data_2fbu_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 2fbu _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 ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 pp . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' H' H ' 2' ' ' LEU . . . . . 0.474 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.2 OUTLIER -161.22 -64.97 0.06 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.349 179.922 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.56 -18.57 0.11 Allowed Glycine 0 CA--C 1.525 0.7 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' H' H ' 4' ' ' ASP . . . . . 0.474 ' N ' ' O ' ' H' ' 2' ' ' LEU . 37.6 t70 -85.69 -38.05 18.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.914 0.388 . . . . 0.0 110.297 179.677 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' H' H ' 5' ' ' PHE . . . . . 0.473 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -53.73 -57.25 11.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.177 179.723 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -48.63 -47.34 40.28 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.401 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 45.6 mtm180 -67.6 -53.6 26.74 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.486 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 22.2 pttm -174.96 132.19 0.32 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.568 179.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 13.6 t -79.0 -26.93 43.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.534 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 15.3 tptp . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.391 179.993 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 13.7 mt . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.395 -0.595 . . . . 0.0 109.395 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' H' H ' 2' ' ' LEU . . . . . 0.544 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -142.83 -65.08 0.4 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.86 -20.67 0.24 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' H' H ' 4' ' ' ASP . . . . . 0.436 ' N ' ' C ' ' H' ' 2' ' ' LEU . 32.2 t70 -86.18 -24.99 25.91 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.853 0.358 . . . . 0.0 110.612 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' H' H ' 5' ' ' PHE . . . . . 0.544 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -70.66 -59.35 2.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.204 179.875 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' H' H ' 6' ' ' PHE . . . . . 0.472 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 9.9 m-85 -50.48 -39.45 48.32 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.112 179.829 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 16.3 mmt180 -50.47 -54.05 25.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.478 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' H' H ' 8' ' ' LYS . . . . . 0.416 ' O ' ' O ' ' H' ' 5' ' ' PHE . 41.5 pttt -93.76 144.85 25.04 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.557 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 2.5 p -82.77 -49.55 9.62 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.461 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.29 179.933 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' H' H ' 1' ' ' LEU . . . . . 0.411 ' CD2' ' H ' ' H' ' 2' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 N-CA-C 109.142 -0.688 . . . . 0.0 109.142 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' H' H ' 2' ' ' LEU . . . . . 0.491 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.3 OUTLIER -75.55 -64.48 1.06 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.331 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.54 -18.17 0.1 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.913 -0.875 . . . . 0.0 110.913 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' H' H ' 4' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.5 m-20 -86.12 -34.02 20.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.879 0.371 . . . . 0.0 110.51 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' H' H ' 5' ' ' PHE . . . . . 0.491 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.7 t80 -56.23 -57.17 13.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.364 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -48.48 -29.18 3.87 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.521 -179.83 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' H' H ' 7' ' ' ARG . . . . . 0.586 ' O ' ' C ' ' H' ' 8' ' ' LYS . 10.0 mtm180 -83.35 -13.74 54.38 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.615 179.885 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' H' H ' 8' ' ' LYS . . . . . 0.586 ' C ' ' O ' ' H' ' 7' ' ' ARG . 14.1 pttp -1.84 112.98 0.01 OUTLIER 'General case' 0 N--CA 1.468 0.462 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.941 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' H' H ' 9' ' ' SER . . . . . 0.422 ' OG ' ' N ' ' H' ' 10' ' ' LYS . 4.7 p -58.09 -53.59 56.49 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.631 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' H' H ' 10' ' ' LYS . . . . . 0.566 ' NZ ' ' O ' ' H' ' 10' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.27 0 CA-C-O 121.152 0.501 . . . . 0.0 110.062 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' H' H ' 1' ' ' LEU . . . . . 0.445 ' O ' ' CB ' ' H' ' 4' ' ' ASP . 7.1 tp . . . . . 0 N--CA 1.49 1.551 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' H' H ' 2' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.3 OUTLIER -40.45 -61.3 0.94 Allowed 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.585 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.29 -17.59 0.08 OUTLIER Glycine 0 CA--C 1.525 0.707 0 N-CA-C 111.169 -0.772 . . . . 0.0 111.169 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' H' H ' 4' ' ' ASP . . . . . 0.483 ' N ' ' O ' ' H' ' 2' ' ' LEU . 24.6 t0 -77.61 -35.08 53.17 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.382 179.851 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' H' H ' 5' ' ' PHE . . . . . 0.458 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.3 t80 -63.13 -59.37 4.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.349 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 10.3 m-85 -50.39 -46.71 56.32 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.552 -179.915 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' H' H ' 7' ' ' ARG . . . . . 0.666 HH11 ' CG ' ' H' ' 7' ' ' ARG . 3.1 mtt-85 -63.03 -31.47 72.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.312 -0.403 . . . . 0.0 110.6 -179.869 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 15.4 ptmt -158.89 126.25 4.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.614 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 7.9 t -78.33 -49.83 12.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.618 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 17.9 tptm . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.552 -179.934 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' H' H ' 1' ' ' LEU . . . . . 0.473 ' H2 ' ' CD2' ' H' ' 1' ' ' LEU . 4.1 mm? . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' H' H ' 2' ' ' LEU . . . . . 0.49 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -165.91 -65.05 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.389 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.45 -17.42 0.08 OUTLIER Glycine 0 CA--C 1.525 0.712 0 N-CA-C 110.872 -0.891 . . . . 0.0 110.872 -179.876 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' H' H ' 4' ' ' ASP . . . . . 0.489 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.4 m-20 -82.77 -36.77 25.39 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.865 0.364 . . . . 0.0 110.278 179.752 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' H' H ' 5' ' ' PHE . . . . . 0.49 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.4 t80 -55.55 -57.47 11.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.203 179.729 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' H' H ' 6' ' ' PHE . . . . . 0.483 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 32.4 m-85 -48.66 -36.06 15.16 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.471 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' H' H ' 7' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' H' ' 8' ' ' LYS . 93.3 mtt180 -75.26 -13.84 60.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.797 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' H' H ' 8' ' ' LYS . . . . . 0.459 ' HD3' ' H ' ' H' ' 9' ' ' SER . 0.8 OUTLIER 74.69 144.34 0.08 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.245 -179.928 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' H' H ' 9' ' ' SER . . . . . 0.459 ' H ' ' HD3' ' H' ' 8' ' ' LYS . 3.9 p -46.77 -47.99 20.66 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.597 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.257 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 pp . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' H' H ' 2' ' ' LEU . . . . . 0.474 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.2 OUTLIER -161.22 -64.97 0.06 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.349 179.922 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.56 -18.57 0.11 Allowed Glycine 0 CA--C 1.525 0.7 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 4' ' ' ASP . . . . . 0.474 ' N ' ' O ' ' H' ' 2' ' ' LEU . 37.6 t70 -85.69 -38.05 18.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.914 0.388 . . . . 0.0 110.297 179.677 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' H' H ' 5' ' ' PHE . . . . . 0.473 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -53.73 -57.25 11.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.177 179.723 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -48.63 -47.34 40.28 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.401 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 45.6 mtm180 -67.6 -53.6 26.74 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.486 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 22.2 pttm -174.96 132.19 0.32 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.568 179.878 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 13.6 t -79.0 -26.93 43.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.534 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 15.3 tptp -169.8 -66.99 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -76.57 -118.38 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.555 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 18.4 mttp . . . . . 0 C--O 1.221 -0.443 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.334 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 13.7 mt . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.395 -0.595 . . . . 0.0 109.395 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' H' H ' 2' ' ' LEU . . . . . 0.544 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -142.83 -65.08 0.4 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.86 -20.67 0.24 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' H' H ' 4' ' ' ASP . . . . . 0.436 ' N ' ' C ' ' H' ' 2' ' ' LEU . 32.2 t70 -86.18 -24.99 25.91 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.853 0.358 . . . . 0.0 110.612 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' H' H ' 5' ' ' PHE . . . . . 0.544 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -70.66 -59.35 2.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.204 179.875 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' H' H ' 6' ' ' PHE . . . . . 0.472 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 9.9 m-85 -50.48 -39.45 48.32 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.112 179.829 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 16.3 mmt180 -50.47 -54.05 25.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.478 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' H' H ' 8' ' ' LYS . . . . . 0.416 ' O ' ' O ' ' H' ' 5' ' ' PHE . 41.5 pttt -93.76 144.85 25.04 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.557 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 2.5 p -82.77 -49.55 9.62 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.461 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? -168.91 65.04 0.06 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.29 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -78.69 -118.42 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.43 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' H' H ' 12' ' ' LYS . . . . . 0.416 ' CB ' ' NZ ' ' H' ' 12' ' ' LYS . 0.4 OUTLIER . . . . . 0 C--O 1.22 -0.482 0 CA-C-O 118.026 -0.988 . . . . 0.0 110.683 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' H' H ' 1' ' ' LEU . . . . . 0.411 ' CD2' ' H ' ' H' ' 2' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 N-CA-C 109.142 -0.688 . . . . 0.0 109.142 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' H' H ' 2' ' ' LEU . . . . . 0.491 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.3 OUTLIER -75.55 -64.48 1.06 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.331 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.54 -18.17 0.1 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.913 -0.875 . . . . 0.0 110.913 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' H' H ' 4' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.5 m-20 -86.12 -34.02 20.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.879 0.371 . . . . 0.0 110.51 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' H' H ' 5' ' ' PHE . . . . . 0.491 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.7 t80 -56.23 -57.17 13.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.364 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -48.48 -29.18 3.87 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.521 -179.83 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' H' H ' 7' ' ' ARG . . . . . 0.586 ' O ' ' C ' ' H' ' 8' ' ' LYS . 10.0 mtm180 -83.35 -13.74 54.38 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.615 179.885 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' H' H ' 8' ' ' LYS . . . . . 0.586 ' C ' ' O ' ' H' ' 7' ' ' ARG . 14.1 pttp -1.84 112.98 0.01 OUTLIER 'General case' 0 N--CA 1.468 0.462 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.941 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' H' H ' 9' ' ' SER . . . . . 0.422 ' OG ' ' N ' ' H' ' 10' ' ' LYS . 4.7 p -58.09 -53.59 56.49 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.631 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' H' H ' 10' ' ' LYS . . . . . 0.566 ' NZ ' ' O ' ' H' ' 10' ' ' LYS . 0.0 OUTLIER 74.58 74.18 0.11 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.152 0.501 . . . . 0.0 110.062 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 47.1 mm-40 -78.23 -111.0 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.6 -179.874 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 16.6 pttp . . . . . 0 C--O 1.221 -0.443 0 CA-C-O 117.969 -1.015 . . . . 0.0 110.585 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' H' H ' 1' ' ' LEU . . . . . 0.445 ' O ' ' CB ' ' H' ' 4' ' ' ASP . 7.1 tp . . . . . 0 N--CA 1.49 1.551 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' H' H ' 2' ' ' LEU . . . . . 0.483 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.3 OUTLIER -40.45 -61.3 0.94 Allowed 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.585 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.29 -17.59 0.08 OUTLIER Glycine 0 CA--C 1.525 0.707 0 N-CA-C 111.169 -0.772 . . . . 0.0 111.169 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' H' H ' 4' ' ' ASP . . . . . 0.483 ' N ' ' O ' ' H' ' 2' ' ' LEU . 24.6 t0 -77.61 -35.08 53.17 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.382 179.851 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' H' H ' 5' ' ' PHE . . . . . 0.458 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.3 t80 -63.13 -59.37 4.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.349 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 10.3 m-85 -50.39 -46.71 56.32 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.552 -179.915 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' H' H ' 7' ' ' ARG . . . . . 0.666 HH11 ' CG ' ' H' ' 7' ' ' ARG . 3.1 mtt-85 -63.03 -31.47 72.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.312 -0.403 . . . . 0.0 110.6 -179.869 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 15.4 ptmt -158.89 126.25 4.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.614 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 7.9 t -78.33 -49.83 12.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.618 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 17.9 tptm -155.6 -75.38 0.1 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.552 -179.934 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' H' H ' 11' ' ' GLU . . . . . 0.56 ' H ' ' CD ' ' H' ' 11' ' ' GLU . 11.9 mp0 -63.53 -151.08 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.588 -179.906 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 41.6 mtmt . . . . . 0 C--O 1.22 -0.468 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.545 -179.965 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' H' H ' 1' ' ' LEU . . . . . 0.473 ' H2 ' ' CD2' ' H' ' 1' ' ' LEU . 4.1 mm? . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' H' H ' 2' ' ' LEU . . . . . 0.49 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -165.91 -65.05 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.389 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.45 -17.42 0.08 OUTLIER Glycine 0 CA--C 1.525 0.712 0 N-CA-C 110.872 -0.891 . . . . 0.0 110.872 -179.876 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' H' H ' 4' ' ' ASP . . . . . 0.489 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.4 m-20 -82.77 -36.77 25.39 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.865 0.364 . . . . 0.0 110.278 179.752 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' H' H ' 5' ' ' PHE . . . . . 0.49 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.4 t80 -55.55 -57.47 11.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.203 179.729 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' H' H ' 6' ' ' PHE . . . . . 0.483 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 32.4 m-85 -48.66 -36.06 15.16 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.471 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' H' H ' 7' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' H' ' 8' ' ' LYS . 93.3 mtt180 -75.26 -13.84 60.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.797 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' H' H ' 8' ' ' LYS . . . . . 0.459 ' HD3' ' H ' ' H' ' 9' ' ' SER . 0.8 OUTLIER 74.69 144.34 0.08 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.245 -179.928 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' H' H ' 9' ' ' SER . . . . . 0.459 ' H ' ' HD3' ' H' ' 8' ' ' LYS . 3.9 p -46.77 -47.99 20.66 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.597 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 73.42 71.53 0.12 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.257 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' H' H ' 11' ' ' GLU . . . . . 0.414 ' CG ' ' H ' ' H' ' 12' ' ' LYS . 22.7 tt0 -83.49 -132.16 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.456 179.858 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' H' H ' 12' ' ' LYS . . . . . 0.414 ' H ' ' CG ' ' H' ' 11' ' ' GLU . 0.1 OUTLIER . . . . . 0 C--O 1.22 -0.462 0 CA-C-O 117.971 -1.014 . . . . 0.0 110.51 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 pp . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' H' H ' 2' ' ' LEU . . . . . 0.474 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.2 OUTLIER -161.22 -64.97 0.06 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.349 179.922 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.56 -18.57 0.11 Allowed Glycine 0 CA--C 1.525 0.7 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' H' H ' 4' ' ' ASP . . . . . 0.474 ' N ' ' O ' ' H' ' 2' ' ' LEU . 37.6 t70 -85.69 -38.05 18.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.914 0.388 . . . . 0.0 110.297 179.677 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' H' H ' 5' ' ' PHE . . . . . 0.473 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -53.73 -57.25 11.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.177 179.723 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -48.63 -47.34 40.28 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.401 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 45.6 mtm180 -67.6 -53.6 26.74 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.486 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 22.2 pttm -174.96 132.19 0.32 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.568 179.878 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 13.6 t -79.0 -26.93 43.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.534 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 15.3 tptp . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.391 179.993 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 13.7 mt . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.395 -0.595 . . . . 0.0 109.395 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' H' H ' 2' ' ' LEU . . . . . 0.544 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -142.83 -65.08 0.4 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.86 -20.67 0.24 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' H' H ' 4' ' ' ASP . . . . . 0.436 ' N ' ' C ' ' H' ' 2' ' ' LEU . 32.2 t70 -86.18 -24.99 25.91 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.853 0.358 . . . . 0.0 110.612 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' H' H ' 5' ' ' PHE . . . . . 0.544 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -70.66 -59.35 2.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.204 179.875 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' H' H ' 6' ' ' PHE . . . . . 0.472 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 9.9 m-85 -50.48 -39.45 48.32 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.112 179.829 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 16.3 mmt180 -50.47 -54.05 25.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.478 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' H' H ' 8' ' ' LYS . . . . . 0.416 ' O ' ' O ' ' H' ' 5' ' ' PHE . 41.5 pttt -93.76 144.85 25.04 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.557 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 2.5 p -82.77 -49.55 9.62 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.461 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.29 179.933 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' H' H ' 1' ' ' LEU . . . . . 0.71 HD23 ' H ' ' H' ' 2' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 N-CA-C 109.142 -0.688 . . . . 0.0 109.142 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' H' H ' 2' ' ' LEU . . . . . 0.71 ' H ' HD23 ' H' ' 1' ' ' LEU . 0.3 OUTLIER -75.55 -64.48 1.06 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.331 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.54 -18.17 0.1 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.913 -0.875 . . . . 0.0 110.913 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' H' H ' 4' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.5 m-20 -86.12 -34.02 20.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.879 0.371 . . . . 0.0 110.51 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' H' H ' 5' ' ' PHE . . . . . 0.491 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.7 t80 -56.23 -57.17 13.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.364 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -48.48 -29.18 3.87 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.521 -179.83 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' H' H ' 7' ' ' ARG . . . . . 0.586 ' O ' ' C ' ' H' ' 8' ' ' LYS . 10.0 mtm180 -83.35 -13.74 54.38 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.615 179.885 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' H' H ' 8' ' ' LYS . . . . . 0.586 ' C ' ' O ' ' H' ' 7' ' ' ARG . 14.1 pttp -1.84 112.98 0.01 OUTLIER 'General case' 0 N--CA 1.468 0.462 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.941 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' H' H ' 9' ' ' SER . . . . . 0.422 ' OG ' ' N ' ' H' ' 10' ' ' LYS . 4.7 p -58.09 -53.59 56.49 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.631 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' H' H ' 10' ' ' LYS . . . . . 0.501 ' O ' ' NZ ' ' H' ' 10' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.27 0 CA-C-O 121.152 0.501 . . . . 0.0 110.062 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' H' H ' 1' ' ' LEU . . . . . 0.445 ' O ' ' CB ' ' H' ' 4' ' ' ASP . 7.1 tp . . . . . 0 N--CA 1.49 1.551 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' H' H ' 2' ' ' LEU . . . . . 0.498 ' O ' HD13 ' H' ' 2' ' ' LEU . 0.3 OUTLIER -40.45 -61.3 0.94 Allowed 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.585 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.29 -17.59 0.08 OUTLIER Glycine 0 CA--C 1.525 0.707 0 N-CA-C 111.169 -0.772 . . . . 0.0 111.169 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' H' H ' 4' ' ' ASP . . . . . 0.483 ' N ' ' O ' ' H' ' 2' ' ' LEU . 24.6 t0 -77.61 -35.08 53.17 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.382 179.851 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' H' H ' 5' ' ' PHE . . . . . 0.458 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.3 t80 -63.13 -59.37 4.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.349 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 10.3 m-85 -50.39 -46.71 56.32 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.552 -179.915 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' H' H ' 7' ' ' ARG . . . . . 0.678 ' CG ' HH11 ' H' ' 7' ' ' ARG . 3.1 mtt-85 -63.03 -31.47 72.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.312 -0.403 . . . . 0.0 110.6 -179.869 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 15.4 ptmt -158.89 126.25 4.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.614 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 7.9 t -78.33 -49.83 12.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.618 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 17.9 tptm . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.552 -179.934 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' H' H ' 1' ' ' LEU . . . . . 0.464 HD22 ' N ' ' H' ' 1' ' ' LEU . 4.1 mm? . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' H' H ' 2' ' ' LEU . . . . . 0.49 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -165.91 -65.05 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.389 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.45 -17.42 0.08 OUTLIER Glycine 0 CA--C 1.525 0.712 0 N-CA-C 110.872 -0.891 . . . . 0.0 110.872 -179.876 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' H' H ' 4' ' ' ASP . . . . . 0.489 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.4 m-20 -82.77 -36.77 25.39 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.865 0.364 . . . . 0.0 110.278 179.752 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' H' H ' 5' ' ' PHE . . . . . 0.49 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.4 t80 -55.55 -57.47 11.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.203 179.729 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' H' H ' 6' ' ' PHE . . . . . 0.483 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 32.4 m-85 -48.66 -36.06 15.16 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.471 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' H' H ' 7' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' H' ' 8' ' ' LYS . 93.3 mtt180 -75.26 -13.84 60.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.797 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' H' H ' 8' ' ' LYS . . . . . 0.481 ' HD3' ' H ' ' H' ' 9' ' ' SER . 0.8 OUTLIER 74.69 144.34 0.08 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.245 -179.928 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' H' H ' 9' ' ' SER . . . . . 0.481 ' H ' ' HD3' ' H' ' 8' ' ' LYS . 3.9 p -46.77 -47.99 20.66 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.597 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.257 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 pp . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' H' H ' 2' ' ' LEU . . . . . 0.474 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.2 OUTLIER -161.22 -64.97 0.06 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.349 179.922 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.56 -18.57 0.11 Allowed Glycine 0 CA--C 1.525 0.7 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 4' ' ' ASP . . . . . 0.474 ' N ' ' O ' ' H' ' 2' ' ' LEU . 37.6 t70 -85.69 -38.05 18.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.914 0.388 . . . . 0.0 110.297 179.677 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' H' H ' 5' ' ' PHE . . . . . 0.473 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -53.73 -57.25 11.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.177 179.723 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -48.63 -47.34 40.28 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.401 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 45.6 mtm180 -67.6 -53.6 26.74 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.486 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 22.2 pttm -174.96 132.19 0.32 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.568 179.878 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 13.6 t -79.0 -26.93 43.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.534 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 15.3 tptp -169.8 -66.99 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -76.57 -118.38 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.555 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 18.4 mttp . . . . . 0 C--O 1.221 -0.443 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.334 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 13.7 mt . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.395 -0.595 . . . . 0.0 109.395 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' H' H ' 2' ' ' LEU . . . . . 0.544 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -142.83 -65.08 0.4 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.86 -20.67 0.24 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' H' H ' 4' ' ' ASP . . . . . 0.436 ' N ' ' C ' ' H' ' 2' ' ' LEU . 32.2 t70 -86.18 -24.99 25.91 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.853 0.358 . . . . 0.0 110.612 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' H' H ' 5' ' ' PHE . . . . . 0.544 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -70.66 -59.35 2.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.204 179.875 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' H' H ' 6' ' ' PHE . . . . . 0.472 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 9.9 m-85 -50.48 -39.45 48.32 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.112 179.829 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 16.3 mmt180 -50.47 -54.05 25.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.478 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' H' H ' 8' ' ' LYS . . . . . 0.416 ' O ' ' O ' ' H' ' 5' ' ' PHE . 41.5 pttt -93.76 144.85 25.04 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.557 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 2.5 p -82.77 -49.55 9.62 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.461 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? -168.91 65.04 0.06 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.29 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -78.69 -118.42 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.43 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' H' H ' 12' ' ' LYS . . . . . 0.416 ' NZ ' ' CB ' ' H' ' 12' ' ' LYS . 0.4 OUTLIER . . . . . 0 C--O 1.22 -0.482 0 CA-C-O 118.026 -0.988 . . . . 0.0 110.683 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' H' H ' 1' ' ' LEU . . . . . 0.71 HD23 ' H ' ' H' ' 2' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 N-CA-C 109.142 -0.688 . . . . 0.0 109.142 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' H' H ' 2' ' ' LEU . . . . . 0.71 ' H ' HD23 ' H' ' 1' ' ' LEU . 0.3 OUTLIER -75.55 -64.48 1.06 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.331 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.54 -18.17 0.1 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.913 -0.875 . . . . 0.0 110.913 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' H' H ' 4' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.5 m-20 -86.12 -34.02 20.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.879 0.371 . . . . 0.0 110.51 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' H' H ' 5' ' ' PHE . . . . . 0.491 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.7 t80 -56.23 -57.17 13.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.364 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -48.48 -29.18 3.87 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.521 -179.83 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' H' H ' 7' ' ' ARG . . . . . 0.586 ' O ' ' C ' ' H' ' 8' ' ' LYS . 10.0 mtm180 -83.35 -13.74 54.38 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.615 179.885 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' H' H ' 8' ' ' LYS . . . . . 0.586 ' C ' ' O ' ' H' ' 7' ' ' ARG . 14.1 pttp -1.84 112.98 0.01 OUTLIER 'General case' 0 N--CA 1.468 0.462 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.941 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' H' H ' 9' ' ' SER . . . . . 0.422 ' OG ' ' N ' ' H' ' 10' ' ' LYS . 4.7 p -58.09 -53.59 56.49 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.631 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' H' H ' 10' ' ' LYS . . . . . 0.501 ' O ' ' NZ ' ' H' ' 10' ' ' LYS . 0.0 OUTLIER 74.58 74.18 0.11 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.152 0.501 . . . . 0.0 110.062 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 47.1 mm-40 -78.23 -111.0 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.6 -179.874 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 16.6 pttp . . . . . 0 C--O 1.221 -0.443 0 CA-C-O 117.969 -1.015 . . . . 0.0 110.585 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' H' H ' 1' ' ' LEU . . . . . 0.445 ' O ' ' CB ' ' H' ' 4' ' ' ASP . 7.1 tp . . . . . 0 N--CA 1.49 1.551 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' H' H ' 2' ' ' LEU . . . . . 0.498 ' O ' HD13 ' H' ' 2' ' ' LEU . 0.3 OUTLIER -40.45 -61.3 0.94 Allowed 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.585 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.29 -17.59 0.08 OUTLIER Glycine 0 CA--C 1.525 0.707 0 N-CA-C 111.169 -0.772 . . . . 0.0 111.169 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' H' H ' 4' ' ' ASP . . . . . 0.483 ' N ' ' O ' ' H' ' 2' ' ' LEU . 24.6 t0 -77.61 -35.08 53.17 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.382 179.851 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' H' H ' 5' ' ' PHE . . . . . 0.458 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.3 t80 -63.13 -59.37 4.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.349 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 10.3 m-85 -50.39 -46.71 56.32 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.552 -179.915 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' H' H ' 7' ' ' ARG . . . . . 0.678 ' CG ' HH11 ' H' ' 7' ' ' ARG . 3.1 mtt-85 -63.03 -31.47 72.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.312 -0.403 . . . . 0.0 110.6 -179.869 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 15.4 ptmt -158.89 126.25 4.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.614 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 7.9 t -78.33 -49.83 12.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.618 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 17.9 tptm -155.6 -75.38 0.1 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.552 -179.934 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' H' H ' 11' ' ' GLU . . . . . 0.626 ' CD ' ' H ' ' H' ' 11' ' ' GLU . 11.9 mp0 -63.53 -151.08 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.588 -179.906 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 41.6 mtmt . . . . . 0 C--O 1.22 -0.468 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.545 -179.965 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' H' H ' 1' ' ' LEU . . . . . 0.464 HD22 ' N ' ' H' ' 1' ' ' LEU . 4.1 mm? . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' H' H ' 2' ' ' LEU . . . . . 0.49 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -165.91 -65.05 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.389 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.45 -17.42 0.08 OUTLIER Glycine 0 CA--C 1.525 0.712 0 N-CA-C 110.872 -0.891 . . . . 0.0 110.872 -179.876 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' H' H ' 4' ' ' ASP . . . . . 0.489 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.4 m-20 -82.77 -36.77 25.39 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.865 0.364 . . . . 0.0 110.278 179.752 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' H' H ' 5' ' ' PHE . . . . . 0.49 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.4 t80 -55.55 -57.47 11.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.203 179.729 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' H' H ' 6' ' ' PHE . . . . . 0.483 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 32.4 m-85 -48.66 -36.06 15.16 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.471 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' H' H ' 7' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' H' ' 8' ' ' LYS . 93.3 mtt180 -75.26 -13.84 60.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.797 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' H' H ' 8' ' ' LYS . . . . . 0.481 ' HD3' ' H ' ' H' ' 9' ' ' SER . 0.8 OUTLIER 74.69 144.34 0.08 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.245 -179.928 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' H' H ' 9' ' ' SER . . . . . 0.481 ' H ' ' HD3' ' H' ' 8' ' ' LYS . 3.9 p -46.77 -47.99 20.66 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.597 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 73.42 71.53 0.12 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.257 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -83.49 -132.16 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.456 179.858 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.22 -0.462 0 CA-C-O 117.971 -1.014 . . . . 0.0 110.51 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 pp . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' H' H ' 2' ' ' LEU . . . . . 0.474 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.2 OUTLIER -161.22 -64.97 0.06 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.349 179.922 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.56 -18.57 0.11 Allowed Glycine 0 CA--C 1.525 0.7 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' H' H ' 4' ' ' ASP . . . . . 0.474 ' N ' ' O ' ' H' ' 2' ' ' LEU . 37.6 t70 -85.69 -38.05 18.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.914 0.388 . . . . 0.0 110.297 179.677 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' H' H ' 5' ' ' PHE . . . . . 0.473 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -53.73 -57.25 11.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.177 179.723 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -48.63 -47.34 40.28 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.401 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 45.6 mtm180 -67.6 -53.6 26.74 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.486 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 22.2 pttm -174.96 132.19 0.32 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.568 179.878 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 13.6 t -79.0 -26.93 43.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.534 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 15.3 tptp . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.391 179.993 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 13.7 mt . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.395 -0.595 . . . . 0.0 109.395 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' H' H ' 2' ' ' LEU . . . . . 0.544 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -142.83 -65.08 0.4 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.86 -20.67 0.24 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' H' H ' 4' ' ' ASP . . . . . 0.436 ' N ' ' C ' ' H' ' 2' ' ' LEU . 32.2 t70 -86.18 -24.99 25.91 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.853 0.358 . . . . 0.0 110.612 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' H' H ' 5' ' ' PHE . . . . . 0.544 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -70.66 -59.35 2.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.204 179.875 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' H' H ' 6' ' ' PHE . . . . . 0.472 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 9.9 m-85 -50.48 -39.45 48.32 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.112 179.829 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 16.3 mmt180 -50.47 -54.05 25.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.478 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' H' H ' 8' ' ' LYS . . . . . 0.416 ' O ' ' O ' ' H' ' 5' ' ' PHE . 41.5 pttt -93.76 144.85 25.04 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.557 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 2.5 p -82.77 -49.55 9.62 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.461 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.29 179.933 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' H' H ' 1' ' ' LEU . . . . . 0.71 HD23 ' H ' ' H' ' 2' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 N-CA-C 109.142 -0.688 . . . . 0.0 109.142 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' H' H ' 2' ' ' LEU . . . . . 0.71 ' H ' HD23 ' H' ' 1' ' ' LEU . 0.3 OUTLIER -75.55 -64.48 1.06 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.331 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.54 -18.17 0.1 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.913 -0.875 . . . . 0.0 110.913 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' H' H ' 4' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.5 m-20 -86.12 -34.02 20.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.879 0.371 . . . . 0.0 110.51 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' H' H ' 5' ' ' PHE . . . . . 0.491 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.7 t80 -56.23 -57.17 13.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.364 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -48.48 -29.18 3.87 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.521 -179.83 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' H' H ' 7' ' ' ARG . . . . . 0.586 ' O ' ' C ' ' H' ' 8' ' ' LYS . 10.0 mtm180 -83.35 -13.74 54.38 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.615 179.885 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' H' H ' 8' ' ' LYS . . . . . 0.586 ' C ' ' O ' ' H' ' 7' ' ' ARG . 14.1 pttp -1.84 112.98 0.01 OUTLIER 'General case' 0 N--CA 1.468 0.462 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.941 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' H' H ' 9' ' ' SER . . . . . 0.422 ' OG ' ' N ' ' H' ' 10' ' ' LYS . 4.7 p -58.09 -53.59 56.49 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.631 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' H' H ' 10' ' ' LYS . . . . . 0.501 ' O ' ' NZ ' ' H' ' 10' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.33 -0.27 0 CA-C-O 121.152 0.501 . . . . 0.0 110.062 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' H' H ' 1' ' ' LEU . . . . . 0.445 ' O ' ' CB ' ' H' ' 4' ' ' ASP . 7.1 tp . . . . . 0 N--CA 1.49 1.551 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' H' H ' 2' ' ' LEU . . . . . 0.498 ' O ' HD13 ' H' ' 2' ' ' LEU . 0.3 OUTLIER -40.45 -61.3 0.94 Allowed 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.585 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.29 -17.59 0.08 OUTLIER Glycine 0 CA--C 1.525 0.707 0 N-CA-C 111.169 -0.772 . . . . 0.0 111.169 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' H' H ' 4' ' ' ASP . . . . . 0.483 ' N ' ' O ' ' H' ' 2' ' ' LEU . 24.6 t0 -77.61 -35.08 53.17 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.382 179.851 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' H' H ' 5' ' ' PHE . . . . . 0.458 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.3 t80 -63.13 -59.37 4.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.349 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 10.3 m-85 -50.39 -46.71 56.32 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.552 -179.915 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' H' H ' 7' ' ' ARG . . . . . 0.678 ' CG ' HH11 ' H' ' 7' ' ' ARG . 3.1 mtt-85 -63.03 -31.47 72.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.312 -0.403 . . . . 0.0 110.6 -179.869 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 15.4 ptmt -158.89 126.25 4.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.614 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 7.9 t -78.33 -49.83 12.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.618 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 17.9 tptm . . . . . 0 C--N 1.33 -0.247 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.552 -179.934 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' H' H ' 1' ' ' LEU . . . . . 0.464 HD22 ' N ' ' H' ' 1' ' ' LEU . 4.1 mm? . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' H' H ' 2' ' ' LEU . . . . . 0.49 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -165.91 -65.05 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.389 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.45 -17.42 0.08 OUTLIER Glycine 0 CA--C 1.525 0.712 0 N-CA-C 110.872 -0.891 . . . . 0.0 110.872 -179.876 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' H' H ' 4' ' ' ASP . . . . . 0.489 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.4 m-20 -82.77 -36.77 25.39 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.865 0.364 . . . . 0.0 110.278 179.752 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' H' H ' 5' ' ' PHE . . . . . 0.49 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.4 t80 -55.55 -57.47 11.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.203 179.729 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' H' H ' 6' ' ' PHE . . . . . 0.483 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 32.4 m-85 -48.66 -36.06 15.16 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.471 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' H' H ' 7' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' H' ' 8' ' ' LYS . 93.3 mtt180 -75.26 -13.84 60.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.797 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' H' H ' 8' ' ' LYS . . . . . 0.481 ' HD3' ' H ' ' H' ' 9' ' ' SER . 0.8 OUTLIER 74.69 144.34 0.08 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.245 -179.928 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' H' H ' 9' ' ' SER . . . . . 0.481 ' H ' ' HD3' ' H' ' 8' ' ' LYS . 3.9 p -46.77 -47.99 20.66 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.597 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.257 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 2.4 pp . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.377 -0.601 . . . . 0.0 109.377 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' H' H ' 2' ' ' LEU . . . . . 0.474 ' O ' ' N ' ' H' ' 4' ' ' ASP . 0.2 OUTLIER -161.22 -64.97 0.06 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.264 -0.425 . . . . 0.0 110.349 179.922 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.56 -18.57 0.11 Allowed Glycine 0 CA--C 1.525 0.7 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 4' ' ' ASP . . . . . 0.474 ' N ' ' O ' ' H' ' 2' ' ' LEU . 37.6 t70 -85.69 -38.05 18.74 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.914 0.388 . . . . 0.0 110.297 179.677 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' H' H ' 5' ' ' PHE . . . . . 0.473 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -53.73 -57.25 11.53 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.177 179.723 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 12.4 m-85 -48.63 -47.34 40.28 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.401 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 45.6 mtm180 -67.6 -53.6 26.74 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.486 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 22.2 pttm -174.96 132.19 0.32 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.568 179.878 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 13.6 t -79.0 -26.93 43.25 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.534 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 15.3 tptp -169.8 -66.99 0.02 OUTLIER 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.391 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 16.1 mm-40 -76.57 -118.38 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.555 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 18.4 mttp . . . . . 0 C--O 1.221 -0.443 0 CA-C-O 117.999 -1.0 . . . . 0.0 110.334 179.991 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' H' H ' 1' ' ' LEU . . . . . . . . . . . . . 13.7 mt . . . . . 0 N--CA 1.49 1.547 0 N-CA-C 109.395 -0.595 . . . . 0.0 109.395 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' H' H ' 2' ' ' LEU . . . . . 0.544 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -142.83 -65.08 0.4 Allowed 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.86 -20.67 0.24 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.845 -0.902 . . . . 0.0 110.845 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' H' H ' 4' ' ' ASP . . . . . 0.436 ' N ' ' C ' ' H' ' 2' ' ' LEU . 32.2 t70 -86.18 -24.99 25.91 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 120.853 0.358 . . . . 0.0 110.612 179.948 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' H' H ' 5' ' ' PHE . . . . . 0.544 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.2 t80 -70.66 -59.35 2.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.204 179.875 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' H' H ' 6' ' ' PHE . . . . . 0.472 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 9.9 m-85 -50.48 -39.45 48.32 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.165 -0.471 . . . . 0.0 110.112 179.829 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' H' H ' 7' ' ' ARG . . . . . . . . . . . . . 16.3 mmt180 -50.47 -54.05 25.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.478 179.85 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' H' H ' 8' ' ' LYS . . . . . 0.416 ' O ' ' O ' ' H' ' 5' ' ' PHE . 41.5 pttt -93.76 144.85 25.04 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.557 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 2.5 p -82.77 -49.55 9.62 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.461 179.927 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 4.4 tmtm? -168.91 65.04 0.06 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.29 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -78.69 -118.42 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.083 -0.508 . . . . 0.0 110.43 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' H' H ' 12' ' ' LYS . . . . . 0.416 ' NZ ' ' CB ' ' H' ' 12' ' ' LYS . 0.4 OUTLIER . . . . . 0 C--O 1.22 -0.482 0 CA-C-O 118.026 -0.988 . . . . 0.0 110.683 179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' H' H ' 1' ' ' LEU . . . . . 0.71 HD23 ' H ' ' H' ' 2' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.491 1.582 0 N-CA-C 109.142 -0.688 . . . . 0.0 109.142 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' H' H ' 2' ' ' LEU . . . . . 0.71 ' H ' HD23 ' H' ' 1' ' ' LEU . 0.3 OUTLIER -75.55 -64.48 1.06 Allowed 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.242 -0.436 . . . . 0.0 110.331 -179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.54 -18.17 0.1 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.913 -0.875 . . . . 0.0 110.913 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' H' H ' 4' ' ' ASP . . . . . 0.48 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.5 m-20 -86.12 -34.02 20.73 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-O 120.879 0.371 . . . . 0.0 110.51 179.861 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' H' H ' 5' ' ' PHE . . . . . 0.491 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.7 t80 -56.23 -57.17 13.36 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.364 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 27.2 m-85 -48.48 -29.18 3.87 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.521 -179.83 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' H' H ' 7' ' ' ARG . . . . . 0.586 ' O ' ' C ' ' H' ' 8' ' ' LYS . 10.0 mtm180 -83.35 -13.74 54.38 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.391 -0.368 . . . . 0.0 110.615 179.885 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' H' H ' 8' ' ' LYS . . . . . 0.586 ' C ' ' O ' ' H' ' 7' ' ' ARG . 14.1 pttp -1.84 112.98 0.01 OUTLIER 'General case' 0 N--CA 1.468 0.462 0 CA-C-N 115.953 -0.567 . . . . 0.0 111.941 -179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' H' H ' 9' ' ' SER . . . . . 0.422 ' OG ' ' N ' ' H' ' 10' ' ' LYS . 4.7 p -58.09 -53.59 56.49 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.038 -0.528 . . . . 0.0 110.631 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' H' H ' 10' ' ' LYS . . . . . 0.501 ' O ' ' NZ ' ' H' ' 10' ' ' LYS . 0.0 OUTLIER 74.58 74.18 0.11 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-O 121.152 0.501 . . . . 0.0 110.062 -179.919 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 47.1 mm-40 -78.23 -111.0 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.6 -179.874 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 16.6 pttp . . . . . 0 C--O 1.221 -0.443 0 CA-C-O 117.969 -1.015 . . . . 0.0 110.585 179.997 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' H' H ' 1' ' ' LEU . . . . . 0.445 ' O ' ' CB ' ' H' ' 4' ' ' ASP . 7.1 tp . . . . . 0 N--CA 1.49 1.551 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' H' H ' 2' ' ' LEU . . . . . 0.498 ' O ' HD13 ' H' ' 2' ' ' LEU . 0.3 OUTLIER -40.45 -61.3 0.94 Allowed 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.585 179.973 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.29 -17.59 0.08 OUTLIER Glycine 0 CA--C 1.525 0.707 0 N-CA-C 111.169 -0.772 . . . . 0.0 111.169 -179.65 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' H' H ' 4' ' ' ASP . . . . . 0.483 ' N ' ' O ' ' H' ' 2' ' ' LEU . 24.6 t0 -77.61 -35.08 53.17 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 120.904 0.383 . . . . 0.0 110.382 179.851 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' H' H ' 5' ' ' PHE . . . . . 0.458 ' N ' ' O ' ' H' ' 2' ' ' LEU . 2.3 t80 -63.13 -59.37 4.86 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.03 -0.532 . . . . 0.0 110.349 179.937 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' H' H ' 6' ' ' PHE . . . . . . . . . . . . . 10.3 m-85 -50.39 -46.71 56.32 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.552 -179.915 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' H' H ' 7' ' ' ARG . . . . . 0.678 ' CG ' HH11 ' H' ' 7' ' ' ARG . 3.1 mtt-85 -63.03 -31.47 72.61 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.312 -0.403 . . . . 0.0 110.6 -179.869 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' H' H ' 8' ' ' LYS . . . . . . . . . . . . . 15.4 ptmt -158.89 126.25 4.89 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.305 -0.407 . . . . 0.0 110.614 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' H' H ' 9' ' ' SER . . . . . . . . . . . . . 7.9 t -78.33 -49.83 12.89 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.618 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 17.9 tptm -155.6 -75.38 0.1 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.552 -179.934 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' H' H ' 11' ' ' GLU . . . . . 0.626 ' CD ' ' H ' ' H' ' 11' ' ' GLU . 11.9 mp0 -63.53 -151.08 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.279 -0.419 . . . . 0.0 110.588 -179.906 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 41.6 mtmt . . . . . 0 C--O 1.22 -0.468 0 CA-C-O 117.991 -1.004 . . . . 0.0 110.545 -179.965 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' H' H ' 1' ' ' LEU . . . . . 0.464 HD22 ' N ' ' H' ' 1' ' ' LEU . 4.1 mm? . . . . . 0 N--CA 1.49 1.569 0 N-CA-C 109.234 -0.654 . . . . 0.0 109.234 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' H' H ' 2' ' ' LEU . . . . . 0.49 ' O ' ' N ' ' H' ' 5' ' ' PHE . 0.2 OUTLIER -165.91 -65.05 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.389 179.983 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' H' H ' 3' ' ' GLY . . . . . . . . . . . . . . . -44.45 -17.42 0.08 OUTLIER Glycine 0 CA--C 1.525 0.712 0 N-CA-C 110.872 -0.891 . . . . 0.0 110.872 -179.876 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' H' H ' 4' ' ' ASP . . . . . 0.489 ' N ' ' O ' ' H' ' 2' ' ' LEU . 4.4 m-20 -82.77 -36.77 25.39 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.865 0.364 . . . . 0.0 110.278 179.752 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' H' H ' 5' ' ' PHE . . . . . 0.49 ' N ' ' O ' ' H' ' 2' ' ' LEU . 1.4 t80 -55.55 -57.47 11.8 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.018 -0.537 . . . . 0.0 110.203 179.729 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' H' H ' 6' ' ' PHE . . . . . 0.483 ' N ' ' CD2' ' H' ' 5' ' ' PHE . 32.4 m-85 -48.66 -36.06 15.16 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.471 179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' H' H ' 7' ' ' ARG . . . . . 0.409 ' O ' ' CB ' ' H' ' 8' ' ' LYS . 93.3 mtt180 -75.26 -13.84 60.47 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.797 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' H' H ' 8' ' ' LYS . . . . . 0.481 ' HD3' ' H ' ' H' ' 9' ' ' SER . 0.8 OUTLIER 74.69 144.34 0.08 Allowed 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.335 -0.393 . . . . 0.0 110.245 -179.928 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' H' H ' 9' ' ' SER . . . . . 0.481 ' H ' ' HD3' ' H' ' 8' ' ' LYS . 3.9 p -46.77 -47.99 20.66 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.307 -0.406 . . . . 0.0 110.597 -179.916 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' H' H ' 10' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 73.42 71.53 0.12 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.257 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' H' H ' 11' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -83.49 -132.16 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.456 179.858 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' H' H ' 12' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.22 -0.462 0 CA-C-O 117.971 -1.014 . . . . 0.0 110.51 179.986 . . . . . . . . 1 1 . 1 stop_ save_