.298 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.19 -37.28 74.46 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.838 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 23.1 t -75.6 -45.97 37.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.972 179.901 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.81 -32.48 71.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.775 179.782 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.35 -39.95 20.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.592 179.71 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.0 -34.27 78.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.444 179.649 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -66.28 -29.2 69.38 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.678 179.79 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.94 -33.57 73.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.62 179.787 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.02 -32.75 74.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.615 179.769 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -68.78 -37.97 79.7 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.695 179.798 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 13.7 m95 -72.55 -38.76 67.9 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.856 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -61.52 -40.83 96.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.904 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -70.06 -32.2 70.19 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.93 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 13.0 m0 -70.16 -32.07 69.86 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.38 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -35.6 49.0 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.575 179.604 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.611 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.4 pp -80.25 -23.05 41.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.606 179.583 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 4.6 t -93.11 -27.29 17.03 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.837 179.824 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.0 ttp180 . . . . . 0 C--N 1.331 -0.208 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.902 -179.962 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.616 ' N ' HD22 ' A' ' 3' ' ' LEU . 2.5 mm? . . . . . 0 C--O 1.23 0.039 0 CA-C-O 120.828 0.347 . . . . 0.0 110.905 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.8 m-20 -59.44 -33.03 70.77 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.836 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 26.9 t -78.97 -42.05 23.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.03 179.892 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.47 -29.67 64.42 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.829 179.749 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -42.29 19.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.621 179.702 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -65.62 -41.23 92.94 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.413 179.685 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -66.51 -27.62 67.91 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.037 -0.528 . . . . 0.0 110.566 179.563 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -36.68 71.7 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.597 179.695 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.04 -33.36 75.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.628 179.756 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -69.47 -39.3 77.77 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.654 179.743 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.9 m95 -71.06 -34.89 71.64 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.061 -0.518 . . . . 0.0 110.799 179.837 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -55.66 -49.61 72.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.905 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 5.1 mmtt -65.1 -30.71 71.67 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.788 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -35.93 75.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.407 179.669 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.1 -38.71 63.77 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.613 179.557 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.624 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.3 pp -76.82 -23.38 52.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.092 -0.503 . . . . 0.0 110.618 179.635 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 35.3 t -88.49 -28.05 21.07 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.901 179.825 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.331 -0.196 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.925 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.616 ' N ' HD22 ' A' ' 3' ' ' LEU . 2.6 mm? . . . . . 0 C--O 1.232 0.169 0 CA-C-O 120.766 0.317 . . . . 0.0 110.826 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -58.13 -32.99 68.68 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.645 179.864 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -69.0 -44.95 80.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.944 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.24 -32.44 69.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.787 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -78.29 -36.35 46.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.556 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -65.88 -37.78 87.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.421 179.63 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -64.2 -30.07 71.15 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.571 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.2 mtt180 -69.0 -39.34 79.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.54 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -34.46 78.05 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -68.65 -31.9 71.36 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.579 179.699 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -82.57 -43.15 17.42 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.656 179.881 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -58.31 -49.87 75.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.577 179.756 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.86 -34.75 71.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.543 179.525 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -64.94 -35.12 80.13 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.665 179.755 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' ALA . . . . . 0.432 ' HA ' ' CG ' ' A' ' 20' ' ' ARG . . . -69.6 -29.12 66.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.099 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.53 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.3 OUTLIER -79.62 -36.57 37.74 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.967 179.513 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.3 m -79.52 -28.36 41.36 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.639 -0.71 . . . . 0.0 111.107 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.432 ' CG ' ' HA ' ' A' ' 17' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.196 0 CA-C-O 120.948 0.404 . . . . 0.0 110.936 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tt . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.832 0.349 . . . . 0.0 110.886 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -57.5 -39.19 75.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.783 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 36.3 t -79.28 -43.42 23.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.854 179.832 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.28 -31.34 71.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.689 179.664 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.9 t -82.97 -39.93 20.72 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.588 179.747 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.22 -38.67 88.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.423 179.629 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.14 -28.04 68.49 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.681 179.637 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -71.21 -37.02 72.09 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.848 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 3.8 mtmt -67.95 -32.01 72.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.636 179.846 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.9 mttp -69.94 -33.67 72.43 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.732 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.1 m95 -70.8 -37.27 73.27 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.793 179.858 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 28.6 m-20 -59.28 -55.84 29.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.645 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -60.64 -31.87 71.05 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.705 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -66.82 -37.89 85.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.651 179.848 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.59 -33.95 77.11 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.909 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.54 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.3 OUTLIER -73.09 -42.48 62.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.0 179.396 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 t -70.02 -29.06 66.02 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.864 179.681 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.222 0 CA-C-O 120.96 0.409 . . . . 0.0 110.854 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.2 tt . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.837 0.351 . . . . 0.0 110.856 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.24 -40.22 77.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.733 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.9 t -74.15 -46.86 43.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.955 179.804 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.0 -36.24 78.95 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.662 179.764 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -77.89 -35.51 50.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.506 179.617 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -68.38 -41.29 80.77 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.375 179.616 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -66.2 -29.62 69.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.625 179.728 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.13 -32.33 68.84 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.585 179.76 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -35.52 78.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.526 179.693 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -64.95 -35.94 82.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.5 179.611 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -65.62 -41.85 92.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.811 179.794 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -59.25 -40.23 85.32 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.762 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.402 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 10.3 tttt -61.39 -32.28 72.2 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.757 179.799 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -65.82 -38.97 90.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.781 179.883 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.38 -33.32 75.59 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.963 179.774 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.4 -44.98 66.86 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.023 179.495 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.37 -28.99 69.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.753 179.655 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 mtm-85 . . . . . 0 C--N 1.33 -0.255 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.907 179.952 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.796 0.331 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -68.24 -33.72 74.91 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.516 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' VAL . . . . . 0.441 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 26.4 t -80.21 -36.56 16.64 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.737 179.763 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.74 -32.45 71.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.603 179.642 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -79.88 -39.97 29.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.643 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -64.41 -38.92 92.72 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.409 179.677 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.6 m-85 -63.72 -30.26 71.38 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.673 179.619 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -68.02 -38.72 82.92 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.642 179.663 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.34 -36.95 80.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.613 179.776 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 mttm -71.09 -29.47 65.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.022 -0.535 . . . . 0.0 110.733 179.767 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -77.37 -35.3 54.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.841 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -60.41 -53.55 56.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.784 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 12.2 mttm -60.99 -32.84 72.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.692 179.737 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.5 m0 -66.16 -34.04 77.13 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.643 179.748 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.67 -33.22 73.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.825 179.745 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.427 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -74.61 -43.93 53.08 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.115 179.488 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 58.8 m -82.19 -9.55 59.47 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.808 -0.633 . . . . 0.0 111.185 179.746 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.5 ttm180 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.976 0.417 . . . . 0.0 111.101 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.767 0.318 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -65.59 -33.67 76.46 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.712 179.836 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.2 t -81.92 -47.02 19.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.898 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.9 -29.61 70.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.764 179.588 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.1 t -83.3 -37.78 22.99 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.594 179.662 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -68.34 -38.8 81.85 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.388 179.657 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -68.01 -28.19 67.2 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.659 179.77 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.6 ttm180 -73.41 -36.17 65.95 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.624 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.1 mttm -70.19 -29.98 66.97 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.667 179.751 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.6 mmtt -73.5 -30.47 63.15 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.84 179.877 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -36.58 28.08 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -60.09 -39.71 87.09 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.847 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.434 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 23.3 mmtt -61.98 -30.56 71.01 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.932 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 5.8 m0 -67.48 -34.28 76.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.402 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.27 -39.58 59.6 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.575 179.559 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.615 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.4 pp -76.96 -22.59 52.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.621 179.537 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 68.3 m -89.04 -27.31 20.92 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.802 179.844 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 18.9 mtp85 . . . . . 0 C--N 1.331 -0.229 0 CA-C-O 120.925 0.393 . . . . 0.0 110.928 -179.998 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.1 tt . . . . . 0 C--O 1.232 0.149 0 CA-C-O 120.779 0.324 . . . . 0.0 110.84 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -56.61 -34.27 67.06 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.778 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.4 t -79.0 -48.03 22.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.765 179.708 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.9 -31.32 69.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.67 179.505 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 29.0 t -79.34 -38.95 33.92 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.625 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -65.74 -41.9 91.64 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.435 179.583 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -63.69 -29.59 70.8 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.519 179.517 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 17.5 ttm180 -67.59 -34.06 76.26 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.642 179.646 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.19 -40.5 82.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.524 179.765 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.8 mttt -68.04 -33.7 75.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.62 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 12.8 t90 -72.6 -30.37 64.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.841 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.0 m-20 -56.52 -34.15 66.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.301 -0.408 . . . . 0.0 110.971 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 24.1 mttt -72.39 -30.58 64.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.797 179.883 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -69.28 -36.15 76.77 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.276 179.683 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.75 -38.86 64.6 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.647 179.549 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.62 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.3 pp -76.79 -23.13 52.89 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.559 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 71.0 m -86.82 -28.3 23.0 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.758 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 26.6 mtt-85 . . . . . 0 C--N 1.329 -0.298 0 CA-C-O 120.932 0.396 . . . . 0.0 110.822 -179.996 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.498 ' N ' HD22 ' A' ' 3' ' ' LEU . 3.5 mm? . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.777 0.322 . . . . 0.0 110.915 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.76 -33.48 64.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.731 179.801 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 34.0 t -74.59 -41.83 48.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.883 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.54 -31.51 71.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.636 179.548 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 32.1 t -80.89 -38.89 27.25 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.523 179.651 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -64.98 -37.59 88.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.466 179.636 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -64.55 -30.2 71.22 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.578 179.701 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.9 ttm180 -69.92 -38.1 76.13 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.578 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.89 -30.52 71.13 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.659 179.698 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.1 mmmt -69.13 -33.72 73.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.826 179.869 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.5 m95 -72.47 -40.78 66.71 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.774 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 74.8 m-20 -58.3 -52.93 63.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.693 179.794 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 11.9 mttt -60.86 -34.24 74.3 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 179.693 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -63.94 -39.88 95.17 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.67 179.902 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.36 -33.93 76.61 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.041 179.846 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.498 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.4 OUTLIER -72.49 -45.12 60.93 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.066 -0.516 . . . . 0.0 110.151 179.511 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 36.4 t -73.42 -24.99 60.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.946 179.791 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.332 -0.171 0 CA-C-O 120.953 0.406 . . . . 0.0 110.918 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.1 tt . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.768 0.318 . . . . 0.0 110.802 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -57.93 -34.59 70.04 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.681 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.8 t -79.93 -48.5 20.4 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.932 179.769 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.15 -31.28 72.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.579 179.602 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.6 m -79.44 -35.19 40.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.454 179.521 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -68.46 -41.42 80.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.395 179.63 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.01 -30.06 70.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.667 179.687 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.6 mtt-85 -72.51 -37.96 68.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.469 179.657 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mttt -67.36 -31.71 72.15 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.406 179.508 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -69.99 -42.35 73.21 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.49 179.62 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.67 -36.36 65.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.643 179.785 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -60.81 -43.37 98.29 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.653 179.814 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.443 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.41 -36.03 72.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.765 179.77 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -62.14 -42.71 99.52 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.764 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.1 -33.3 73.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.956 179.807 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.443 ' HG ' ' HA ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER -68.68 -45.2 72.3 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.095 0.474 . . . . 0.0 110.049 179.525 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m -62.07 -30.18 70.81 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.654 -0.703 . . . . 0.0 110.691 179.696 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 . . . . . 0 C--N 1.33 -0.263 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.854 179.964 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--O 1.232 0.177 0 CA-C-O 120.812 0.339 . . . . 0.0 110.802 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 39.1 m-20 -58.21 -33.27 69.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.97 0.414 . . . . 0.0 110.796 179.853 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -79.3 -47.93 21.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.781 179.805 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.34 -32.12 73.45 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.639 179.666 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.0 m -82.28 -37.64 25.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.468 179.726 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -68.39 -39.46 81.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.392 179.593 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.69 -27.88 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.638 179.696 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm180 -73.54 -36.95 65.74 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.617 179.803 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt -70.27 -31.89 69.46 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.548 179.687 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -71.95 -30.56 65.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.708 179.697 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.12 -35.7 66.6 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.829 179.852 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -62.72 -36.45 83.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.87 179.909 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 12.1 mttp -67.57 -32.3 72.96 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.82 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 8.9 m0 -67.61 -33.09 74.3 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.513 179.771 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.03 -31.99 50.74 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.758 179.686 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.599 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.2 pp -86.14 -12.31 50.28 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.721 179.521 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 42.2 t -104.0 -26.36 12.65 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.48 -0.327 . . . . 0.0 111.121 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 46.0 ptt85 . . . . . 0 C--N 1.333 -0.147 0 CA-C-O 120.964 0.411 . . . . 0.0 110.863 -179.98 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.796 0.331 . . . . 0.0 110.908 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -59.05 -40.74 86.01 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.793 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.3 t -74.45 -46.01 44.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.69 -31.86 68.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.738 179.707 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -41.19 25.91 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.457 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.07 -44.89 91.03 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.243 179.528 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -62.15 -32.23 72.82 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.443 179.536 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.95 -39.5 87.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.501 179.592 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.28 -31.29 71.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.455 179.525 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.614 179.765 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -79.99 -34.86 38.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.786 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -56.32 -46.46 79.87 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.92 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.38 -35.57 70.16 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.943 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 17.4 m0 -64.17 -38.21 90.25 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.822 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -31.7 72.93 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.937 179.841 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.72 -44.72 61.35 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.023 179.537 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.58 -28.31 65.86 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.789 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.331 -0.227 0 CA-C-O 120.975 0.417 . . . . 0.0 110.847 179.871 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.827 0.346 . . . . 0.0 111.089 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.1 mtp85 -123.52 29.73 6.51 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.893 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.9 tt -90.58 -46.58 8.21 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.761 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -57.41 -39.36 75.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.696 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 32.7 t -79.99 -44.92 22.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.784 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.19 -31.52 70.21 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.719 179.606 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 45.1 p -80.18 -39.35 29.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.681 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 45.6 tt0 -64.83 -35.55 81.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.537 179.775 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.18 -29.37 69.64 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.645 179.769 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -33.74 72.93 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.568 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -38.03 75.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.67 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 69.1 mttm -71.39 -30.94 66.71 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.658 179.825 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -78.88 -32.41 45.88 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.801 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -38.01 68.21 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.99 -179.889 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 3.1 mtmt -63.35 -30.32 71.47 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.888 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -71.27 -34.12 70.4 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.357 179.659 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.5 -36.66 60.54 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.652 179.562 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.628 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.5 pp -78.0 -23.52 48.3 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.737 179.568 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 3.5 m -89.2 -28.24 20.11 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.804 179.735 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -83.61 111.02 18.73 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.365 -0.379 . . . . 0.0 110.911 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.382 -0.372 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 120.784 0.326 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.01 -28.71 12.93 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.916 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.41 HD22 ' N ' ' A' ' 3' ' ' LEU . 3.1 mm? -60.0 -47.09 87.27 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.879 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -59.16 -29.96 67.82 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.79 179.841 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.6 t -78.3 -45.48 26.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.01 -30.72 64.43 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.862 179.765 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.65 -38.71 33.1 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.603 179.695 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -63.83 -36.44 83.93 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.433 179.655 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -63.28 -30.01 71.23 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.59 179.648 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.72 -36.78 73.37 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.558 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -67.6 -32.36 73.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.657 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp -71.32 -30.72 66.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.756 179.818 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.12 -40.5 30.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.775 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -59.6 -43.2 93.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.731 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 17.3 mmtm -59.86 -34.43 73.12 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.712 179.745 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 11.6 m0 -64.68 -38.6 91.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.696 179.874 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.31 -33.08 75.0 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.831 179.816 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.401 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.47 -45.79 61.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.058 179.572 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.9 m -69.75 -28.01 65.42 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.683 -0.69 . . . . 0.0 110.842 179.76 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -70.27 -34.69 73.1 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 120.979 0.418 . . . . 0.0 110.89 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.289 -0.414 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.521 ' HB1' HD23 ' A' ' 3' ' ' LEU . . . . . . . . 0 N--CA 1.486 1.348 0 CA-C-O 120.834 0.35 . . . . 0.0 110.941 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -128.99 30.71 5.02 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.917 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.521 HD23 ' HB1' ' A' ' 1' ' ' ALA . 3.2 mm? -84.44 -52.26 6.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.92 179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -59.02 -31.02 68.45 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.756 179.88 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.3 t -76.13 -43.01 38.13 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.093 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.89 -34.33 71.52 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.794 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 57.7 m -78.98 -36.73 40.9 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.57 179.678 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -66.99 -39.42 87.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.428 179.72 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -65.76 -29.97 70.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.738 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.2 tmm_? -72.55 -36.78 68.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.621 179.765 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.43 69.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.742 179.763 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -75.12 -29.13 60.46 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.832 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 17.4 m95 -93.46 -31.38 14.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.9 -179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASN . . . . . 0.594 ' OD1' HD21 ' A' ' 18' ' ' LEU . 40.3 t-20 -58.32 -48.38 80.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.89 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -58.25 -30.96 66.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.847 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -67.49 -39.15 85.2 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.683 179.926 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.85 -33.44 76.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.91 179.84 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.594 HD21 ' OD1' ' A' ' 14' ' ' ASN . 0.4 OUTLIER -70.85 -43.87 67.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.15 -0.477 . . . . 0.0 109.895 179.433 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -27.85 69.2 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.804 179.606 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.29 131.57 50.43 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.299 -0.409 . . . . 0.0 110.972 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.369 0 CA-C-N 116.33 -0.396 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.305 0 CA-C-O 120.79 0.329 . . . . 0.0 111.092 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.65 -30.87 7.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.902 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.581 ' H ' HD23 ' A' ' 3' ' ' LEU . 0.5 OUTLIER -75.85 -36.09 59.72 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.877 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -67.86 -34.3 76.42 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.44 179.692 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.412 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 39.0 t -81.41 -34.58 13.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.527 179.633 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.72 -32.75 72.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.483 179.473 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.5 m -80.57 -41.61 23.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.493 179.672 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -64.57 -39.29 93.47 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.317 179.53 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.412 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.1 m-85 -63.04 -31.78 73.0 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.429 179.542 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 -67.74 -39.89 84.21 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.392 179.684 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.5 -37.66 85.56 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.389 179.613 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.2 mmtm -67.33 -35.88 80.3 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.461 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -68.34 -37.56 80.63 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.726 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -60.65 -53.08 61.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.435 179.78 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.598 ' HE2' HD12 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -61.13 -33.41 73.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.09 -0.504 . . . . 0.0 110.71 179.721 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -65.51 -37.35 86.5 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.71 179.872 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -33.29 75.58 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.872 179.837 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.598 HD12 ' HE2' ' A' ' 15' ' ' LYS . 0.4 OUTLIER -73.33 -44.9 58.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.131 179.625 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.0 m -75.88 -24.19 55.66 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.907 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.67 88.46 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.918 0.39 . . . . 0.0 110.894 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.338 -0.392 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.856 0.36 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -95.34 -23.43 17.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.045 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.22 -39.4 66.69 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.861 0.362 . . . . 0.0 111.097 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 81.7 m-20 -58.89 -40.94 85.96 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 24.4 t -77.61 -43.88 29.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.886 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.15 -31.85 67.62 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.771 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.15 -39.15 34.25 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.567 179.62 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -63.7 -40.29 96.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.327 179.488 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -60.78 -31.66 71.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.469 179.604 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 mtt-85 -63.8 -36.97 85.66 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.334 179.554 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 -27.45 69.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.569 179.581 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.59 -36.85 60.23 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.799 179.84 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 15.3 m95 -81.78 -30.9 32.12 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.89 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.0 m-20 -51.49 -62.48 1.6 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.088 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.406 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 72.2 mmtt -57.77 -35.2 70.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -64.46 -39.92 94.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.697 179.843 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.37 -32.99 74.56 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.873 179.864 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.464 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.83 -45.9 63.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.088 179.483 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.8 -28.68 68.57 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.742 179.715 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.58 135.76 57.42 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.31 -0.404 . . . . 0.0 110.938 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.366 -0.379 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.884 0.374 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.403 HH11 ' HB2' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -95.29 -33.7 12.46 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.833 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 5.7 tt -67.13 -39.21 86.59 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.268 -0.423 . . . . 0.0 110.914 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.5 -41.14 80.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.892 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -74.56 -46.21 43.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.924 179.772 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.403 ' HB2' HH11 ' A' ' 2' ' ' ARG . . . -60.62 -32.3 71.45 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.645 179.605 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 t -79.67 -38.4 33.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.525 179.588 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.61 -39.34 93.55 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.427 179.547 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.94 -31.44 72.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.046 -0.525 . . . . 0.0 110.686 179.639 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -73.08 -34.31 66.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.479 179.685 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -71.54 -32.14 67.8 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.604 179.638 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mmtp -73.83 -30.93 62.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.741 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -80.55 -36.01 33.63 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.846 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 57.8 m-20 -60.32 -45.45 93.38 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.73 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.6 tptm -59.4 -33.52 71.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.851 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -65.0 -37.55 88.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.822 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.03 -32.72 74.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.95 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.436 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.88 -44.03 56.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.107 179.526 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 29.0 m -75.57 -26.5 57.97 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.856 179.78 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.2 ttm180 -89.55 54.02 2.78 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.067 0.46 . . . . 0.0 110.885 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.271 -0.422 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.341 0 CA-C-O 120.769 0.318 . . . . 0.0 111.076 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -103.63 30.92 4.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.911 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -69.93 -48.99 56.31 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.29 -0.413 . . . . 0.0 110.887 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -57.8 -36.66 72.52 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.758 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 28.0 t -76.88 -45.52 31.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.844 179.776 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.91 -30.14 71.11 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.682 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 37.0 p -83.97 -38.11 21.4 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.548 179.72 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -66.88 -34.89 78.78 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.471 179.627 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -68.34 -26.6 65.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.676 179.736 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.3 ttm-85 -73.45 -34.54 65.45 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.726 179.863 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -71.71 -34.1 69.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.709 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -74.83 -30.72 61.47 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.747 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.6 t-105 -86.61 -32.95 20.34 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.874 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -60.33 -41.25 93.16 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.798 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.0 mttt -58.72 -32.54 69.3 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.785 179.856 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -39.77 92.68 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.768 179.849 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.11 -33.2 75.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.979 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.434 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -72.33 -44.34 62.81 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.061 0.457 . . . . 0.0 110.119 179.567 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 25.5 t -71.11 -28.19 64.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.883 179.749 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.6 ttm180 -68.61 147.39 51.98 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 120.913 0.387 . . . . 0.0 110.843 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.385 0 CA-C-N 116.329 -0.396 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.348 0 CA-C-O 120.827 0.346 . . . . 0.0 111.063 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.612 ' C ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -98.62 29.56 3.65 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.93 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.612 HD22 ' C ' ' A' ' 2' ' ' ARG . 3.0 mm? -115.81 -50.67 2.68 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.715 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 -33.98 69.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.714 179.862 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 33.8 t -72.05 -42.52 67.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.909 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.81 -34.54 69.75 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.67 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.4 t -74.99 -36.05 62.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.443 179.675 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -65.27 -37.94 88.74 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.464 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -62.99 -31.07 72.12 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.603 179.663 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -66.95 -33.28 75.24 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.514 179.637 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.87 -32.2 73.58 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.626 179.69 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.5 mttt -68.87 -38.08 79.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.737 179.787 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 9.4 m0 -70.6 -35.8 73.19 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.783 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.7 m-80 -60.87 -39.3 88.67 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.895 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 2.3 tttp -64.61 -33.61 76.33 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.813 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 7.7 m0 -69.6 -33.52 72.8 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.363 179.68 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.68 -37.29 56.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.609 179.548 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.616 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.2 pp -78.42 -23.04 46.86 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.628 179.48 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.0 t -90.01 -27.15 19.94 Favored 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.83 179.847 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 27.3 ttm-85 -86.73 91.99 8.8 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.908 0.385 . . . . 0.0 110.868 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.361 0 CA-C-N 116.377 -0.374 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.365 0 CA-C-O 120.762 0.315 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -28.9 9.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.991 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -58.59 -45.63 88.69 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.92 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.19 -37.28 74.46 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.838 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 23.1 t -75.6 -45.97 37.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.972 179.901 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.81 -32.48 71.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.775 179.782 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.35 -39.95 20.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.592 179.71 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.0 -34.27 78.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.444 179.649 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -66.28 -29.2 69.38 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.678 179.79 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.94 -33.57 73.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.62 179.787 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.02 -32.75 74.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.615 179.769 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -68.78 -37.97 79.7 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.695 179.798 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 13.7 m95 -72.55 -38.76 67.9 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.856 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -61.52 -40.83 96.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.904 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -70.06 -32.2 70.19 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.93 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 13.0 m0 -70.16 -32.07 69.86 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.38 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -35.6 49.0 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.575 179.604 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.611 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.4 pp -80.25 -23.05 41.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.606 179.583 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 4.6 t -93.11 -27.29 17.03 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.837 179.824 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.0 ttp180 -79.66 -33.33 41.34 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.376 0 CA-C-N 116.349 -0.387 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.362 0 CA-C-O 120.807 0.337 . . . . 0.0 111.069 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.491 ' HE ' HG21 ' A' ' 5' ' ' VAL . 0.6 OUTLIER -133.51 34.64 3.46 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.616 ' N ' HD22 ' A' ' 3' ' ' LEU . 2.5 mm? -87.03 -48.0 8.47 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.905 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.8 m-20 -59.44 -33.03 70.77 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.836 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.491 HG21 ' HE ' ' A' ' 2' ' ' ARG . 26.9 t -78.97 -42.05 23.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.03 179.892 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.47 -29.67 64.42 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.829 179.749 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -42.29 19.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.621 179.702 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -65.62 -41.23 92.94 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.413 179.685 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -66.51 -27.62 67.91 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.037 -0.528 . . . . 0.0 110.566 179.563 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -36.68 71.7 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.597 179.695 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.04 -33.36 75.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.628 179.756 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -69.47 -39.3 77.77 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.654 179.743 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.9 m95 -71.06 -34.89 71.64 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.061 -0.518 . . . . 0.0 110.799 179.837 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -55.66 -49.61 72.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.905 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 5.1 mmtt -65.1 -30.71 71.67 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.788 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -35.93 75.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.407 179.669 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.1 -38.71 63.77 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.613 179.557 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.624 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.3 pp -76.82 -23.38 52.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.092 -0.503 . . . . 0.0 110.618 179.635 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 35.3 t -88.49 -28.05 21.07 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.901 179.825 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.57 -45.95 34.74 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.925 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.32 -0.4 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.471 ' HB1' HD23 ' A' ' 3' ' ' LEU . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 120.841 0.353 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.441 ' H ' HD22 ' A' ' 3' ' ' LEU . 2.2 mtt180 -147.45 30.89 0.91 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.899 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.616 ' N ' HD22 ' A' ' 3' ' ' LEU . 2.6 mm? -85.83 -48.31 8.89 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.826 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -58.13 -32.99 68.68 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.645 179.864 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -69.0 -44.95 80.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.944 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.24 -32.44 69.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.787 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -78.29 -36.35 46.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.556 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -65.88 -37.78 87.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.421 179.63 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -64.2 -30.07 71.15 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.571 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.2 mtt180 -69.0 -39.34 79.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.54 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -34.46 78.05 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -68.65 -31.9 71.36 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.579 179.699 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -82.57 -43.15 17.42 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.656 179.881 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -58.31 -49.87 75.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.577 179.756 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.86 -34.75 71.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.543 179.525 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -64.94 -35.12 80.13 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.665 179.755 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ALA . . . . . 0.432 ' HA ' ' CG ' ' A' ' 20' ' ' ARG . . . -69.6 -29.12 66.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.099 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.53 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.3 OUTLIER -79.62 -36.57 37.74 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.967 179.513 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.3 m -79.52 -28.36 41.36 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.639 -0.71 . . . . 0.0 111.107 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.432 ' CG ' ' HA ' ' A' ' 17' ' ' ALA . 0.0 OUTLIER -78.93 138.48 38.11 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-O 120.948 0.404 . . . . 0.0 110.936 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.335 -0.393 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.353 0 CA-C-O 120.816 0.341 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 50.04 32.39 5.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.232 179.874 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tt -79.25 -48.18 14.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.886 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -57.5 -39.19 75.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.783 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 36.3 t -79.28 -43.42 23.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.854 179.832 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.28 -31.34 71.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.689 179.664 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.9 t -82.97 -39.93 20.72 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.588 179.747 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.22 -38.67 88.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.423 179.629 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.14 -28.04 68.49 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.681 179.637 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -71.21 -37.02 72.09 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.848 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 3.8 mtmt -67.95 -32.01 72.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.636 179.846 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.9 mttp -69.94 -33.67 72.43 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.732 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.1 m95 -70.8 -37.27 73.27 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.793 179.858 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 28.6 m-20 -59.28 -55.84 29.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.645 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -60.64 -31.87 71.05 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.705 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -66.82 -37.89 85.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.651 179.848 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.59 -33.95 77.11 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.909 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.54 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.3 OUTLIER -73.09 -42.48 62.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.0 179.396 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 t -70.02 -29.06 66.02 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.864 179.681 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.41 124.93 23.04 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.96 0.409 . . . . 0.0 110.854 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.367 0 CA-C-N 116.313 -0.403 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.319 0 CA-C-O 120.775 0.321 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.9 mmm180 -67.05 -32.11 73.07 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.2 tt -60.08 -42.85 95.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.856 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.24 -40.22 77.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.733 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.9 t -74.15 -46.86 43.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.955 179.804 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.0 -36.24 78.95 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.662 179.764 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -77.89 -35.51 50.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.506 179.617 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -68.38 -41.29 80.77 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.375 179.616 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -66.2 -29.62 69.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.625 179.728 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.13 -32.33 68.84 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.585 179.76 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -35.52 78.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.526 179.693 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -64.95 -35.94 82.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.5 179.611 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -65.62 -41.85 92.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.811 179.794 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -59.25 -40.23 85.32 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.762 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.402 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 10.3 tttt -61.39 -32.28 72.2 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.757 179.799 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -65.82 -38.97 90.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.781 179.883 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.38 -33.32 75.59 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.963 179.774 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.439 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.4 -44.98 66.86 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.023 179.495 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.37 -28.99 69.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.753 179.655 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 mtm-85 -59.1 147.67 34.08 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.907 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.368 0 CA-C-N 116.318 -0.401 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.753 0.311 . . . . 0.0 111.105 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.94 -30.33 7.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.989 -179.883 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.6 ' H ' HD23 ' A' ' 3' ' ' LEU . 0.5 OUTLIER -59.02 -34.7 72.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.946 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -68.24 -33.72 74.91 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.516 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.441 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 26.4 t -80.21 -36.56 16.64 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.737 179.763 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.74 -32.45 71.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.603 179.642 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -79.88 -39.97 29.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.643 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -64.41 -38.92 92.72 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.409 179.677 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.6 m-85 -63.72 -30.26 71.38 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.673 179.619 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -68.02 -38.72 82.92 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.642 179.663 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.34 -36.95 80.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.613 179.776 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 mttm -71.09 -29.47 65.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.022 -0.535 . . . . 0.0 110.733 179.767 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -77.37 -35.3 54.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.841 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -60.41 -53.55 56.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.784 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 12.2 mttm -60.99 -32.84 72.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.692 179.737 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.5 m0 -66.16 -34.04 77.13 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.643 179.748 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.67 -33.22 73.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.825 179.745 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.427 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.5 OUTLIER -74.61 -43.93 53.08 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.115 179.488 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 58.8 m -82.19 -9.55 59.47 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.808 -0.633 . . . . 0.0 111.185 179.746 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.5 ttm180 -51.77 -63.64 1.07 Allowed 'General case' 0 C--O 1.232 0.133 0 CA-C-O 120.976 0.417 . . . . 0.0 111.101 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.296 -0.411 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 120.782 0.325 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -154.45 -46.51 0.09 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.58 ' H ' HD23 ' A' ' 3' ' ' LEU . 0.6 OUTLIER -70.94 -34.12 71.15 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.92 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -65.59 -33.67 76.46 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.712 179.836 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.2 t -81.92 -47.02 19.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.898 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.9 -29.61 70.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.764 179.588 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.1 t -83.3 -37.78 22.99 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.594 179.662 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -68.34 -38.8 81.85 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.388 179.657 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -68.01 -28.19 67.2 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.659 179.77 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.6 ttm180 -73.41 -36.17 65.95 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.624 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.1 mttm -70.19 -29.98 66.97 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.667 179.751 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.6 mmtt -73.5 -30.47 63.15 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.84 179.877 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -36.58 28.08 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -60.09 -39.71 87.09 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.847 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.434 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 23.3 mmtt -61.98 -30.56 71.01 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.932 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 5.8 m0 -67.48 -34.28 76.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.402 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.27 -39.58 59.6 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.575 179.559 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.615 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.4 pp -76.96 -22.59 52.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.621 179.537 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 68.3 m -89.04 -27.31 20.92 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.802 179.844 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 18.9 mtp85 -95.85 -73.83 0.58 Allowed 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 120.925 0.393 . . . . 0.0 110.928 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.355 0 CA-C-N 116.317 -0.402 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.779 0.323 . . . . 0.0 111.058 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.7 29.79 5.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.913 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.1 tt -71.55 -49.8 37.27 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.84 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -56.61 -34.27 67.06 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.778 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.4 t -79.0 -48.03 22.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.765 179.708 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.9 -31.32 69.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.67 179.505 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 29.0 t -79.34 -38.95 33.92 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.625 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -65.74 -41.9 91.64 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.435 179.583 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -63.69 -29.59 70.8 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.519 179.517 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 17.5 ttm180 -67.59 -34.06 76.26 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.642 179.646 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.19 -40.5 82.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.524 179.765 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.8 mttt -68.04 -33.7 75.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.62 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 12.8 t90 -72.6 -30.37 64.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.841 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.0 m-20 -56.52 -34.15 66.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.301 -0.408 . . . . 0.0 110.971 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 24.1 mttt -72.39 -30.58 64.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.797 179.883 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -69.28 -36.15 76.77 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.276 179.683 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.75 -38.86 64.6 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.647 179.549 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.62 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.3 pp -76.79 -23.13 52.89 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.559 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 71.0 m -86.82 -28.3 23.0 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.758 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 26.6 mtt-85 -65.81 -38.41 88.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.932 0.396 . . . . 0.0 110.822 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.361 0 CA-C-N 116.256 -0.429 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.53 ' HB3' ' CD2' ' A' ' 3' ' ' LEU . . . . . . . . 0 N--CA 1.485 1.317 0 CA-C-O 120.768 0.318 . . . . 0.0 111.089 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -117.9 62.15 0.76 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.851 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.53 ' CD2' ' HB3' ' A' ' 1' ' ' ALA . 3.5 mm? -75.79 -60.52 2.28 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.76 -33.48 64.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.731 179.801 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 34.0 t -74.59 -41.83 48.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.883 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.54 -31.51 71.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.636 179.548 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 32.1 t -80.89 -38.89 27.25 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.523 179.651 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -64.98 -37.59 88.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.466 179.636 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -64.55 -30.2 71.22 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.578 179.701 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.9 ttm180 -69.92 -38.1 76.13 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.578 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.89 -30.52 71.13 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.659 179.698 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.1 mmmt -69.13 -33.72 73.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.826 179.869 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.5 m95 -72.47 -40.78 66.71 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.774 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 74.8 m-20 -58.3 -52.93 63.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.693 179.794 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 11.9 mttt -60.86 -34.24 74.3 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 179.693 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -63.94 -39.88 95.17 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.67 179.902 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.36 -33.93 76.61 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.041 179.846 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.498 HD23 ' N ' ' A' ' 18' ' ' LEU . 0.4 OUTLIER -72.49 -45.12 60.93 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.066 -0.516 . . . . 0.0 110.151 179.511 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 36.4 t -73.42 -24.99 60.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.946 179.791 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.25 140.9 52.33 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-O 120.953 0.406 . . . . 0.0 110.918 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.35 0 CA-C-N 116.331 -0.395 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 120.878 0.37 . . . . 0.0 111.06 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -118.72 30.2 7.31 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.877 -179.917 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.1 tt -98.32 -46.95 5.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.802 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -57.93 -34.59 70.04 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.681 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.8 t -79.93 -48.5 20.4 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.932 179.769 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.15 -31.28 72.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.579 179.602 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.6 m -79.44 -35.19 40.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.454 179.521 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -68.46 -41.42 80.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.395 179.63 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.01 -30.06 70.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.667 179.687 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.6 mtt-85 -72.51 -37.96 68.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.469 179.657 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mttt -67.36 -31.71 72.15 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.406 179.508 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -69.99 -42.35 73.21 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.49 179.62 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.67 -36.36 65.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.643 179.785 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -60.81 -43.37 98.29 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.653 179.814 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.443 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.41 -36.03 72.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.765 179.77 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -62.14 -42.71 99.52 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.764 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.1 -33.3 73.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.956 179.807 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.443 ' HG ' ' HA ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER -68.68 -45.2 72.3 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.095 0.474 . . . . 0.0 110.049 179.525 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m -62.07 -30.18 70.81 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.654 -0.703 . . . . 0.0 110.691 179.696 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 -71.95 174.86 6.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.854 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.297 -0.411 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.883 0.373 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.2 mmm-85 -99.45 30.58 3.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.917 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.0 tt -70.43 -48.3 56.65 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.802 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 39.1 m-20 -58.21 -33.27 69.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.97 0.414 . . . . 0.0 110.796 179.853 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -79.3 -47.93 21.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.781 179.805 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.34 -32.12 73.45 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.639 179.666 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.0 m -82.28 -37.64 25.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.468 179.726 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -68.39 -39.46 81.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.392 179.593 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.69 -27.88 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.638 179.696 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm180 -73.54 -36.95 65.74 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.617 179.803 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt -70.27 -31.89 69.46 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.548 179.687 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -71.95 -30.56 65.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.708 179.697 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.12 -35.7 66.6 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.829 179.852 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -62.72 -36.45 83.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.87 179.909 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 12.1 mttp -67.57 -32.3 72.96 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.82 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 8.9 m0 -67.61 -33.09 74.3 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.513 179.771 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.03 -31.99 50.74 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.758 179.686 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.599 ' C ' HD12 ' A' ' 18' ' ' LEU . 1.2 pp -86.14 -12.31 50.28 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.721 179.521 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 42.2 t -104.0 -26.36 12.65 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.48 -0.327 . . . . 0.0 111.121 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 46.0 ptt85 -62.35 143.56 56.82 Favored 'General case' 0 C--N 1.333 -0.147 0 CA-C-O 120.964 0.411 . . . . 0.0 110.863 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.236 -0.438 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.319 0 CA-C-O 120.804 0.335 . . . . 0.0 111.089 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.56 -30.15 12.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.936 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -59.11 -37.31 76.88 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.879 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -59.05 -40.74 86.01 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.793 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.3 t -74.45 -46.01 44.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.69 -31.86 68.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.738 179.707 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -41.19 25.91 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.457 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.07 -44.89 91.03 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.243 179.528 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -62.15 -32.23 72.82 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.443 179.536 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.95 -39.5 87.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.501 179.592 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.28 -31.29 71.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.455 179.525 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.614 179.765 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -79.99 -34.86 38.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.786 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -56.32 -46.46 79.87 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.92 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.38 -35.57 70.16 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.943 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 17.4 m0 -64.17 -38.21 90.25 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.822 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -31.7 72.93 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.937 179.841 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.72 -44.72 61.35 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.023 179.537 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.58 -28.31 65.86 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.789 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.75 122.56 15.65 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.975 0.417 . . . . 0.0 110.847 179.871 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 CA-C-N 116.335 -0.393 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.9 tt . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.836 0.35 . . . . 0.0 110.761 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -57.41 -39.36 75.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.696 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 32.7 t -79.99 -44.92 22.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.784 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.19 -31.52 70.21 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.719 179.606 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 45.1 p -80.18 -39.35 29.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.681 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 45.6 tt0 -64.83 -35.55 81.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.537 179.775 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.18 -29.37 69.64 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.645 179.769 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -33.74 72.93 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.568 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -38.03 75.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.67 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 69.1 mttm -71.39 -30.94 66.71 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.658 179.825 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -78.88 -32.41 45.88 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.801 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -38.01 68.21 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.99 -179.889 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 3.1 mtmt -63.35 -30.32 71.47 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.888 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -71.27 -34.12 70.4 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.357 179.659 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.5 -36.66 60.54 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.652 179.562 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.628 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.5 pp -78.0 -23.52 48.3 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.737 179.568 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 3.5 m -89.2 -28.24 20.11 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.804 179.735 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 116.365 -0.379 . . . . 0.0 110.911 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.41 HD22 ' N ' ' A' ' 3' ' ' LEU . 3.1 mm? . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.867 0.365 . . . . 0.0 110.879 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -59.16 -29.96 67.82 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.79 179.841 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.6 t -78.3 -45.48 26.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.01 -30.72 64.43 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.862 179.765 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.65 -38.71 33.1 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.603 179.695 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -63.83 -36.44 83.93 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.433 179.655 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -63.28 -30.01 71.23 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.59 179.648 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.72 -36.78 73.37 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.558 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -67.6 -32.36 73.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.657 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp -71.32 -30.72 66.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.756 179.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.12 -40.5 30.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.775 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -59.6 -43.2 93.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.731 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 17.3 mmtm -59.86 -34.43 73.12 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.712 179.745 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 11.6 m0 -64.68 -38.6 91.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.696 179.874 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.31 -33.08 75.0 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.831 179.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.401 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.47 -45.79 61.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.058 179.572 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.9 m -69.75 -28.01 65.42 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.683 -0.69 . . . . 0.0 110.842 179.76 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 . . . . . 0 C--N 1.33 -0.242 0 CA-C-O 120.979 0.418 . . . . 0.0 110.89 179.944 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.481 HD22 ' N ' ' A' ' 3' ' ' LEU . 3.2 mm? . . . . . 0 C--O 1.231 0.091 0 CA-C-O 120.874 0.369 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -59.02 -31.02 68.45 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.756 179.88 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.3 t -76.13 -43.01 38.13 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.093 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.89 -34.33 71.52 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.794 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 57.7 m -78.98 -36.73 40.9 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.57 179.678 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -66.99 -39.42 87.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.428 179.72 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -65.76 -29.97 70.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.738 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.2 tmm_? -72.55 -36.78 68.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.621 179.765 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.43 69.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.742 179.763 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -75.12 -29.13 60.46 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.832 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 17.4 m95 -93.46 -31.38 14.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.9 -179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . 0.594 ' OD1' HD21 ' A' ' 18' ' ' LEU . 40.3 t-20 -58.32 -48.38 80.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.89 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -58.25 -30.96 66.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.847 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -67.49 -39.15 85.2 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.683 179.926 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.85 -33.44 76.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.91 179.84 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.594 HD21 ' OD1' ' A' ' 14' ' ' ASN . 0.4 OUTLIER -70.85 -43.87 67.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.15 -0.477 . . . . 0.0 109.895 179.433 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -27.85 69.2 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.804 179.606 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 116.299 -0.409 . . . . 0.0 110.972 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.23 0.054 0 CA-C-O 120.815 0.341 . . . . 0.0 110.877 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -67.86 -34.3 76.42 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.44 179.692 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.412 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 39.0 t -81.41 -34.58 13.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.527 179.633 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.72 -32.75 72.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.483 179.473 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.5 m -80.57 -41.61 23.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.493 179.672 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -64.57 -39.29 93.47 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.317 179.53 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.412 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.1 m-85 -63.04 -31.78 73.0 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.429 179.542 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 -67.74 -39.89 84.21 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.392 179.684 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.5 -37.66 85.56 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.389 179.613 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.2 mmtm -67.33 -35.88 80.3 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.461 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -68.34 -37.56 80.63 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.726 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -60.65 -53.08 61.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.435 179.78 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.598 ' HE2' HD12 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -61.13 -33.41 73.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.09 -0.504 . . . . 0.0 110.71 179.721 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -65.51 -37.35 86.5 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.71 179.872 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -33.29 75.58 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.872 179.837 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.598 HD12 ' HE2' ' A' ' 15' ' ' LYS . 0.4 OUTLIER -73.33 -44.9 58.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.131 179.625 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.0 m -75.88 -24.19 55.66 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.907 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.255 0 CA-C-O 120.918 0.39 . . . . 0.0 110.894 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--O 1.23 0.069 0 CA-C-O 120.861 0.362 . . . . 0.0 111.097 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 81.7 m-20 -58.89 -40.94 85.96 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 24.4 t -77.61 -43.88 29.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.886 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.15 -31.85 67.62 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.771 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.15 -39.15 34.25 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.567 179.62 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -63.7 -40.29 96.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.327 179.488 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -60.78 -31.66 71.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.469 179.604 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 mtt-85 -63.8 -36.97 85.66 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.334 179.554 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 -27.45 69.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.569 179.581 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.59 -36.85 60.23 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.799 179.84 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 15.3 m95 -81.78 -30.9 32.12 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.89 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.0 m-20 -51.49 -62.48 1.6 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.088 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.406 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 72.2 mmtt -57.77 -35.2 70.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -64.46 -39.92 94.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.697 179.843 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.37 -32.99 74.56 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.873 179.864 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.464 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.83 -45.9 63.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.088 179.483 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.8 -28.68 68.57 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.742 179.715 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.222 0 CA-C-N 116.31 -0.404 . . . . 0.0 110.938 179.916 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 5.7 tt . . . . . 0 C--O 1.231 0.079 0 CA-C-O 120.795 0.331 . . . . 0.0 110.914 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.5 -41.14 80.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.892 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -74.56 -46.21 43.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.924 179.772 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.62 -32.3 71.45 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.645 179.605 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 t -79.67 -38.4 33.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.525 179.588 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.61 -39.34 93.55 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.427 179.547 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.94 -31.44 72.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.046 -0.525 . . . . 0.0 110.686 179.639 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -73.08 -34.31 66.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.479 179.685 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -71.54 -32.14 67.8 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.604 179.638 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mmtp -73.83 -30.93 62.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.741 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -80.55 -36.01 33.63 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.846 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 57.8 m-20 -60.32 -45.45 93.38 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.73 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.6 tptm -59.4 -33.52 71.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.851 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -65.0 -37.55 88.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.822 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.03 -32.72 74.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.95 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.436 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.88 -44.03 56.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.107 179.526 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 29.0 m -75.57 -26.5 57.97 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.856 179.78 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.2 ttm180 . . . . . 0 C--N 1.331 -0.207 0 CA-C-O 121.067 0.46 . . . . 0.0 110.885 179.925 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.457 -0.108 0 CA-C-O 120.807 0.337 . . . . 0.0 110.887 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -57.8 -36.66 72.52 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.758 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 28.0 t -76.88 -45.52 31.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.844 179.776 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.91 -30.14 71.11 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.682 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 37.0 p -83.97 -38.11 21.4 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.548 179.72 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -66.88 -34.89 78.78 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.471 179.627 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -68.34 -26.6 65.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.676 179.736 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.3 ttm-85 -73.45 -34.54 65.45 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.726 179.863 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -71.71 -34.1 69.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.709 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -74.83 -30.72 61.47 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.747 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.6 t-105 -86.61 -32.95 20.34 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.874 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -60.33 -41.25 93.16 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.798 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.0 mttt -58.72 -32.54 69.3 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.785 179.856 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -39.77 92.68 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.768 179.849 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.11 -33.2 75.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.979 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.434 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -72.33 -44.34 62.81 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.061 0.457 . . . . 0.0 110.119 179.567 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 25.5 t -71.11 -28.19 64.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.883 179.749 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.6 ttm180 . . . . . 0 C--N 1.33 -0.266 0 CA-C-O 120.913 0.387 . . . . 0.0 110.843 -179.943 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.559 HD22 ' N ' ' A' ' 3' ' ' LEU . 3.0 mm? . . . . . 0 C--O 1.231 0.09 0 CA-C-O 120.863 0.363 . . . . 0.0 110.715 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 -33.98 69.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.714 179.862 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 33.8 t -72.05 -42.52 67.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.909 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.81 -34.54 69.75 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.67 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.4 t -74.99 -36.05 62.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.443 179.675 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -65.27 -37.94 88.74 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.464 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -62.99 -31.07 72.12 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.603 179.663 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -66.95 -33.28 75.24 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.514 179.637 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.87 -32.2 73.58 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.626 179.69 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.5 mttt -68.87 -38.08 79.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.737 179.787 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 9.4 m0 -70.6 -35.8 73.19 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.783 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.7 m-80 -60.87 -39.3 88.67 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.895 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 2.3 tttp -64.61 -33.61 76.33 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.813 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 7.7 m0 -69.6 -33.52 72.8 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.363 179.68 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.68 -37.29 56.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.609 179.548 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.616 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.2 pp -78.42 -23.04 46.86 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.628 179.48 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.0 t -90.01 -27.15 19.94 Favored 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.83 179.847 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 27.3 ttm-85 . . . . . 0 C--N 1.332 -0.194 0 CA-C-O 120.908 0.385 . . . . 0.0 110.868 -179.981 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.725 0.298 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.19 -37.28 74.46 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.838 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 23.1 t -75.6 -45.97 37.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.972 179.901 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.81 -32.48 71.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.775 179.782 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.35 -39.95 20.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.592 179.71 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.0 -34.27 78.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.444 179.649 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -66.28 -29.2 69.38 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.678 179.79 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.94 -33.57 73.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.62 179.787 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.02 -32.75 74.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.615 179.769 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -68.78 -37.97 79.7 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.695 179.798 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 13.7 m95 -72.55 -38.76 67.9 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.856 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -61.52 -40.83 96.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.904 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -70.06 -32.2 70.19 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.93 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 13.0 m0 -70.16 -32.07 69.86 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.38 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -35.6 49.0 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.575 179.604 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.611 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.4 pp -80.25 -23.05 41.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.606 179.583 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 4.6 t -93.11 -27.29 17.03 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.837 179.824 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.0 ttp180 . . . . . 0 C--N 1.331 -0.208 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.902 -179.962 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 3' ' ' LEU . 2.5 mm? . . . . . 0 C--O 1.23 0.039 0 CA-C-O 120.828 0.347 . . . . 0.0 110.905 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.8 m-20 -59.44 -33.03 70.77 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.836 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 26.9 t -78.97 -42.05 23.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.03 179.892 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.47 -29.67 64.42 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.829 179.749 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -42.29 19.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.621 179.702 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -65.62 -41.23 92.94 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.413 179.685 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -66.51 -27.62 67.91 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.037 -0.528 . . . . 0.0 110.566 179.563 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -36.68 71.7 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.597 179.695 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.04 -33.36 75.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.628 179.756 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -69.47 -39.3 77.77 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.654 179.743 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.9 m95 -71.06 -34.89 71.64 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.061 -0.518 . . . . 0.0 110.799 179.837 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -55.66 -49.61 72.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.905 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 5.1 mmtt -65.1 -30.71 71.67 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.788 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -35.93 75.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.407 179.669 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.1 -38.71 63.77 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.613 179.557 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.624 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.3 pp -76.82 -23.38 52.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.092 -0.503 . . . . 0.0 110.618 179.635 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 35.3 t -88.49 -28.05 21.07 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.901 179.825 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.331 -0.196 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.925 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 3' ' ' LEU . 2.6 mm? . . . . . 0 C--O 1.232 0.169 0 CA-C-O 120.766 0.317 . . . . 0.0 110.826 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -58.13 -32.99 68.68 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.645 179.864 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -69.0 -44.95 80.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.944 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.24 -32.44 69.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.787 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -78.29 -36.35 46.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.556 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -65.88 -37.78 87.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.421 179.63 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -64.2 -30.07 71.15 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.571 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.2 mtt180 -69.0 -39.34 79.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.54 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -34.46 78.05 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -68.65 -31.9 71.36 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.579 179.699 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -82.57 -43.15 17.42 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.656 179.881 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -58.31 -49.87 75.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.577 179.756 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.86 -34.75 71.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.543 179.525 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -64.94 -35.12 80.13 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.665 179.755 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . 0.432 ' HA ' ' CG ' ' A' ' 20' ' ' ARG . . . -69.6 -29.12 66.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.099 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.53 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -79.62 -36.57 37.74 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.967 179.513 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.3 m -79.52 -28.36 41.36 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.639 -0.71 . . . . 0.0 111.107 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.432 ' CG ' ' HA ' ' A' ' 17' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.196 0 CA-C-O 120.948 0.404 . . . . 0.0 110.936 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tt . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.832 0.349 . . . . 0.0 110.886 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -57.5 -39.19 75.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.783 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 36.3 t -79.28 -43.42 23.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.854 179.832 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.28 -31.34 71.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.689 179.664 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.9 t -82.97 -39.93 20.72 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.588 179.747 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.22 -38.67 88.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.423 179.629 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.14 -28.04 68.49 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.681 179.637 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -71.21 -37.02 72.09 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.848 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 3.8 mtmt -67.95 -32.01 72.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.636 179.846 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.9 mttp -69.94 -33.67 72.43 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.732 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.1 m95 -70.8 -37.27 73.27 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.793 179.858 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 28.6 m-20 -59.28 -55.84 29.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.645 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -60.64 -31.87 71.05 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.705 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -66.82 -37.89 85.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.651 179.848 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.59 -33.95 77.11 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.909 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.54 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -73.09 -42.48 62.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.0 179.396 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 t -70.02 -29.06 66.02 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.864 179.681 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.331 -0.222 0 CA-C-O 120.96 0.409 . . . . 0.0 110.854 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.2 tt . . . . . 0 C--O 1.231 0.092 0 CA-C-O 120.837 0.351 . . . . 0.0 110.856 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.24 -40.22 77.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.733 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.9 t -74.15 -46.86 43.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.955 179.804 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.0 -36.24 78.95 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.662 179.764 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -77.89 -35.51 50.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.506 179.617 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -68.38 -41.29 80.77 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.375 179.616 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -66.2 -29.62 69.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.625 179.728 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.13 -32.33 68.84 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.585 179.76 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -35.52 78.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.526 179.693 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -64.95 -35.94 82.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.5 179.611 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -65.62 -41.85 92.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.811 179.794 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -59.25 -40.23 85.32 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.762 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.402 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 10.3 tttt -61.39 -32.28 72.2 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.757 179.799 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -65.82 -38.97 90.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.781 179.883 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.38 -33.32 75.59 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.963 179.774 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.439 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.4 -44.98 66.86 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.023 179.495 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.37 -28.99 69.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.753 179.655 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 mtm-85 . . . . . 0 C--N 1.33 -0.255 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.907 179.952 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--O 1.231 0.117 0 CA-C-O 120.796 0.331 . . . . 0.0 110.946 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -68.24 -33.72 74.91 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.516 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . 0.441 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 26.4 t -80.21 -36.56 16.64 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.737 179.763 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.74 -32.45 71.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.603 179.642 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -79.88 -39.97 29.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.643 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -64.41 -38.92 92.72 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.409 179.677 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.6 m-85 -63.72 -30.26 71.38 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.673 179.619 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -68.02 -38.72 82.92 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.642 179.663 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.34 -36.95 80.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.613 179.776 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 mttm -71.09 -29.47 65.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.022 -0.535 . . . . 0.0 110.733 179.767 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -77.37 -35.3 54.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.841 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -60.41 -53.55 56.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.784 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 12.2 mttm -60.99 -32.84 72.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.692 179.737 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.5 m0 -66.16 -34.04 77.13 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.643 179.748 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.67 -33.22 73.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.825 179.745 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.427 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -74.61 -43.93 53.08 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.115 179.488 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 58.8 m -82.19 -9.55 59.47 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.808 -0.633 . . . . 0.0 111.185 179.746 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.5 ttm180 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 120.976 0.417 . . . . 0.0 111.101 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.767 0.318 . . . . 0.0 110.92 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -65.59 -33.67 76.46 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.712 179.836 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.2 t -81.92 -47.02 19.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.898 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.9 -29.61 70.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.764 179.588 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.1 t -83.3 -37.78 22.99 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.594 179.662 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -68.34 -38.8 81.85 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.388 179.657 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -68.01 -28.19 67.2 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.659 179.77 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.6 ttm180 -73.41 -36.17 65.95 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.624 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.1 mttm -70.19 -29.98 66.97 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.667 179.751 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.6 mmtt -73.5 -30.47 63.15 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.84 179.877 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -36.58 28.08 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -60.09 -39.71 87.09 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.847 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.434 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 23.3 mmtt -61.98 -30.56 71.01 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.932 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 5.8 m0 -67.48 -34.28 76.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.402 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.27 -39.58 59.6 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.575 179.559 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.615 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.4 pp -76.96 -22.59 52.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.621 179.537 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 68.3 m -89.04 -27.31 20.92 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.802 179.844 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 18.9 mtp85 . . . . . 0 C--N 1.331 -0.229 0 CA-C-O 120.925 0.393 . . . . 0.0 110.928 -179.998 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.1 tt . . . . . 0 C--O 1.232 0.149 0 CA-C-O 120.779 0.324 . . . . 0.0 110.84 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -56.61 -34.27 67.06 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.778 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.4 t -79.0 -48.03 22.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.765 179.708 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.9 -31.32 69.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.67 179.505 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 29.0 t -79.34 -38.95 33.92 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.625 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -65.74 -41.9 91.64 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.435 179.583 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -63.69 -29.59 70.8 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.519 179.517 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 17.5 ttm180 -67.59 -34.06 76.26 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.642 179.646 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.19 -40.5 82.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.524 179.765 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.8 mttt -68.04 -33.7 75.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.62 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 12.8 t90 -72.6 -30.37 64.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.841 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.0 m-20 -56.52 -34.15 66.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.301 -0.408 . . . . 0.0 110.971 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 24.1 mttt -72.39 -30.58 64.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.797 179.883 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -69.28 -36.15 76.77 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.276 179.683 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.75 -38.86 64.6 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.647 179.549 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.62 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.3 pp -76.79 -23.13 52.89 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.559 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 71.0 m -86.82 -28.3 23.0 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.758 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 26.6 mtt-85 . . . . . 0 C--N 1.329 -0.298 0 CA-C-O 120.932 0.396 . . . . 0.0 110.822 -179.996 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.498 HD22 ' N ' ' A' ' 3' ' ' LEU . 3.5 mm? . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.777 0.322 . . . . 0.0 110.915 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.76 -33.48 64.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.731 179.801 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 34.0 t -74.59 -41.83 48.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.883 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.54 -31.51 71.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.636 179.548 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 32.1 t -80.89 -38.89 27.25 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.523 179.651 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -64.98 -37.59 88.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.466 179.636 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -64.55 -30.2 71.22 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.578 179.701 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.9 ttm180 -69.92 -38.1 76.13 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.578 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.89 -30.52 71.13 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.659 179.698 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.1 mmmt -69.13 -33.72 73.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.826 179.869 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.5 m95 -72.47 -40.78 66.71 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.774 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 74.8 m-20 -58.3 -52.93 63.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.693 179.794 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 11.9 mttt -60.86 -34.24 74.3 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 179.693 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -63.94 -39.88 95.17 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.67 179.902 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.36 -33.93 76.61 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.041 179.846 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.498 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.4 OUTLIER -72.49 -45.12 60.93 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.066 -0.516 . . . . 0.0 110.151 179.511 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 36.4 t -73.42 -24.99 60.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.946 179.791 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.332 -0.171 0 CA-C-O 120.953 0.406 . . . . 0.0 110.918 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.1 tt . . . . . 0 C--O 1.232 0.144 0 CA-C-O 120.768 0.318 . . . . 0.0 110.802 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -57.93 -34.59 70.04 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.681 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.8 t -79.93 -48.5 20.4 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.932 179.769 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.15 -31.28 72.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.579 179.602 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.6 m -79.44 -35.19 40.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.454 179.521 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -68.46 -41.42 80.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.395 179.63 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.01 -30.06 70.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.667 179.687 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.6 mtt-85 -72.51 -37.96 68.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.469 179.657 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mttt -67.36 -31.71 72.15 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.406 179.508 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -69.99 -42.35 73.21 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.49 179.62 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.67 -36.36 65.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.643 179.785 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -60.81 -43.37 98.29 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.653 179.814 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.443 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.41 -36.03 72.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.765 179.77 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -62.14 -42.71 99.52 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.764 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.1 -33.3 73.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.956 179.807 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.443 ' HG ' ' HA ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER -68.68 -45.2 72.3 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.095 0.474 . . . . 0.0 110.049 179.525 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m -62.07 -30.18 70.81 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.654 -0.703 . . . . 0.0 110.691 179.696 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 . . . . . 0 C--N 1.33 -0.263 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.854 179.964 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.0 tt . . . . . 0 C--O 1.232 0.177 0 CA-C-O 120.812 0.339 . . . . 0.0 110.802 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 39.1 m-20 -58.21 -33.27 69.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.97 0.414 . . . . 0.0 110.796 179.853 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -79.3 -47.93 21.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.781 179.805 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.34 -32.12 73.45 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.639 179.666 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.0 m -82.28 -37.64 25.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.468 179.726 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -68.39 -39.46 81.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.392 179.593 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.69 -27.88 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.638 179.696 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm180 -73.54 -36.95 65.74 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.617 179.803 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt -70.27 -31.89 69.46 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.548 179.687 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -71.95 -30.56 65.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.708 179.697 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.12 -35.7 66.6 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.829 179.852 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -62.72 -36.45 83.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.87 179.909 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 12.1 mttp -67.57 -32.3 72.96 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.82 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 8.9 m0 -67.61 -33.09 74.3 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.513 179.771 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.03 -31.99 50.74 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.758 179.686 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.599 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.2 pp -86.14 -12.31 50.28 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.721 179.521 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 42.2 t -104.0 -26.36 12.65 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.48 -0.327 . . . . 0.0 111.121 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 46.0 ptt85 . . . . . 0 C--N 1.333 -0.147 0 CA-C-O 120.964 0.411 . . . . 0.0 110.863 -179.98 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.796 0.331 . . . . 0.0 110.908 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -59.05 -40.74 86.01 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.793 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.3 t -74.45 -46.01 44.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.69 -31.86 68.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.738 179.707 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -41.19 25.91 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.457 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.07 -44.89 91.03 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.243 179.528 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -62.15 -32.23 72.82 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.443 179.536 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.95 -39.5 87.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.501 179.592 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.28 -31.29 71.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.455 179.525 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.614 179.765 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -79.99 -34.86 38.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.786 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -56.32 -46.46 79.87 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.92 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.38 -35.57 70.16 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.943 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 17.4 m0 -64.17 -38.21 90.25 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.822 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -31.7 72.93 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.937 179.841 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.72 -44.72 61.35 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.023 179.537 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.58 -28.31 65.86 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.789 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.331 -0.227 0 CA-C-O 120.975 0.417 . . . . 0.0 110.847 179.871 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.827 0.346 . . . . 0.0 111.089 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 2.1 mtp85 -123.52 29.73 6.51 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.893 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 4.9 tt -90.58 -46.58 8.21 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.761 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -57.41 -39.36 75.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.696 179.882 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 32.7 t -79.99 -44.92 22.86 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.784 179.782 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.19 -31.52 70.21 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.719 179.606 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 45.1 p -80.18 -39.35 29.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.681 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 45.6 tt0 -64.83 -35.55 81.48 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.537 179.775 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.18 -29.37 69.64 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.645 179.769 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.71 -33.74 72.93 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.568 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.05 -38.03 75.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.67 179.757 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 69.1 mttm -71.39 -30.94 66.71 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.658 179.825 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -78.88 -32.41 45.88 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.801 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -55.34 -38.01 68.21 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.99 -179.889 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.452 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 3.1 mtmt -63.35 -30.32 71.47 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.888 179.939 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -71.27 -34.12 70.4 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.357 179.659 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.5 -36.66 60.54 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.652 179.562 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.628 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.5 pp -78.0 -23.52 48.3 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.737 179.568 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 3.5 m -89.2 -28.24 20.11 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.804 179.735 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -83.61 111.02 18.73 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.365 -0.379 . . . . 0.0 110.911 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.382 -0.372 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.338 0 CA-C-O 120.784 0.326 . . . . 0.0 111.049 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -100.01 -28.71 12.93 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.881 -179.916 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.41 HD22 ' N ' ' A' ' 3' ' ' LEU . 3.1 mm? -60.0 -47.09 87.27 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.275 -0.42 . . . . 0.0 110.879 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.7 m-20 -59.16 -29.96 67.82 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.79 179.841 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.6 t -78.3 -45.48 26.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.977 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.01 -30.72 64.43 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.862 179.765 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -79.65 -38.71 33.1 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.603 179.695 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -63.83 -36.44 83.93 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.433 179.655 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.7 m-85 -63.28 -30.01 71.23 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.59 179.648 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.72 -36.78 73.37 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.558 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -67.6 -32.36 73.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.657 179.778 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp -71.32 -30.72 66.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.756 179.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -79.12 -40.5 30.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.775 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.9 m-80 -59.6 -43.2 93.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.731 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 17.3 mmtm -59.86 -34.43 73.12 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.712 179.745 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 11.6 m0 -64.68 -38.6 91.56 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.696 179.874 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.31 -33.08 75.0 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.831 179.816 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.401 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.7 OUTLIER -71.47 -45.79 61.61 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.058 179.572 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.9 m -69.75 -28.01 65.42 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 115.683 -0.69 . . . . 0.0 110.842 179.76 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.7 mtm-85 -70.27 -34.69 73.1 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 120.979 0.418 . . . . 0.0 110.89 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.303 0 CA-C-N 116.289 -0.414 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.521 ' HB1' HD23 ' A' ' 3' ' ' LEU . . . . . . . . 0 N--CA 1.486 1.348 0 CA-C-O 120.834 0.35 . . . . 0.0 110.941 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -128.99 30.71 5.02 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.917 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.521 HD23 ' HB1' ' A' ' 1' ' ' ALA . 3.2 mm? -84.44 -52.26 6.3 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.92 179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -59.02 -31.02 68.45 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.756 179.88 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.3 t -76.13 -43.01 38.13 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.093 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.89 -34.33 71.52 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.794 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 57.7 m -78.98 -36.73 40.9 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.57 179.678 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.6 tt0 -66.99 -39.42 87.15 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.428 179.72 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -65.76 -29.97 70.56 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.738 179.784 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 9.2 tmm_? -72.55 -36.78 68.34 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.621 179.765 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.92 -31.43 69.2 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.742 179.763 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 58.2 mmtt -75.12 -29.13 60.46 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.832 179.844 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 17.4 m95 -93.46 -31.38 14.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.222 -0.445 . . . . 0.0 110.9 -179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . 0.594 ' OD1' HD21 ' A' ' 18' ' ' LEU . 40.3 t-20 -58.32 -48.38 80.7 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.89 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 7.3 mmtm -58.25 -30.96 66.97 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.847 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -67.49 -39.15 85.2 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.683 179.926 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.85 -33.44 76.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.91 179.84 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.594 HD21 ' OD1' ' A' ' 14' ' ' ASN . 0.4 OUTLIER -70.85 -43.87 67.58 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.15 -0.477 . . . . 0.0 109.895 179.433 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -64.69 -27.85 69.2 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.804 179.606 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -57.29 131.57 50.43 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.299 -0.409 . . . . 0.0 110.972 179.94 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.369 0 CA-C-N 116.33 -0.396 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.305 0 CA-C-O 120.79 0.329 . . . . 0.0 111.092 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -108.65 -30.87 7.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.902 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.581 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.5 OUTLIER -75.85 -36.09 59.72 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.877 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -67.86 -34.3 76.42 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.44 179.692 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.412 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 39.0 t -81.41 -34.58 13.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.527 179.633 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.72 -32.75 72.0 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.483 179.473 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.5 m -80.57 -41.61 23.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.493 179.672 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -64.57 -39.29 93.47 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.317 179.53 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.412 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.1 m-85 -63.04 -31.78 73.0 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.033 -0.53 . . . . 0.0 110.429 179.542 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 -67.74 -39.89 84.21 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.392 179.684 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.5 -37.66 85.56 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.389 179.613 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.2 mmtm -67.33 -35.88 80.3 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.461 179.578 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -68.34 -37.56 80.63 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.726 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.8 m-80 -60.65 -53.08 61.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.435 179.78 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.598 ' HE2' HD12 ' A' ' 18' ' ' LEU . 0.0 OUTLIER -61.13 -33.41 73.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.09 -0.504 . . . . 0.0 110.71 179.721 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -65.51 -37.35 86.5 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.71 179.872 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.56 -33.29 75.58 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.872 179.837 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.598 HD12 ' HE2' ' A' ' 15' ' ' LYS . 0.4 OUTLIER -73.33 -44.9 58.04 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.131 179.625 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.0 m -75.88 -24.19 55.66 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.907 179.73 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.67 88.46 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.918 0.39 . . . . 0.0 110.894 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.338 -0.392 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.856 0.36 . . . . 0.0 111.015 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -95.34 -23.43 17.19 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.045 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -54.22 -39.4 66.69 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 120.861 0.362 . . . . 0.0 111.097 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 81.7 m-20 -58.89 -40.94 85.96 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 24.4 t -77.61 -43.88 29.6 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.886 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.15 -31.85 67.62 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.771 179.728 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -79.15 -39.15 34.25 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.112 -0.494 . . . . 0.0 110.567 179.62 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -63.7 -40.29 96.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.327 179.488 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.0 m-85 -60.78 -31.66 71.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.469 179.604 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.5 mtt-85 -63.8 -36.97 85.66 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.334 179.554 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.19 -27.45 69.37 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.569 179.581 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.59 -36.85 60.23 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.799 179.84 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 15.3 m95 -81.78 -30.9 32.12 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.89 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 7.0 m-20 -51.49 -62.48 1.6 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.088 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.406 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 72.2 mmtt -57.77 -35.2 70.46 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.85 179.906 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 22.4 m0 -64.46 -39.92 94.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.697 179.843 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.37 -32.99 74.56 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.873 179.864 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.464 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.83 -45.9 63.72 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.088 179.483 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -66.8 -28.68 68.57 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.742 179.715 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -58.58 135.76 57.42 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 116.31 -0.404 . . . . 0.0 110.938 179.916 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.366 -0.379 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.884 0.374 . . . . 0.0 111.006 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.403 HH11 ' HB2' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -95.29 -33.7 12.46 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.833 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 5.7 tt -67.13 -39.21 86.59 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.268 -0.423 . . . . 0.0 110.914 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -57.5 -41.14 80.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.892 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -74.56 -46.21 43.23 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.924 179.772 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.403 ' HB2' HH11 ' A' ' 2' ' ' ARG . . . -60.62 -32.3 71.45 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.645 179.605 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.1 t -79.67 -38.4 33.71 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.525 179.588 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -64.61 -39.34 93.55 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.427 179.547 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -62.94 -31.44 72.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.046 -0.525 . . . . 0.0 110.686 179.639 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 2.0 ttm-85 -73.08 -34.31 66.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.479 179.685 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 30.2 mmtm -71.54 -32.14 67.8 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.604 179.638 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mmtp -73.83 -30.93 62.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.741 179.723 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 39.4 t-105 -80.55 -36.01 33.63 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.846 179.886 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 57.8 m-20 -60.32 -45.45 93.38 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.73 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 4.6 tptm -59.4 -33.52 71.33 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.851 179.932 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -65.0 -37.55 88.03 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.822 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -66.03 -32.72 74.36 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.95 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.436 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -73.88 -44.03 56.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.107 179.526 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 29.0 m -75.57 -26.5 57.97 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.856 179.78 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.2 ttm180 -89.55 54.02 2.78 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.067 0.46 . . . . 0.0 110.885 179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.271 -0.422 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.341 0 CA-C-O 120.769 0.318 . . . . 0.0 111.076 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -103.63 30.92 4.71 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.911 -179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -69.93 -48.99 56.31 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.29 -0.413 . . . . 0.0 110.887 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -57.8 -36.66 72.52 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.758 179.875 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 28.0 t -76.88 -45.52 31.21 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.844 179.776 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -64.91 -30.14 71.11 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.682 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 37.0 p -83.97 -38.11 21.4 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.053 -0.522 . . . . 0.0 110.548 179.72 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 10.3 tt0 -66.88 -34.89 78.78 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.471 179.627 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -68.34 -26.6 65.68 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.676 179.736 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 33.3 ttm-85 -73.45 -34.54 65.45 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.726 179.863 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 7.5 mtmm -71.71 -34.1 69.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.709 179.865 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 89.3 mttt -74.83 -30.72 61.47 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.747 179.844 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.6 t-105 -86.61 -32.95 20.34 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.874 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 8.7 m-20 -60.33 -41.25 93.16 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.798 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 72.0 mttt -58.72 -32.54 69.3 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.785 179.856 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -65.37 -39.77 92.68 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.768 179.849 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.11 -33.2 75.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.979 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.434 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -72.33 -44.34 62.81 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.061 0.457 . . . . 0.0 110.119 179.567 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 25.5 t -71.11 -28.19 64.14 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.883 179.749 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.6 ttm180 -68.61 147.39 51.98 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-O 120.913 0.387 . . . . 0.0 110.843 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.385 0 CA-C-N 116.329 -0.396 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.348 0 CA-C-O 120.827 0.346 . . . . 0.0 111.063 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.612 ' C ' HD22 ' A' ' 3' ' ' LEU . 0.0 OUTLIER -98.62 29.56 3.65 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.93 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.612 HD22 ' C ' ' A' ' 2' ' ' ARG . 3.0 mm? -115.81 -50.67 2.68 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.715 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -58.24 -33.98 69.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.714 179.862 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 33.8 t -72.05 -42.52 67.89 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.304 0 CA-C-N 116.035 -0.529 . . . . 0.0 110.909 179.822 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.81 -34.54 69.75 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.67 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.4 t -74.99 -36.05 62.0 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.443 179.675 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -65.27 -37.94 88.74 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.464 179.607 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.9 m-85 -62.99 -31.07 72.12 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.603 179.663 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -66.95 -33.28 75.24 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.514 179.637 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.87 -32.2 73.58 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.064 -0.517 . . . . 0.0 110.626 179.69 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 18.5 mttt -68.87 -38.08 79.49 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.737 179.787 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 9.4 m0 -70.6 -35.8 73.19 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.783 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.7 m-80 -60.87 -39.3 88.67 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.895 -179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 2.3 tttp -64.61 -33.61 76.33 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.813 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 7.7 m0 -69.6 -33.52 72.8 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.363 179.68 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -76.68 -37.29 56.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.609 179.548 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.616 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.2 pp -78.42 -23.04 46.86 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.628 179.48 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.0 t -90.01 -27.15 19.94 Favored 'General case' 0 C--N 1.333 -0.136 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.83 179.847 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 27.3 ttm-85 -86.73 91.99 8.8 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 120.908 0.385 . . . . 0.0 110.868 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.361 0 CA-C-N 116.377 -0.374 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.365 0 CA-C-O 120.762 0.315 . . . . 0.0 111.025 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.85 -28.9 9.83 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.991 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -58.59 -45.63 88.69 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.345 -0.389 . . . . 0.0 110.92 -179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -58.19 -37.28 74.46 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.28 -0.418 . . . . 0.0 110.838 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 23.1 t -75.6 -45.97 37.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.972 179.901 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.81 -32.48 71.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.775 179.782 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -83.35 -39.95 20.06 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.592 179.71 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -65.0 -34.27 78.05 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.444 179.649 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.2 m-85 -66.28 -29.2 69.38 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.678 179.79 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.94 -33.57 73.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.62 179.787 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.02 -32.75 74.41 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.615 179.769 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 19.9 mttt -68.78 -37.97 79.7 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.103 -0.499 . . . . 0.0 110.695 179.798 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 13.7 m95 -72.55 -38.76 67.9 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.856 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.4 m-80 -61.52 -40.83 96.06 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.904 -179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 0.1 OUTLIER -70.06 -32.2 70.19 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.93 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 13.0 m0 -70.16 -32.07 69.86 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.318 -0.401 . . . . 0.0 110.38 179.75 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.11 -35.6 49.0 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.575 179.604 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.611 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.4 pp -80.25 -23.05 41.1 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.073 -0.512 . . . . 0.0 110.606 179.583 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 4.6 t -93.11 -27.29 17.03 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.371 -0.377 . . . . 0.0 110.837 179.824 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.0 ttp180 -79.66 -33.33 41.34 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.324 -0.398 . . . . 0.0 110.902 -179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.376 0 CA-C-N 116.349 -0.387 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.362 0 CA-C-O 120.807 0.337 . . . . 0.0 111.069 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.491 ' HE ' HG21 ' A' ' 5' ' ' VAL . 0.6 OUTLIER -133.51 34.64 3.46 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.815 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 3' ' ' LEU . 2.5 mm? -87.03 -48.0 8.47 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.905 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.8 m-20 -59.44 -33.03 70.77 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.836 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.491 HG21 ' HE ' ' A' ' 2' ' ' ARG . 26.9 t -78.97 -42.05 23.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.323 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.03 179.892 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -57.47 -29.67 64.42 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.829 179.749 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -82.26 -42.29 19.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.621 179.702 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 6.0 tt0 -65.62 -41.23 92.94 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.413 179.685 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -66.51 -27.62 67.91 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.037 -0.528 . . . . 0.0 110.566 179.563 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.31 -36.68 71.7 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.597 179.695 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.04 -33.36 75.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.628 179.756 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.3 mmtt -69.47 -39.3 77.77 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.097 -0.502 . . . . 0.0 110.654 179.743 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.9 m95 -71.06 -34.89 71.64 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.061 -0.518 . . . . 0.0 110.799 179.837 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 -55.66 -49.61 72.43 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.905 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 5.1 mmtt -65.1 -30.71 71.67 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.251 -0.431 . . . . 0.0 110.788 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -35.93 75.51 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.327 -0.397 . . . . 0.0 110.407 179.669 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -74.1 -38.71 63.77 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.613 179.557 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.624 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.3 pp -76.82 -23.38 52.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.092 -0.503 . . . . 0.0 110.618 179.635 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 35.3 t -88.49 -28.05 21.07 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.367 -0.379 . . . . 0.0 110.901 179.825 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -75.57 -45.95 34.74 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 116.29 -0.414 . . . . 0.0 110.925 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.32 -0.4 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.471 ' HB1' HD23 ' A' ' 3' ' ' LEU . . . . . . . . 0 N--CA 1.486 1.372 0 CA-C-O 120.841 0.353 . . . . 0.0 111.01 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.441 ' H ' HD22 ' A' ' 3' ' ' LEU . 2.2 mtt180 -147.45 30.89 0.91 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.899 -179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 3' ' ' LEU . 2.6 mm? -85.83 -48.31 8.89 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.826 179.935 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -58.13 -32.99 68.68 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.645 179.864 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 29.4 t -69.0 -44.95 80.91 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.996 -0.547 . . . . 0.0 110.944 179.897 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.24 -32.44 69.98 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.787 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.4 m -78.29 -36.35 46.74 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.556 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -65.88 -37.78 87.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.421 179.63 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.8 m-85 -64.2 -30.07 71.15 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.571 179.735 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 84.2 mtt180 -69.0 -39.34 79.39 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.54 179.696 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -64.02 -34.46 78.05 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 mttm -68.65 -31.9 71.36 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.094 -0.503 . . . . 0.0 110.579 179.699 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -82.57 -43.15 17.42 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.656 179.881 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 59.6 m-20 -58.31 -49.87 75.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.577 179.756 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -58.86 -34.75 71.95 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.543 179.525 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -64.94 -35.12 80.13 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.665 179.755 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . 0.432 ' HA ' ' CG ' ' A' ' 20' ' ' ARG . . . -69.6 -29.12 66.57 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.118 -0.492 . . . . 0.0 111.099 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.53 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -79.62 -36.57 37.74 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.188 -0.46 . . . . 0.0 109.967 179.513 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 5.3 m -79.52 -28.36 41.36 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.639 -0.71 . . . . 0.0 111.107 179.918 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.432 ' CG ' ' HA ' ' A' ' 17' ' ' ALA . 0.0 OUTLIER -78.93 138.48 38.11 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-O 120.948 0.404 . . . . 0.0 110.936 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 0 CA-C-N 116.335 -0.393 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.353 0 CA-C-O 120.816 0.341 . . . . 0.0 111.023 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 50.04 32.39 5.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.232 179.874 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.5 tt -79.25 -48.18 14.63 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.886 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -57.5 -39.19 75.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.783 179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 36.3 t -79.28 -43.42 23.88 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.854 179.832 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.28 -31.34 71.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.689 179.664 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.9 t -82.97 -39.93 20.72 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.588 179.747 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.22 -38.67 88.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.423 179.629 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -66.14 -28.04 68.49 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.681 179.637 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -71.21 -37.02 72.09 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.663 179.848 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 3.8 mtmt -67.95 -32.01 72.14 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.636 179.846 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 23.9 mttp -69.94 -33.67 72.43 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.732 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.1 m95 -70.8 -37.27 73.27 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.793 179.858 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 28.6 m-20 -59.28 -55.84 29.7 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.287 -0.415 . . . . 0.0 110.645 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 2.3 mmmp? -60.64 -31.87 71.05 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.705 179.775 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.7 OUTLIER -66.82 -37.89 85.38 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.651 179.848 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.59 -33.95 77.11 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.909 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.54 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.3 OUTLIER -73.09 -42.48 62.93 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.0 179.396 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.3 t -70.02 -29.06 66.02 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.864 179.681 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.41 124.93 23.04 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 120.96 0.409 . . . . 0.0 110.854 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.367 0 CA-C-N 116.313 -0.403 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.319 0 CA-C-O 120.775 0.321 . . . . 0.0 111.044 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 17.9 mmm180 -67.05 -32.11 73.07 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.867 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 8.2 tt -60.08 -42.85 95.46 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.856 179.941 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -57.24 -40.22 77.17 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.209 -0.451 . . . . 0.0 110.733 179.841 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.9 t -74.15 -46.86 43.74 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.955 179.804 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.0 -36.24 78.95 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.662 179.764 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -77.89 -35.51 50.7 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.506 179.617 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -68.38 -41.29 80.77 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.375 179.616 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.6 m-85 -66.2 -29.62 69.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.625 179.728 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -71.13 -32.33 68.84 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.585 179.76 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.98 -35.52 78.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.526 179.693 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -64.95 -35.94 82.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.5 179.611 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.9 OUTLIER -65.62 -41.85 92.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.811 179.794 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 -59.25 -40.23 85.32 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.762 179.869 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.402 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 10.3 tttt -61.39 -32.28 72.2 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.757 179.799 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -65.82 -38.97 90.37 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.781 179.883 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -64.38 -33.32 75.59 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.963 179.774 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.439 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -70.4 -44.98 66.86 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.028 -0.533 . . . . 0.0 110.023 179.495 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -65.37 -28.99 69.66 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.753 179.655 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.8 mtm-85 -59.1 147.67 34.08 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.907 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.368 0 CA-C-N 116.318 -0.401 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.753 0.311 . . . . 0.0 111.105 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -109.94 -30.33 7.86 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.989 -179.883 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.6 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.5 OUTLIER -59.02 -34.7 72.19 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.946 -179.993 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 73.7 m-20 -68.24 -33.72 74.91 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.516 179.8 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.441 ' CG1' ' CE1' ' A' ' 9' ' ' PHE . 26.4 t -80.21 -36.56 16.64 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.359 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.737 179.763 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -60.74 -32.45 71.73 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.08 -0.509 . . . . 0.0 110.603 179.642 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 1.2 m -79.88 -39.97 29.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.643 179.629 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 38.7 tt0 -64.41 -38.92 92.72 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.409 179.677 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . 0.441 ' CE1' ' CG1' ' A' ' 5' ' ' VAL . 3.6 m-85 -63.72 -30.26 71.38 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.673 179.619 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 3.5 ttp180 -68.02 -38.72 82.92 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.642 179.663 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.34 -36.95 80.02 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.613 179.776 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.7 mttm -71.09 -29.47 65.33 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.022 -0.535 . . . . 0.0 110.733 179.767 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -77.37 -35.3 54.64 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.841 179.938 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -60.41 -53.55 56.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.784 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 12.2 mttm -60.99 -32.84 72.4 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.692 179.737 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 30.5 m0 -66.16 -34.04 77.13 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.643 179.748 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -68.67 -33.22 73.61 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.063 -0.517 . . . . 0.0 110.825 179.745 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.427 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.5 OUTLIER -74.61 -43.93 53.08 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.115 179.488 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 58.8 m -82.19 -9.55 59.47 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.808 -0.633 . . . . 0.0 111.185 179.746 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 2.5 ttm180 -51.77 -63.64 1.07 Allowed 'General case' 0 C--O 1.232 0.133 0 CA-C-O 120.976 0.417 . . . . 0.0 111.101 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.296 -0.411 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.351 0 CA-C-O 120.782 0.325 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -154.45 -46.51 0.09 Allowed 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.881 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.58 HD23 ' H ' ' A' ' 3' ' ' LEU . 0.6 OUTLIER -70.94 -34.12 71.15 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.92 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.3 m-20 -65.59 -33.67 76.46 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.712 179.836 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 22.2 t -81.92 -47.02 19.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.898 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -62.9 -29.61 70.91 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.764 179.588 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 26.1 t -83.3 -37.78 22.99 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.594 179.662 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -68.34 -38.8 81.85 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.388 179.657 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -68.01 -28.19 67.2 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.659 179.77 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 11.6 ttm180 -73.41 -36.17 65.95 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.624 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 9.1 mttm -70.19 -29.98 66.97 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.097 -0.501 . . . . 0.0 110.667 179.751 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 28.6 mmtt -73.5 -30.47 63.15 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.84 179.877 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -81.86 -36.58 28.08 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.859 -179.932 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 3.1 m-80 -60.09 -39.71 87.09 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.847 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.434 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 23.3 mmtt -61.98 -30.56 71.01 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.932 -179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 5.8 m0 -67.48 -34.28 76.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.27 -0.423 . . . . 0.0 110.402 179.771 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -75.27 -39.58 59.6 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.575 179.559 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.615 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.4 pp -76.96 -22.59 52.98 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.621 179.537 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 68.3 m -89.04 -27.31 20.92 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.283 -0.417 . . . . 0.0 110.802 179.844 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 18.9 mtp85 -95.85 -73.83 0.58 Allowed 'General case' 0 C--N 1.331 -0.229 0 CA-C-O 120.925 0.393 . . . . 0.0 110.928 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.355 0 CA-C-N 116.317 -0.402 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.779 0.323 . . . . 0.0 111.058 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.7 29.79 5.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.913 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 1.1 tt -71.55 -49.8 37.27 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.84 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -56.61 -34.27 67.06 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.778 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.4 t -79.0 -48.03 22.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.307 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.765 179.708 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -59.9 -31.32 69.7 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.67 179.505 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 29.0 t -79.34 -38.95 33.92 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.625 179.655 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -65.74 -41.9 91.64 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.435 179.583 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 6.0 m-85 -63.69 -29.59 70.8 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.025 -0.534 . . . . 0.0 110.519 179.517 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 17.5 ttm180 -67.59 -34.06 76.26 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.642 179.646 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -68.19 -40.5 82.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.524 179.765 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.8 mttt -68.04 -33.7 75.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.62 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 12.8 t90 -72.6 -30.37 64.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.841 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 10.0 m-20 -56.52 -34.15 66.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.301 -0.408 . . . . 0.0 110.971 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 24.1 mttt -72.39 -30.58 64.79 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.293 -0.412 . . . . 0.0 110.797 179.883 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -69.28 -36.15 76.77 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.276 179.683 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -73.75 -38.86 64.6 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.647 179.549 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.62 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.3 pp -76.79 -23.13 52.89 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.559 179.519 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 71.0 m -86.82 -28.3 23.0 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.758 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 26.6 mtt-85 -65.81 -38.41 88.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.932 0.396 . . . . 0.0 110.822 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.361 0 CA-C-N 116.256 -0.429 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.53 ' HB3' ' CD2' ' A' ' 3' ' ' LEU . . . . . . . . 0 N--CA 1.485 1.317 0 CA-C-O 120.768 0.318 . . . . 0.0 111.089 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -117.9 62.15 0.76 Allowed 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.851 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.53 ' CD2' ' HB3' ' A' ' 1' ' ' ALA . 3.5 mm? -75.79 -60.52 2.28 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.915 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -55.76 -33.48 64.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.32 -0.4 . . . . 0.0 110.731 179.801 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 34.0 t -74.59 -41.83 48.61 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.883 179.713 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -61.54 -31.51 71.54 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.271 -0.422 . . . . 0.0 110.636 179.548 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 32.1 t -80.89 -38.89 27.25 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.523 179.651 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 18.5 tt0 -64.98 -37.59 88.17 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.466 179.636 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 4.3 m-85 -64.55 -30.2 71.22 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.578 179.701 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 13.9 ttm180 -69.92 -38.1 76.13 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.578 179.745 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.89 -30.52 71.13 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.659 179.698 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.1 mmmt -69.13 -33.72 73.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.826 179.869 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 1.5 m95 -72.47 -40.78 66.71 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.258 -0.428 . . . . 0.0 110.774 179.892 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 74.8 m-20 -58.3 -52.93 63.53 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.693 179.794 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 11.9 mttt -60.86 -34.24 74.3 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.496 179.693 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -63.94 -39.88 95.17 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.67 179.902 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -63.36 -33.93 76.61 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.041 179.846 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.498 ' N ' HD23 ' A' ' 18' ' ' LEU . 0.4 OUTLIER -72.49 -45.12 60.93 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 116.066 -0.516 . . . . 0.0 110.151 179.511 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 36.4 t -73.42 -24.99 60.33 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.946 179.791 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.25 140.9 52.33 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-O 120.953 0.406 . . . . 0.0 110.918 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.35 0 CA-C-N 116.331 -0.395 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 120.878 0.37 . . . . 0.0 111.06 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -118.72 30.2 7.31 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.877 -179.917 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.1 tt -98.32 -46.95 5.62 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.802 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 45.6 m-20 -57.93 -34.59 70.04 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.681 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 25.8 t -79.93 -48.5 20.4 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.312 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.932 179.769 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.15 -31.28 72.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.579 179.602 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 10.6 m -79.44 -35.19 40.85 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.454 179.521 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.9 tt0 -68.46 -41.42 80.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.395 179.63 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -66.01 -30.06 70.53 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.667 179.687 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 15.6 mtt-85 -72.51 -37.96 68.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.469 179.657 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 1.3 mttt -67.36 -31.71 72.15 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.406 179.508 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -69.99 -42.35 73.21 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.49 179.62 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.67 -36.36 65.32 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.643 179.785 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 1.2 m-80 -60.81 -43.37 98.29 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.653 179.814 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.443 ' HA ' ' HG ' ' A' ' 18' ' ' LEU . 0.0 OUTLIER -58.41 -36.03 72.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.765 179.77 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -62.14 -42.71 99.52 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.764 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -61.1 -33.3 73.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.956 179.807 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.443 ' HG ' ' HA ' ' A' ' 15' ' ' LYS . 0.6 OUTLIER -68.68 -45.2 72.3 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-O 121.095 0.474 . . . . 0.0 110.049 179.525 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m -62.07 -30.18 70.81 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 115.654 -0.703 . . . . 0.0 110.691 179.696 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.8 mtm180 -71.95 174.86 6.42 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.267 -0.424 . . . . 0.0 110.854 179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.351 0 CA-C-N 116.297 -0.411 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.883 0.373 . . . . 0.0 111.008 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 5.2 mmm-85 -99.45 30.58 3.49 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.917 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 2.0 tt -70.43 -48.3 56.65 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.802 -179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 39.1 m-20 -58.21 -33.27 69.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.97 0.414 . . . . 0.0 110.796 179.853 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 39.0 t -79.3 -47.93 21.78 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.781 179.805 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -63.34 -32.12 73.45 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.639 179.666 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 4.0 m -82.28 -37.64 25.57 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.468 179.726 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -68.39 -39.46 81.7 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.392 179.593 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -67.69 -27.88 67.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.029 -0.532 . . . . 0.0 110.638 179.696 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 16.7 ttm180 -73.54 -36.95 65.74 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.24 -0.436 . . . . 0.0 110.617 179.803 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt -70.27 -31.89 69.46 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.548 179.687 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.3 mmmm -71.95 -30.56 65.43 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.708 179.697 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -73.12 -35.7 66.6 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.829 179.852 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 80.0 m-20 -62.72 -36.45 83.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.87 179.909 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . 0.438 ' HA ' ' CD2' ' A' ' 18' ' ' LEU . 12.1 mttp -67.57 -32.3 72.96 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.82 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 8.9 m0 -67.61 -33.09 74.3 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.513 179.771 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -78.03 -31.99 50.74 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.758 179.686 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.599 HD12 ' C ' ' A' ' 18' ' ' LEU . 1.2 pp -86.14 -12.31 50.28 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.721 179.521 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 42.2 t -104.0 -26.36 12.65 Favored 'General case' 0 C--N 1.332 -0.159 0 CA-C-N 116.48 -0.327 . . . . 0.0 111.121 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 46.0 ptt85 -62.35 143.56 56.82 Favored 'General case' 0 C--N 1.333 -0.147 0 CA-C-O 120.964 0.411 . . . . 0.0 110.863 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.236 -0.438 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.485 1.319 0 CA-C-O 120.804 0.335 . . . . 0.0 111.089 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -99.56 -30.15 12.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.936 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -59.11 -37.31 76.88 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.908 179.879 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -59.05 -40.74 86.01 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.793 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . . . . . . . . . 27.3 t -74.45 -46.01 44.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 116.107 -0.497 . . . . 0.0 111.076 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -58.69 -31.86 68.62 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.738 179.707 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -80.13 -41.19 25.91 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.457 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -64.07 -44.89 91.03 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.243 179.528 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -62.15 -32.23 72.82 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.443 179.536 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.95 -39.5 87.3 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.501 179.592 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.28 -31.29 71.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.455 179.525 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.4 -36.31 81.04 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.614 179.765 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -79.99 -34.86 38.18 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.786 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -56.32 -46.46 79.87 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.92 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -57.38 -35.57 70.16 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.943 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 17.4 m0 -64.17 -38.21 90.25 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.262 -0.426 . . . . 0.0 110.822 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ALA . . . . . . . . . . . . . . . -65.43 -31.7 72.93 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.937 179.841 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -72.72 -44.72 61.35 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.145 -0.479 . . . . 0.0 110.023 179.537 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -69.58 -28.31 65.86 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.789 179.646 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -61.75 122.56 15.65 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-O 120.975 0.417 . . . . 0.0 110.847 179.871 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 CA-C-N 116.335 -0.393 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_