data_1xbh_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 1xbh _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 ' 4' ' ' TYR . . . . . 0.479 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.471 0.177 . . . . 0.0 110.983 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.14 69.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 9' ' ' ALA . 1.1 t70 173.69 177.09 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 58.78 56.66 24.07 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 38.35 34.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.225 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.409 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.04 170.3 19.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.403 ' N ' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -162.22 167.5 23.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.318 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.479 ' O ' ' N ' ' A' ' 4' ' ' TYR . 35.2 tttt -170.84 166.01 7.79 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 9.1 t80 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.103 . . . . 0.0 111.003 179.978 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.465 ' N ' ' O ' ' A' ' 11' ' ' LYS . 6.1 t80 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.442 0.163 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.6 ttpp -165.25 86.69 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.283 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -159.97 166.4 30.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.98 59.15 3.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 40.64 47.26 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -149.46 169.09 21.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.422 ' CD2' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -157.42 165.57 35.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.887 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 4' ' ' TYR . 17.1 tttp -178.28 166.01 1.87 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 0.0 109.368 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.436 ' N ' ' CG ' ' A' ' 11' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.533 0.206 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -156.38 139.98 15.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 172.19 149.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.21 66.55 0.68 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.359 1.037 . . . . 0.0 110.972 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 38.99 47.53 1.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.775 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -154.85 125.26 6.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.404 ' C ' ' CD2' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -142.04 170.94 14.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 12' ' ' TYR . 13.5 ttmm -167.09 154.78 9.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.432 ' CB ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 0.0 111.031 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.433 ' O ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.452 0.168 . . . . 0.0 110.997 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.463 ' CB ' ' HB3' ' A' ' 10' ' ' LEU . 4.9 ptmm? -157.31 136.69 12.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.0 t0 178.99 146.66 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.204 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.11 67.27 0.52 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 40.07 47.85 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -155.04 121.24 5.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.463 ' HB3' ' CB ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER -138.43 171.0 15.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.44 ' O ' ' CB ' ' A' ' 12' ' ' TYR . 14.4 ttmm -166.43 155.97 11.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.231 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.44 ' CB ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.569 ' CE2' ' HB2' ' A' ' 9' ' ' ALA . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.568 0.223 . . . . 0.0 110.956 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.66 84.07 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.442 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 0.4 OUTLIER 168.96 -169.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.347 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . . . 48.62 54.7 12.72 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.58 1.175 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.4 OUTLIER 37.23 32.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 0.771 . . . . 0.0 110.283 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.569 ' HB2' ' CE2' ' A' ' 4' ' ' TYR . . . -145.49 167.97 21.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.413 HD23 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -154.38 133.87 12.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 4' ' ' TYR . 5.6 ttpt -152.47 136.96 16.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.563 1.165 . . . . 0.0 109.343 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 5.1 t80 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 110.99 -179.974 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 2.1 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.549 0.214 . . . . 0.0 110.96 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.76 79.62 0.18 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -167.15 165.17 15.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.41 56.79 2.33 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 44.03 45.25 6.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 0.812 . . . . 0.0 110.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -145.2 149.2 34.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -170.07 149.82 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.362 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 18.4 ttmm -176.77 138.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.632 ' CD1' ' N ' ' A' ' 12' ' ' TYR . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.559 0.219 . . . . 0.0 111.002 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.403 ' HA ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -89.18 124.18 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.416 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER 167.89 155.95 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.09 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 55.53 55.14 30.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.437 1.086 . . . . 0.0 110.982 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 40.75 40.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.416 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.23 127.19 3.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.45 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.6 OUTLIER -131.79 131.53 43.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 4' ' ' TYR . 3.5 ptpt -154.47 146.66 23.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.127 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.4 t80 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.997 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.486 ' CD1' ' N ' ' A' ' 5' ' ' LYS . 4.2 t80 . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.499 0.19 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.486 ' N ' ' CD1' ' A' ' 4' ' ' TYR . 1.3 ttpm? -161.62 125.87 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -166.59 142.14 4.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 8' ' ' GLU . . . 62.44 26.47 68.14 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.545 1.153 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.8 tt0 85.97 -14.92 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 0.745 . . . . 0.0 110.315 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -80.2 161.18 25.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 109.293 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -142.82 164.0 31.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.279 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.579 ' CG ' ' CE1' ' A' ' 12' ' ' TYR . 7.7 ttmm -166.01 145.76 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.579 ' CE1' ' CG ' ' A' ' 11' ' ' LYS . 6.5 m-85 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 110.972 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.515 0.198 . . . . 0.0 110.911 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -170.3 63.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.254 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t70 174.8 179.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.13 53.32 34.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.7 mp0 38.71 44.07 0.77 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.606 0.827 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -156.68 169.57 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 pp -163.24 155.94 18.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.24 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.613 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 4.2 tppt? -175.17 148.05 0.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.224 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.613 ' CD1' ' C ' ' A' ' 11' ' ' LYS . 1.3 m-85 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 111.013 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.453 0.168 . . . . 0.0 111.008 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.411 ' HA ' ' CB ' ' A' ' 10' ' ' LEU . 4.6 ttpp -175.89 46.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.344 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -150.88 179.5 8.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.187 . . . . 0.0 109.315 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 53.24 56.69 18.09 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.557 1.161 . . . . 0.0 110.962 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 38.64 37.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -163.57 169.39 18.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.411 ' CB ' ' HA ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER -158.07 169.93 23.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.492 ' O ' ' N ' ' A' ' 4' ' ' TYR . 9.0 ttmm -171.19 161.34 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 33.5 t80 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 110.938 -179.916 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.576 ' CE1' ' O ' ' A' ' 6' ' ' ASP . 1.1 t80 . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.481 0.182 . . . . 0.0 110.969 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmm -137.84 66.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.576 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 3.6 t70 176.97 -173.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.586 1.178 . . . . 0.0 109.317 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 54.53 49.16 61.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.507 1.129 . . . . 0.0 110.939 179.877 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.8 OUTLIER 38.9 33.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 0.769 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.554 ' HB2' ' CE2' ' A' ' 4' ' ' TYR . . . -152.53 165.09 36.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.345 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.427 HD11 ' CZ ' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -146.42 160.01 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.455 ' O ' ' N ' ' A' ' 4' ' ' TYR . 2.1 tppp? -174.6 120.55 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.46 ' CD1' ' N ' ' A' ' 12' ' ' TYR . 1.5 m-85 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.466 ' N ' ' O ' ' A' ' 11' ' ' LYS . 8.3 t80 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.528 0.204 . . . . 0.0 111.019 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.472 ' CG ' HD22 ' A' ' 10' ' ' LEU . 12.2 tttt -144.33 77.65 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.426 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 170.47 -161.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 1.075 . . . . 0.0 109.353 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 36.98 50.81 1.54 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.423 1.077 . . . . 0.0 110.968 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 7' ' ' GLY . 23.1 mt-10 37.25 43.61 0.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 0.751 . . . . 0.0 110.322 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.494 ' C ' ' CD1' ' A' ' 10' ' ' LEU . . . -162.44 149.42 13.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 0.0 109.251 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.494 ' CD1' ' C ' ' A' ' 9' ' ' ALA . 1.4 mp -150.23 136.28 18.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.466 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER 179.92 170.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 42.8 t80 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.963 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.42 ' HB3' ' N ' ' A' ' 11' ' ' LYS . 1.7 t80 . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.483 0.182 . . . . 0.0 110.95 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.3 ptmt -143.8 74.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.372 179.919 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 173.59 171.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 59.64 48.77 84.42 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 37.93 38.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 0.754 . . . . 0.0 110.299 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.404 ' HB2' ' CE2' ' A' ' 4' ' ' TYR . . . -159.67 141.81 13.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.1 pp -136.63 165.48 25.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.28 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.42 ' N ' ' HB3' ' A' ' 4' ' ' TYR . 0.5 OUTLIER -168.64 134.69 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.47 1.106 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.55 0.214 . . . . 0.0 110.992 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -134.17 114.74 13.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.41 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.3 OUTLIER 167.92 -177.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 39.07 49.45 2.7 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.405 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.4 mp0 38.56 42.33 0.56 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.439 0.729 . . . . 0.0 110.327 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.41 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.94 164.38 25.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.8 mp -145.46 156.89 44.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.408 ' HG2' ' N ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER 172.57 139.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.283 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.408 ' N ' ' HG2' ' A' ' 11' ' ' LYS . 2.9 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 111.061 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' TYR . . . . . 0.451 ' CD2' ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.526 0.203 . . . . 0.0 111.025 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.451 ' HA ' ' CD2' ' A' ' 10' ' ' LEU . 28.9 tttt -132.77 102.17 5.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ASP . . . . . 0.401 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 173.75 -178.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.83 46.46 67.93 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.456 1.097 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 16.1 tt0 38.6 40.44 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 110.234 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -166.09 169.62 14.32 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' LEU . . . . . 0.451 ' CD2' ' HA ' ' A' ' 5' ' ' LYS . 2.2 mt -138.47 158.1 44.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . 0.451 ' N ' ' CD2' ' A' ' 4' ' ' TYR . 8.5 tttt -172.05 161.09 5.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 77.8 m-85 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 110.949 179.991 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 2' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.475 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 2.0 mp -71.47 164.16 3.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.557 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.4 t80 -179.48 34.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.479 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER -41.77 157.18 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.983 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.14 69.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 9' ' ' ALA . 1.1 t70 173.69 177.09 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 58.78 56.66 24.07 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 38.35 34.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.225 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.409 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.04 170.3 19.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.403 ' N ' HD11 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -162.22 167.5 23.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.318 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.479 ' O ' ' N ' ' A' ' 4' ' ' TYR . 35.2 tttt -170.84 166.01 7.79 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.604 ' CE1' ' SG ' ' A' ' 13' ' ' DCY . 9.1 t80 -166.43 141.88 4.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.103 . . . . 0.0 111.003 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.604 ' SG ' ' CE1' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.412 ' O ' ' O ' ' A' ' 2' ' ' ILE . 1.8 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.47 ' O ' ' N ' ' A' ' 13' ' ' DCY . 1.3 mm 61.35 142.63 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.396 1.06 . . . . 0.0 109.332 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.55 ' O ' ' CG ' ' A' ' 3' ' ' TYR . 2.2 t80 -162.95 69.72 0.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 110.972 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.465 ' N ' ' O ' ' A' ' 11' ' ' LYS . 6.1 t80 -34.45 141.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.6 ttpp -165.25 86.69 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.283 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -159.97 166.4 30.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.98 59.15 3.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 40.64 47.26 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -149.46 169.09 21.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.422 ' CD2' ' C ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -157.42 165.57 35.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.887 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 4' ' ' TYR . 17.1 tttp -178.28 166.01 1.87 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 0.0 109.368 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.436 ' N ' ' CG ' ' A' ' 11' ' ' LYS . 0.1 OUTLIER 58.99 171.9 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 111.027 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.47 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.579 HG21 ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -109.29 138.19 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.648 ' CD1' ' O ' ' A' ' 12' ' ' TYR . 1.0 OUTLIER -162.12 74.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.052 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -51.62 145.76 8.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -156.38 139.98 15.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 172.19 149.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.21 66.55 0.68 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.359 1.037 . . . . 0.0 110.972 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 38.99 47.53 1.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.775 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -154.85 125.26 6.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.404 ' C ' ' CD2' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -142.04 170.94 14.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.474 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 13.5 ttmm -167.09 154.78 9.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.648 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 0.2 OUTLIER 69.81 171.53 0.31 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 0.0 111.031 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.53 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.559 HG21 ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -110.06 136.6 45.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.642 ' CD1' ' O ' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -160.23 76.46 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.433 ' O ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -51.22 147.39 5.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.997 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.463 ' CB ' ' HB3' ' A' ' 10' ' ' LEU . 4.9 ptmm? -157.31 136.69 12.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.0 t0 178.99 146.66 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.204 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.11 67.27 0.52 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 40.07 47.85 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -155.04 121.24 5.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.463 ' HB3' ' CB ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER -138.43 171.0 15.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.47 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 14.4 ttmm -166.43 155.97 11.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.231 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.642 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 0.2 OUTLIER 70.11 171.71 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.537 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.5 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.1 mm -124.77 148.78 29.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 3.1 t80 -163.72 26.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.938 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.569 ' CE2' ' HB2' ' A' ' 9' ' ' ALA . 0.8 OUTLIER -44.97 115.52 0.91 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.57 1.169 . . . . 0.0 110.956 -179.936 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.66 84.07 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.442 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 0.4 OUTLIER 168.96 -169.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.347 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . . . 48.62 54.7 12.72 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.58 1.175 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.4 OUTLIER 37.23 32.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 0.771 . . . . 0.0 110.283 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.569 ' HB2' ' CE2' ' A' ' 4' ' ' TYR . . . -145.49 167.97 21.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.413 HD23 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -154.38 133.87 12.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.458 ' O ' ' N ' ' A' ' 4' ' ' TYR . 5.6 ttpt -152.47 136.96 16.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.563 1.165 . . . . 0.0 109.343 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.582 ' CG ' ' N ' ' A' ' 13' ' ' DCY . 5.1 t80 -138.97 170.3 16.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.582 ' N ' ' CG ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 13' ' ' DCY . 1.9 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.565 ' HB ' ' C ' ' A' ' 13' ' ' DCY . 7.9 mm 56.69 153.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.63 ' O ' ' CG ' ' A' ' 3' ' ' TYR . 0.6 OUTLIER 175.72 63.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 -179.911 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . . . . . . . . . 2.1 t80 -49.82 151.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.96 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.76 79.62 0.18 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -167.15 165.17 15.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.41 56.79 2.33 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 44.03 45.25 6.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 0.812 . . . . 0.0 110.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -145.2 149.2 34.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -170.07 149.82 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.362 179.936 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.437 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 18.4 ttmm -176.77 138.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.632 ' CD1' ' N ' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -102.2 151.48 22.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.931 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.565 ' C ' ' HB ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.502 ' HB2' ' C ' ' A' ' 13' ' ' DCY . 3.9 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.572 ' CG2' ' N ' ' A' ' 3' ' ' TYR . 1.8 mp -123.87 168.41 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.572 ' N ' ' CG2' ' A' ' 2' ' ' ILE . 0.1 OUTLIER -22.3 90.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.944 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER -60.16 83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.175 . . . . 0.0 111.002 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 3' ' ' TYR . 0.0 OUTLIER -89.18 124.18 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.416 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER 167.89 155.95 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.09 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 55.53 55.14 30.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.437 1.086 . . . . 0.0 110.982 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 40.75 40.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.416 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.23 127.19 3.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.571 HD11 ' CD1' ' A' ' 3' ' ' TYR . 0.6 OUTLIER -131.79 131.53 43.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 4' ' ' TYR . 3.5 ptpt -154.47 146.66 23.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.127 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.405 ' HA ' ' HA ' ' A' ' 3' ' ' TYR . 3.4 t80 -41.71 102.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.997 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.527 ' C ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.442 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 16.8 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 13' ' ' DCY . 1.2 mm 60.94 140.41 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.27 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.613 ' CD1' ' O ' ' A' ' 12' ' ' TYR . 0.2 OUTLIER -149.25 63.33 1.03 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.94 179.932 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.486 ' CD1' ' N ' ' A' ' 5' ' ' LYS . 4.2 t80 -40.69 147.12 0.12 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.492 1.12 . . . . 0.0 111.023 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.486 ' N ' ' CD1' ' A' ' 4' ' ' TYR . 1.3 ttpm? -161.62 125.87 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -166.59 142.14 4.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 8' ' ' GLU . . . 62.44 26.47 68.14 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.545 1.153 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.8 tt0 85.97 -14.92 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 0.745 . . . . 0.0 110.315 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -80.2 161.18 25.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 109.293 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -142.82 164.0 31.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.279 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.579 ' CG ' ' CE1' ' A' ' 12' ' ' TYR . 7.7 ttmm -166.01 145.76 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.613 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 6.5 m-85 64.56 170.86 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 110.972 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.609 ' O ' ' CE2' ' A' ' 3' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.603 ' SG ' ' CE2' ' A' ' 3' ' ' TYR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.611 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 2.1 tp -99.68 152.12 4.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.22 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.611 ' CD1' ' O ' ' A' ' 2' ' ' ILE . 4.0 m-85 -165.52 31.52 0.05 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 111.061 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER -37.22 148.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.911 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -170.3 63.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.254 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t70 174.8 179.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.13 53.32 34.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.7 mp0 38.71 44.07 0.77 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.606 0.827 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -156.68 169.57 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 4.6 pp -163.24 155.94 18.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.24 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.613 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 4.2 tppt? -175.17 148.05 0.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.224 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.613 ' CD1' ' C ' ' A' ' 11' ' ' LYS . 1.3 m-85 -147.15 159.34 43.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 111.013 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.5 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.498 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 1.9 mp -74.77 161.46 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.572 ' CD1' ' C ' ' A' ' 3' ' ' TYR . 0.0 OUTLIER -172.3 31.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.3 OUTLIER -37.0 155.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.411 ' HA ' ' CB ' ' A' ' 10' ' ' LEU . 4.6 ttpp -175.89 46.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.344 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -150.88 179.5 8.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.187 . . . . 0.0 109.315 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 53.24 56.69 18.09 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.557 1.161 . . . . 0.0 110.962 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 38.64 37.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -163.57 169.39 18.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.411 ' CB ' ' HA ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER -158.07 169.93 23.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.492 ' O ' ' N ' ' A' ' 4' ' ' TYR . 9.0 ttmm -171.19 161.34 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.462 ' O ' ' C ' ' A' ' 13' ' ' DCY . 33.5 t80 -164.35 149.27 10.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 110.938 -179.916 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.462 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.2 m . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.41 ' N ' ' HB2' ' A' ' 13' ' ' DCY . 12.0 mm -78.02 152.0 5.32 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.373 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' TYR . 0.4 OUTLIER -160.86 25.96 0.14 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 110.937 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.576 ' CE1' ' O ' ' A' ' 6' ' ' ASP . 1.1 t80 -36.69 119.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmm -137.84 66.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.576 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 3.6 t70 176.97 -173.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.586 1.178 . . . . 0.0 109.317 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 54.53 49.16 61.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.507 1.129 . . . . 0.0 110.939 179.877 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.8 OUTLIER 38.9 33.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 0.769 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.554 ' HB2' ' CE2' ' A' ' 4' ' ' TYR . . . -152.53 165.09 36.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.345 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.427 HD11 ' CZ ' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -146.42 160.01 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.455 ' O ' ' N ' ' A' ' 4' ' ' TYR . 2.1 tppp? -174.6 120.55 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.474 ' O ' ' C ' ' A' ' 13' ' ' DCY . 1.5 m-85 -117.04 156.69 27.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.474 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.6 HG21 ' N ' ' A' ' 3' ' ' TYR . 0.4 OUTLIER -150.13 170.14 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 109.354 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.6 ' N ' HG21 ' A' ' 2' ' ' ILE . 1.5 t80 -46.83 85.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 110.999 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.575 ' N ' ' O ' ' A' ' 2' ' ' ILE . 8.3 t80 -35.17 134.16 0.28 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.472 ' CG ' HD22 ' A' ' 10' ' ' LEU . 12.2 tttt -144.33 77.65 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.315 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.426 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 170.47 -161.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 1.075 . . . . 0.0 109.353 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 36.98 50.81 1.54 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.423 1.077 . . . . 0.0 110.968 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 7' ' ' GLY . 23.1 mt-10 37.25 43.61 0.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 0.751 . . . . 0.0 110.322 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.494 ' C ' ' CD1' ' A' ' 10' ' ' LEU . . . -162.44 149.42 13.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 0.0 109.251 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.494 ' CD1' ' C ' ' A' ' 9' ' ' ALA . 1.4 mp -150.23 136.28 18.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.466 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER 179.92 170.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 42.8 t80 -71.54 103.23 2.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.414 ' HB2' ' N ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.481 ' CG1' ' HB2' ' A' ' 13' ' ' DCY . 5.1 mm -119.81 149.59 22.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.359 179.912 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.807 ' CD1' ' CE2' ' A' ' 12' ' ' TYR . 1.2 t80 -171.64 31.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.42 ' HB3' ' N ' ' A' ' 11' ' ' LYS . 1.7 t80 -48.57 128.39 14.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.3 ptmt -143.8 74.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.372 179.919 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 173.59 171.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 59.64 48.77 84.42 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 37.93 38.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 0.754 . . . . 0.0 110.299 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.404 ' HB2' ' CE2' ' A' ' 4' ' ' TYR . . . -159.67 141.81 13.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.1 pp -136.63 165.48 25.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.28 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.42 ' N ' ' HB3' ' A' ' 4' ' ' TYR . 0.5 OUTLIER -168.64 134.69 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.47 1.106 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.807 ' CE2' ' CD1' ' A' ' 3' ' ' TYR . 0.1 OUTLIER -131.2 162.49 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.489 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.423 ' N ' ' HA ' ' A' ' 13' ' ' DCY . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.559 ' O ' ' N ' ' A' ' 4' ' ' TYR . 29.4 mm -133.32 168.6 23.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.137 . . . . 0.0 109.355 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.529 ' C ' ' O ' ' A' ' 2' ' ' ILE . 25.4 t80 -26.96 89.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.097 . . . . 0.0 110.99 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.559 ' N ' ' O ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -69.87 152.18 44.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.1 tmmm? -134.17 114.74 13.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.41 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.3 OUTLIER 167.92 -177.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 39.07 49.45 2.7 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.405 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.4 mp0 38.56 42.33 0.56 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.439 0.729 . . . . 0.0 110.327 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.41 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.94 164.38 25.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 2.8 mp -145.46 156.89 44.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.338 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.468 ' HE2' ' C ' ' A' ' 13' ' ' DCY . 0.0 OUTLIER 172.57 139.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.283 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.509 ' CE2' HG21 ' A' ' 2' ' ' ILE . 2.9 m-85 -56.27 101.41 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 111.061 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.504 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.408 ' HB3' ' C ' ' A' ' 13' ' ' DCY . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.61 ' O ' ' N ' ' A' ' 4' ' ' TYR . 9.4 mm -112.37 171.47 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 0.2 OUTLIER -50.0 81.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' TYR . . . . . 0.61 ' N ' ' O ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -40.72 141.98 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.947 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.451 ' HA ' ' CD2' ' A' ' 10' ' ' LEU . 28.9 tttt -132.77 102.17 5.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.401 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 173.75 -178.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.83 46.46 67.93 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.456 1.097 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 16.1 tt0 38.6 40.44 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 110.234 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -166.09 169.62 14.32 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' LEU . . . . . 0.451 ' CD2' ' HA ' ' A' ' 5' ' ' LYS . 2.2 mt -138.47 158.1 44.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.451 ' N ' ' CD2' ' A' ' 4' ' ' TYR . 8.5 tttt -172.05 161.09 5.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.722 ' O ' ' O ' ' A' ' 13' ' ' DCY . 77.8 m-85 -73.01 129.28 37.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 110.949 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' DCY . . . . . 0.722 ' O ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.479 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.471 0.177 . . . . 0.0 110.983 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.14 69.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 9' ' ' ALA . 1.1 t70 173.69 177.09 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 58.78 56.66 24.07 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 38.35 34.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.225 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.409 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.04 170.3 19.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.647 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -162.22 167.5 23.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.318 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.535 ' N ' HD22 ' A' ' 10' ' ' LEU . 35.2 tttt -170.84 166.01 7.79 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 9.1 t80 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.103 . . . . 0.0 111.003 179.978 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.465 ' N ' ' O ' ' A' ' 11' ' ' LYS . 6.1 t80 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.442 0.163 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.6 ttpp -165.25 86.69 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.283 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -159.97 166.4 30.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.98 59.15 3.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 40.64 47.26 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -149.46 169.09 21.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.692 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -157.42 165.57 35.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.887 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.625 ' N ' HD22 ' A' ' 10' ' ' LEU . 17.1 tttp -178.28 166.01 1.87 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 0.0 109.368 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.436 ' N ' ' CG ' ' A' ' 11' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.424 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.533 0.206 . . . . 0.0 111.001 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -156.38 139.98 15.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 172.19 149.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.21 66.55 0.68 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.359 1.037 . . . . 0.0 110.972 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 38.99 47.53 1.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.775 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -154.85 125.26 6.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.44 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -142.04 170.94 14.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 12' ' ' TYR . 13.5 ttmm -167.09 154.78 9.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.432 ' CB ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 0.0 111.031 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.433 ' O ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.452 0.168 . . . . 0.0 110.997 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.464 ' CB ' ' HB3' ' A' ' 10' ' ' LEU . 4.9 ptmm? -157.31 136.69 12.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.0 t0 178.99 146.66 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.204 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.11 67.27 0.52 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 40.07 47.85 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -155.04 121.24 5.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.556 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -138.43 171.0 15.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.44 ' O ' ' CB ' ' A' ' 12' ' ' TYR . 14.4 ttmm -166.43 155.97 11.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.231 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.44 ' CB ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.485 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.568 0.223 . . . . 0.0 110.956 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.66 84.07 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.442 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 0.4 OUTLIER 168.96 -169.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.347 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . . . 48.62 54.7 12.72 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.58 1.175 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.4 OUTLIER 37.23 32.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 0.771 . . . . 0.0 110.283 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 7' ' ' GLY . . . -145.49 167.97 21.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.923 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -154.38 133.87 12.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.923 ' N ' HD22 ' A' ' 10' ' ' LEU . 5.6 ttpt -152.47 136.96 16.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.563 1.165 . . . . 0.0 109.343 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 5.1 t80 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 110.99 -179.974 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 2.1 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.549 0.214 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.76 79.62 0.18 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -167.15 165.17 15.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.41 56.79 2.33 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 44.03 45.25 6.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 0.812 . . . . 0.0 110.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -145.2 149.2 34.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.442 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.7 OUTLIER -170.07 149.82 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.362 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 18.4 ttmm -176.77 138.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.632 ' N ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.559 0.219 . . . . 0.0 111.002 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.401 ' HA ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -89.18 124.18 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.416 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER 167.89 155.95 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.09 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 55.53 55.14 30.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.437 1.086 . . . . 0.0 110.982 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 40.75 40.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.416 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.23 127.19 3.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.46 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.6 OUTLIER -131.79 131.53 43.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 4' ' ' TYR . 3.5 ptpt -154.47 146.66 23.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.127 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.4 t80 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.997 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.486 ' CD1' ' N ' ' A' ' 5' ' ' LYS . 4.2 t80 . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.499 0.19 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.486 ' N ' ' CD1' ' A' ' 4' ' ' TYR . 1.3 ttpm? -161.62 125.87 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -166.59 142.14 4.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 8' ' ' GLU . . . 62.44 26.47 68.14 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.545 1.153 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.8 tt0 85.97 -14.92 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 0.745 . . . . 0.0 110.315 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.426 ' O ' ' HA ' ' A' ' 5' ' ' LYS . . . -80.2 161.18 25.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 109.293 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -142.82 164.0 31.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.279 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.579 ' CG ' ' CE1' ' A' ' 12' ' ' TYR . 7.7 ttmm -166.01 145.76 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.579 ' CE1' ' CG ' ' A' ' 11' ' ' LYS . 6.5 m-85 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 110.972 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.515 0.198 . . . . 0.0 110.911 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -170.3 63.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.254 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t70 174.8 179.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.13 53.32 34.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.7 mp0 38.71 44.07 0.77 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.606 0.827 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -156.68 169.57 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.586 HD13 ' HE1' ' A' ' 12' ' ' TYR . 4.6 pp -163.24 155.94 18.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.24 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.613 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 4.2 tppt? -175.17 148.05 0.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.224 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.613 ' CD1' ' C ' ' A' ' 11' ' ' LYS . 1.3 m-85 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 111.013 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.453 0.168 . . . . 0.0 111.008 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.6 ttpp -175.89 46.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.344 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -150.88 179.5 8.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.187 . . . . 0.0 109.315 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 53.24 56.69 18.09 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.557 1.161 . . . . 0.0 110.962 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 38.64 37.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -163.57 169.39 18.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.626 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -158.07 169.93 23.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.626 ' N ' HD22 ' A' ' 10' ' ' LEU . 9.0 ttmm -171.19 161.34 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 33.5 t80 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 110.938 -179.916 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.576 ' CE1' ' O ' ' A' ' 6' ' ' ASP . 1.1 t80 . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.481 0.182 . . . . 0.0 110.969 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmm -137.84 66.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.576 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 3.6 t70 176.97 -173.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.586 1.178 . . . . 0.0 109.317 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 54.53 49.16 61.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.507 1.129 . . . . 0.0 110.939 179.877 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.8 OUTLIER 38.9 33.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 0.769 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -152.53 165.09 36.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.345 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.6 OUTLIER -146.42 160.01 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.455 ' O ' ' N ' ' A' ' 4' ' ' TYR . 2.1 tppp? -174.6 120.55 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.46 ' N ' ' CD1' ' A' ' 12' ' ' TYR . 1.5 m-85 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.466 ' N ' ' O ' ' A' ' 11' ' ' LYS . 8.3 t80 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.528 0.204 . . . . 0.0 111.019 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 12.2 tttt -144.33 77.65 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.315 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.426 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 170.47 -161.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 1.075 . . . . 0.0 109.353 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 36.98 50.81 1.54 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.423 1.077 . . . . 0.0 110.968 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 7' ' ' GLY . 23.1 mt-10 37.25 43.61 0.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 0.751 . . . . 0.0 110.322 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.864 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.44 149.42 13.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 0.0 109.251 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.864 HD12 ' C ' ' A' ' 9' ' ' ALA . 1.4 mp -150.23 136.28 18.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.466 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER 179.92 170.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 42.8 t80 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.963 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.427 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 1.7 t80 . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.483 0.182 . . . . 0.0 110.95 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.3 ptmt -143.8 74.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.372 179.919 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 173.59 171.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 59.64 48.77 84.42 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 37.93 38.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 0.754 . . . . 0.0 110.299 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.403 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -159.67 141.81 13.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.427 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 3.1 pp -136.63 165.48 25.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.421 ' N ' ' HB3' ' A' ' 4' ' ' TYR . 0.5 OUTLIER -168.64 134.69 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.47 1.106 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.415 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.55 0.214 . . . . 0.0 110.992 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.407 ' HB2' HD23 ' A' ' 10' ' ' LEU . 1.1 tmmm? -134.17 114.74 13.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.41 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.3 OUTLIER 167.92 -177.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 39.07 49.45 2.7 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.405 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.4 mp0 38.56 42.33 0.56 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.439 0.729 . . . . 0.0 110.327 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.44 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.94 164.38 25.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.44 HD12 ' C ' ' A' ' 9' ' ' ALA . 2.8 mp -145.46 156.89 44.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.338 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.409 ' HG2' ' N ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER 172.57 139.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.283 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.409 ' N ' ' HG2' ' A' ' 11' ' ' LYS . 2.9 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 111.061 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' TYR . . . . . 0.451 ' CD2' ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.526 0.203 . . . . 0.0 111.025 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.924 ' HA ' HD23 ' A' ' 10' ' ' LEU . 28.9 tttt -132.77 102.17 5.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ASP . . . . . 0.401 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 173.75 -178.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.83 46.46 67.93 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.456 1.097 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 16.1 tt0 38.6 40.44 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 110.234 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -166.09 169.62 14.32 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' LEU . . . . . 0.924 HD23 ' HA ' ' A' ' 5' ' ' LYS . 2.2 mt -138.47 158.1 44.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LYS . . . . . 0.451 ' N ' ' CD2' ' A' ' 4' ' ' TYR . 8.5 tttt -172.05 161.09 5.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 77.8 m-85 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 110.949 179.991 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 2' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.693 ' N ' HD12 ' A' ' 2' ' ' ILE . 2.0 mp -71.47 164.16 3.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.557 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.4 t80 -179.48 34.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.479 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER -41.77 157.18 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.983 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.14 69.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 9' ' ' ALA . 1.1 t70 173.69 177.09 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 58.78 56.66 24.07 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 38.35 34.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.225 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.409 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.04 170.3 19.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.647 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -162.22 167.5 23.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.318 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.535 ' N ' HD22 ' A' ' 10' ' ' LEU . 35.2 tttt -170.84 166.01 7.79 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.604 ' CE1' ' SG ' ' A' ' 13' ' ' DCY . 9.1 t80 -166.43 141.88 4.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.103 . . . . 0.0 111.003 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.604 ' SG ' ' CE1' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.412 ' O ' ' O ' ' A' ' 2' ' ' ILE . 1.8 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.543 ' N ' HD13 ' A' ' 2' ' ' ILE . 1.3 mm 61.35 142.63 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.396 1.06 . . . . 0.0 109.332 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.55 ' CG ' ' O ' ' A' ' 3' ' ' TYR . 2.2 t80 -162.95 69.72 0.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 110.972 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.465 ' N ' ' O ' ' A' ' 11' ' ' LYS . 6.1 t80 -34.45 141.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.6 ttpp -165.25 86.69 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.283 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -159.97 166.4 30.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.98 59.15 3.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 40.64 47.26 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -149.46 169.09 21.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.692 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -157.42 165.57 35.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.887 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.625 ' N ' HD22 ' A' ' 10' ' ' LEU . 17.1 tttp -178.28 166.01 1.87 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 0.0 109.368 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.436 ' N ' ' CG ' ' A' ' 11' ' ' LYS . 0.1 OUTLIER 58.99 171.9 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 111.027 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.47 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.724 HG23 ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -109.29 138.19 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.661 ' N ' HD12 ' A' ' 2' ' ' ILE . 1.0 OUTLIER -162.12 74.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.052 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.424 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -51.62 145.76 8.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -156.38 139.98 15.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 172.19 149.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.21 66.55 0.68 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.359 1.037 . . . . 0.0 110.972 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 38.99 47.53 1.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.775 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -154.85 125.26 6.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.44 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -142.04 170.94 14.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.491 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 13.5 ttmm -167.09 154.78 9.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.724 ' CD1' HG23 ' A' ' 2' ' ' ILE . 0.2 OUTLIER 69.81 171.53 0.31 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 0.0 111.031 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.53 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.725 HG23 ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -110.06 136.6 45.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.642 ' CD1' ' O ' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -160.23 76.46 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.433 ' O ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -51.22 147.39 5.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.997 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.464 ' CB ' ' HB3' ' A' ' 10' ' ' LEU . 4.9 ptmm? -157.31 136.69 12.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.0 t0 178.99 146.66 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.204 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.11 67.27 0.52 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 40.07 47.85 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -155.04 121.24 5.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.556 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -138.43 171.0 15.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.488 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 14.4 ttmm -166.43 155.97 11.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.231 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.725 ' CD1' HG23 ' A' ' 2' ' ' ILE . 0.2 OUTLIER 70.11 171.71 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.537 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.529 ' O ' HD13 ' A' ' 2' ' ' ILE . 1.5 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.529 HD13 ' O ' ' A' ' 1' ' ' CYS . 3.1 mm -124.77 148.78 29.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 3.1 t80 -163.72 26.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.938 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.485 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.8 OUTLIER -44.97 115.52 0.91 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.57 1.169 . . . . 0.0 110.956 -179.936 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.66 84.07 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.442 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 0.4 OUTLIER 168.96 -169.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.347 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . . . 48.62 54.7 12.72 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.58 1.175 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.4 OUTLIER 37.23 32.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 0.771 . . . . 0.0 110.283 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 7' ' ' GLY . . . -145.49 167.97 21.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.923 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -154.38 133.87 12.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.923 ' N ' HD22 ' A' ' 10' ' ' LEU . 5.6 ttpt -152.47 136.96 16.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.563 1.165 . . . . 0.0 109.343 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.582 ' CG ' ' N ' ' A' ' 13' ' ' DCY . 5.1 t80 -138.97 170.3 16.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.582 ' N ' ' CG ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 13' ' ' DCY . 1.9 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.566 ' HB ' ' C ' ' A' ' 13' ' ' DCY . 7.9 mm 56.69 153.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.63 ' CG ' ' O ' ' A' ' 3' ' ' TYR . 0.6 OUTLIER 175.72 63.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 -179.911 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 2.1 t80 -49.82 151.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.96 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.76 79.62 0.18 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -167.15 165.17 15.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.41 56.79 2.33 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 44.03 45.25 6.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 0.812 . . . . 0.0 110.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -145.2 149.2 34.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.442 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.7 OUTLIER -170.07 149.82 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.362 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.42 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 18.4 ttmm -176.77 138.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.632 ' N ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -102.2 151.48 22.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.931 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.566 ' C ' ' HB ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.572 ' C ' HD12 ' A' ' 2' ' ' ILE . 3.9 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.572 HD12 ' C ' ' A' ' 1' ' ' CYS . 1.8 mp -123.87 168.41 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.783 ' CD1' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -22.3 90.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.944 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER -60.16 83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.175 . . . . 0.0 111.002 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 3' ' ' TYR . 0.0 OUTLIER -89.18 124.18 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.416 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER 167.89 155.95 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.09 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 55.53 55.14 30.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.437 1.086 . . . . 0.0 110.982 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 40.75 40.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.416 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.23 127.19 3.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.783 HD12 ' CD1' ' A' ' 3' ' ' TYR . 0.6 OUTLIER -131.79 131.53 43.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 4' ' ' TYR . 3.5 ptpt -154.47 146.66 23.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.127 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.4 t80 -41.71 102.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.527 ' C ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.442 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 16.8 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 13' ' ' DCY . 1.2 mm 60.94 140.41 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.27 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.613 ' CD1' ' O ' ' A' ' 12' ' ' TYR . 0.2 OUTLIER -149.25 63.33 1.03 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.94 179.932 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.486 ' CD1' ' N ' ' A' ' 5' ' ' LYS . 4.2 t80 -40.69 147.12 0.12 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.492 1.12 . . . . 0.0 111.023 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.486 ' N ' ' CD1' ' A' ' 4' ' ' TYR . 1.3 ttpm? -161.62 125.87 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -166.59 142.14 4.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 8' ' ' GLU . . . 62.44 26.47 68.14 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.545 1.153 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.8 tt0 85.97 -14.92 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 0.745 . . . . 0.0 110.315 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.426 ' O ' ' HA ' ' A' ' 5' ' ' LYS . . . -80.2 161.18 25.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 109.293 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -142.82 164.0 31.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.279 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.579 ' CG ' ' CE1' ' A' ' 12' ' ' TYR . 7.7 ttmm -166.01 145.76 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.613 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 6.5 m-85 64.56 170.86 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 110.972 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.609 ' O ' ' CE2' ' A' ' 3' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.603 ' SG ' ' CE2' ' A' ' 3' ' ' TYR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.611 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 2.1 tp -99.68 152.12 4.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.22 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.611 ' CD1' ' O ' ' A' ' 2' ' ' ILE . 4.0 m-85 -165.52 31.52 0.05 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 111.061 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER -37.22 148.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.911 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -170.3 63.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.254 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t70 174.8 179.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.13 53.32 34.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.7 mp0 38.71 44.07 0.77 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.606 0.827 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -156.68 169.57 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.586 HD13 ' HE1' ' A' ' 12' ' ' TYR . 4.6 pp -163.24 155.94 18.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.24 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.613 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 4.2 tppt? -175.17 148.05 0.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.224 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.613 ' CD1' ' C ' ' A' ' 11' ' ' LYS . 1.3 m-85 -147.15 159.34 43.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 111.013 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.5 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.703 ' N ' HD12 ' A' ' 2' ' ' ILE . 1.9 mp -74.77 161.46 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.572 ' CD1' ' C ' ' A' ' 3' ' ' TYR . 0.0 OUTLIER -172.3 31.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.3 OUTLIER -37.0 155.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.6 ttpp -175.89 46.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.344 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -150.88 179.5 8.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.187 . . . . 0.0 109.315 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 53.24 56.69 18.09 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.557 1.161 . . . . 0.0 110.962 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 38.64 37.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -163.57 169.39 18.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.626 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -158.07 169.93 23.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.626 ' N ' HD22 ' A' ' 10' ' ' LEU . 9.0 ttmm -171.19 161.34 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.462 ' O ' ' C ' ' A' ' 13' ' ' DCY . 33.5 t80 -164.35 149.27 10.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 110.938 -179.916 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.462 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.2 m . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.417 ' O ' ' N ' ' A' ' 13' ' ' DCY . 12.0 mm -78.02 152.0 5.32 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.373 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' TYR . 0.4 OUTLIER -160.86 25.96 0.14 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 110.937 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.576 ' CE1' ' O ' ' A' ' 6' ' ' ASP . 1.1 t80 -36.69 119.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmm -137.84 66.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.576 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 3.6 t70 176.97 -173.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.586 1.178 . . . . 0.0 109.317 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 54.53 49.16 61.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.507 1.129 . . . . 0.0 110.939 179.877 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.8 OUTLIER 38.9 33.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 0.769 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -152.53 165.09 36.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.345 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.6 OUTLIER -146.42 160.01 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.455 ' O ' ' N ' ' A' ' 4' ' ' TYR . 2.1 tppp? -174.6 120.55 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.474 ' O ' ' C ' ' A' ' 13' ' ' DCY . 1.5 m-85 -117.04 156.69 27.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.474 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.575 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.4 OUTLIER -150.13 170.14 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 109.354 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.523 ' N ' HG23 ' A' ' 2' ' ' ILE . 1.5 t80 -46.83 85.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 110.999 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.575 ' N ' ' O ' ' A' ' 2' ' ' ILE . 8.3 t80 -35.17 134.16 0.28 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 12.2 tttt -144.33 77.65 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.315 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.426 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 170.47 -161.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 1.075 . . . . 0.0 109.353 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 36.98 50.81 1.54 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.423 1.077 . . . . 0.0 110.968 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 7' ' ' GLY . 23.1 mt-10 37.25 43.61 0.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 0.751 . . . . 0.0 110.322 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.864 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.44 149.42 13.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 0.0 109.251 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.864 HD12 ' C ' ' A' ' 9' ' ' ALA . 1.4 mp -150.23 136.28 18.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.466 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER 179.92 170.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 42.8 t80 -71.54 103.23 2.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.415 ' HB2' ' N ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.554 HG21 ' HG2' ' A' ' 11' ' ' LYS . 5.1 mm -119.81 149.59 22.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.359 179.912 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.807 ' CD1' ' CE2' ' A' ' 12' ' ' TYR . 1.2 t80 -171.64 31.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.427 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 1.7 t80 -48.57 128.39 14.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.3 ptmt -143.8 74.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.372 179.919 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 173.59 171.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 59.64 48.77 84.42 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 37.93 38.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 0.754 . . . . 0.0 110.299 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.403 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -159.67 141.81 13.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.427 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 3.1 pp -136.63 165.48 25.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.554 ' HG2' HG21 ' A' ' 2' ' ' ILE . 0.5 OUTLIER -168.64 134.69 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.47 1.106 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.807 ' CE2' ' CD1' ' A' ' 3' ' ' TYR . 0.1 OUTLIER -131.2 162.49 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.489 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.699 ' O ' HD13 ' A' ' 2' ' ' ILE . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.699 HD13 ' O ' ' A' ' 1' ' ' CYS . 29.4 mm -133.32 168.6 23.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.137 . . . . 0.0 109.355 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.529 ' C ' ' O ' ' A' ' 2' ' ' ILE . 25.4 t80 -26.96 89.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.097 . . . . 0.0 110.99 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.559 ' N ' ' O ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -69.87 152.18 44.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.407 ' HB2' HD23 ' A' ' 10' ' ' LEU . 1.1 tmmm? -134.17 114.74 13.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.41 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.3 OUTLIER 167.92 -177.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 39.07 49.45 2.7 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.405 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.4 mp0 38.56 42.33 0.56 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.439 0.729 . . . . 0.0 110.327 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.44 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.94 164.38 25.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.44 HD12 ' C ' ' A' ' 9' ' ' ALA . 2.8 mp -145.46 156.89 44.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.338 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.469 ' HE2' ' C ' ' A' ' 13' ' ' DCY . 0.0 OUTLIER 172.57 139.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.283 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.504 ' O ' ' C ' ' A' ' 13' ' ' DCY . 2.9 m-85 -56.27 101.41 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 111.061 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.515 ' CB ' ' H3 ' ' A' ' 1' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.408 ' HB3' ' C ' ' A' ' 13' ' ' DCY . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.61 ' O ' ' N ' ' A' ' 4' ' ' TYR . 9.4 mm -112.37 171.47 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.537 ' H ' HG22 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -50.0 81.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' TYR . . . . . 0.61 ' N ' ' O ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -40.72 141.98 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.947 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.924 ' HA ' HD23 ' A' ' 10' ' ' LEU . 28.9 tttt -132.77 102.17 5.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.401 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 173.75 -178.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.83 46.46 67.93 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.456 1.097 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 16.1 tt0 38.6 40.44 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 110.234 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -166.09 169.62 14.32 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' LEU . . . . . 0.924 HD23 ' HA ' ' A' ' 5' ' ' LYS . 2.2 mt -138.47 158.1 44.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.451 ' N ' ' CD2' ' A' ' 4' ' ' TYR . 8.5 tttt -172.05 161.09 5.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.722 ' O ' ' O ' ' A' ' 13' ' ' DCY . 77.8 m-85 -73.01 129.28 37.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 110.949 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' DCY . . . . . 0.722 ' O ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.479 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.471 0.177 . . . . 0.0 110.983 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.14 69.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 9' ' ' ALA . 1.1 t70 173.69 177.09 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 58.78 56.66 24.07 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 38.35 34.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.225 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.409 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.04 170.3 19.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.647 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -162.22 167.5 23.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.318 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.535 ' N ' HD22 ' A' ' 10' ' ' LEU . 35.2 tttt -170.84 166.01 7.79 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 9.1 t80 . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.103 . . . . 0.0 111.003 179.978 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.465 ' N ' ' O ' ' A' ' 11' ' ' LYS . 6.1 t80 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.442 0.163 . . . . 0.0 110.99 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.6 ttpp -165.25 86.69 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.283 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -159.97 166.4 30.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.98 59.15 3.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 40.64 47.26 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -149.46 169.09 21.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.692 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -157.42 165.57 35.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.887 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.625 ' N ' HD22 ' A' ' 10' ' ' LEU . 17.1 tttp -178.28 166.01 1.87 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 0.0 109.368 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.436 ' N ' ' CG ' ' A' ' 11' ' ' LYS . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 111.027 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.424 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.533 0.206 . . . . 0.0 111.001 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -156.38 139.98 15.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 172.19 149.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.21 66.55 0.68 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.359 1.037 . . . . 0.0 110.972 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 38.99 47.53 1.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.775 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -154.85 125.26 6.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.44 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -142.04 170.94 14.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.432 ' O ' ' CB ' ' A' ' 12' ' ' TYR . 13.5 ttmm -167.09 154.78 9.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.432 ' CB ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 0.0 111.031 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.433 ' O ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.452 0.168 . . . . 0.0 110.997 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.464 ' CB ' ' HB3' ' A' ' 10' ' ' LEU . 4.9 ptmm? -157.31 136.69 12.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.0 t0 178.99 146.66 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.204 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.11 67.27 0.52 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 40.07 47.85 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -155.04 121.24 5.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.556 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -138.43 171.0 15.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.44 ' O ' ' CB ' ' A' ' 12' ' ' TYR . 14.4 ttmm -166.43 155.97 11.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.231 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.44 ' CB ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.485 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.568 0.223 . . . . 0.0 110.956 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.66 84.07 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.442 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 0.4 OUTLIER 168.96 -169.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.347 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . . . 48.62 54.7 12.72 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.58 1.175 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.4 OUTLIER 37.23 32.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 0.771 . . . . 0.0 110.283 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 7' ' ' GLY . . . -145.49 167.97 21.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.923 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -154.38 133.87 12.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.923 ' N ' HD22 ' A' ' 10' ' ' LEU . 5.6 ttpt -152.47 136.96 16.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.563 1.165 . . . . 0.0 109.343 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 5.1 t80 . . . . . 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 110.99 -179.974 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 2.1 t80 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.549 0.214 . . . . 0.0 110.96 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.76 79.62 0.18 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -167.15 165.17 15.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.41 56.79 2.33 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 44.03 45.25 6.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 0.812 . . . . 0.0 110.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -145.2 149.2 34.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.442 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.7 OUTLIER -170.07 149.82 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.362 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 18.4 ttmm -176.77 138.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.632 ' N ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.931 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 CA-C-O 120.559 0.219 . . . . 0.0 111.002 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.401 ' HA ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -89.18 124.18 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.416 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER 167.89 155.95 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.09 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 55.53 55.14 30.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.437 1.086 . . . . 0.0 110.982 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 40.75 40.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.416 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.23 127.19 3.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.46 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.6 OUTLIER -131.79 131.53 43.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 4' ' ' TYR . 3.5 ptpt -154.47 146.66 23.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.127 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.4 t80 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.997 179.998 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.486 ' CD1' ' N ' ' A' ' 5' ' ' LYS . 4.2 t80 . . . . . 0 N--CA 1.454 -0.273 0 CA-C-O 120.499 0.19 . . . . 0.0 111.023 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.486 ' N ' ' CD1' ' A' ' 4' ' ' TYR . 1.3 ttpm? -161.62 125.87 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -166.59 142.14 4.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 8' ' ' GLU . . . 62.44 26.47 68.14 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.545 1.153 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.8 tt0 85.97 -14.92 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 0.745 . . . . 0.0 110.315 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.426 ' O ' ' HA ' ' A' ' 5' ' ' LYS . . . -80.2 161.18 25.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 109.293 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -142.82 164.0 31.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.279 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.579 ' CG ' ' CE1' ' A' ' 12' ' ' TYR . 7.7 ttmm -166.01 145.76 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.579 ' CE1' ' CG ' ' A' ' 11' ' ' LYS . 6.5 m-85 . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 110.972 179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 CA-C-O 120.515 0.198 . . . . 0.0 110.911 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -170.3 63.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.254 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t70 174.8 179.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.13 53.32 34.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.7 mp0 38.71 44.07 0.77 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.606 0.827 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -156.68 169.57 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.586 HD13 ' HE1' ' A' ' 12' ' ' TYR . 4.6 pp -163.24 155.94 18.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.24 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.613 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 4.2 tppt? -175.17 148.05 0.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.224 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.613 ' CD1' ' C ' ' A' ' 11' ' ' LYS . 1.3 m-85 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 111.013 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.453 0.168 . . . . 0.0 111.008 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.6 ttpp -175.89 46.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.344 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -150.88 179.5 8.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.187 . . . . 0.0 109.315 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 53.24 56.69 18.09 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.557 1.161 . . . . 0.0 110.962 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 38.64 37.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -163.57 169.39 18.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.626 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -158.07 169.93 23.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.626 ' N ' HD22 ' A' ' 10' ' ' LEU . 9.0 ttmm -171.19 161.34 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 33.5 t80 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 110.938 -179.916 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.576 ' CE1' ' O ' ' A' ' 6' ' ' ASP . 1.1 t80 . . . . . 0 N--CA 1.453 -0.288 0 CA-C-O 120.481 0.182 . . . . 0.0 110.969 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmm -137.84 66.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.576 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 3.6 t70 176.97 -173.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.586 1.178 . . . . 0.0 109.317 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 54.53 49.16 61.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.507 1.129 . . . . 0.0 110.939 179.877 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.8 OUTLIER 38.9 33.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 0.769 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -152.53 165.09 36.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.345 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.6 OUTLIER -146.42 160.01 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.455 ' O ' ' N ' ' A' ' 4' ' ' TYR . 2.1 tppp? -174.6 120.55 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.46 ' N ' ' CD1' ' A' ' 12' ' ' TYR . 1.5 m-85 . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.466 ' N ' ' O ' ' A' ' 11' ' ' LYS . 8.3 t80 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.528 0.204 . . . . 0.0 111.019 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 12.2 tttt -144.33 77.65 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.315 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.426 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 170.47 -161.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 1.075 . . . . 0.0 109.353 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 36.98 50.81 1.54 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.423 1.077 . . . . 0.0 110.968 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 7' ' ' GLY . 23.1 mt-10 37.25 43.61 0.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 0.751 . . . . 0.0 110.322 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.864 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.44 149.42 13.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 0.0 109.251 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.864 HD12 ' C ' ' A' ' 9' ' ' ALA . 1.4 mp -150.23 136.28 18.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.466 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER 179.92 170.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 42.8 t80 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.963 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.427 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 1.7 t80 . . . . . 0 N--CA 1.452 -0.356 0 CA-C-O 120.483 0.182 . . . . 0.0 110.95 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.3 ptmt -143.8 74.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.372 179.919 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 173.59 171.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 59.64 48.77 84.42 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 37.93 38.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 0.754 . . . . 0.0 110.299 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.403 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -159.67 141.81 13.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.427 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 3.1 pp -136.63 165.48 25.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.421 ' N ' ' HB3' ' A' ' 4' ' ' TYR . 0.5 OUTLIER -168.64 134.69 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.47 1.106 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.415 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.55 0.214 . . . . 0.0 110.992 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.407 ' HB2' HD23 ' A' ' 10' ' ' LEU . 1.1 tmmm? -134.17 114.74 13.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.41 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.3 OUTLIER 167.92 -177.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 39.07 49.45 2.7 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.405 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.4 mp0 38.56 42.33 0.56 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.439 0.729 . . . . 0.0 110.327 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.44 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.94 164.38 25.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.44 HD12 ' C ' ' A' ' 9' ' ' ALA . 2.8 mp -145.46 156.89 44.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.338 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.409 ' HG2' ' N ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER 172.57 139.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.283 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.409 ' N ' ' HG2' ' A' ' 11' ' ' LYS . 2.9 m-85 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 111.061 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' TYR . . . . . 0.451 ' CD2' ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 CA-C-O 120.526 0.203 . . . . 0.0 111.025 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.924 ' HA ' HD23 ' A' ' 10' ' ' LEU . 28.9 tttt -132.77 102.17 5.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ASP . . . . . 0.401 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 173.75 -178.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.83 46.46 67.93 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.456 1.097 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 16.1 tt0 38.6 40.44 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 110.234 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -166.09 169.62 14.32 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' LEU . . . . . 0.924 HD23 ' HA ' ' A' ' 5' ' ' LYS . 2.2 mt -138.47 158.1 44.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . 0.451 ' N ' ' CD2' ' A' ' 4' ' ' TYR . 8.5 tttt -172.05 161.09 5.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 77.8 m-85 . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 110.949 179.991 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.401 ' SG ' ' O ' ' A' ' 2' ' ' ILE . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 108.273 -1.01 . . . . 0.0 108.273 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.693 ' N ' HD12 ' A' ' 2' ' ' ILE . 2.0 mp -71.47 164.16 3.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.542 1.151 . . . . 0.0 109.331 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.557 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.4 t80 -179.48 34.84 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 110.971 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.479 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.2 OUTLIER -41.77 157.18 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.546 1.154 . . . . 0.0 110.983 -179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -177.14 69.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 0.0 109.269 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.409 ' O ' ' O ' ' A' ' 9' ' ' ALA . 1.1 t70 173.69 177.09 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.541 1.151 . . . . 0.0 109.309 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 58.78 56.66 24.07 Favored Glycine 0 CA--C 1.531 1.07 0 O-C-N 124.462 1.101 . . . . 0.0 110.991 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 38.35 34.3 0.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 0.773 . . . . 0.0 110.225 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.409 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.04 170.3 19.5 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.527 1.142 . . . . 0.0 109.342 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.647 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -162.22 167.5 23.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.318 -179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.535 ' N ' HD22 ' A' ' 10' ' ' LEU . 35.2 tttt -170.84 166.01 7.79 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.43 1.081 . . . . 0.0 109.342 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.604 ' CE1' ' SG ' ' A' ' 13' ' ' DCY . 9.1 t80 -166.43 141.88 4.55 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.103 . . . . 0.0 111.003 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.604 ' SG ' ' CE1' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.412 ' O ' ' O ' ' A' ' 2' ' ' ILE . 1.8 t . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 108.337 -0.986 . . . . 0.0 108.337 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.543 ' N ' HD13 ' A' ' 2' ' ' ILE . 1.3 mm 61.35 142.63 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.396 1.06 . . . . 0.0 109.332 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.55 ' CG ' ' O ' ' A' ' 3' ' ' TYR . 2.2 t80 -162.95 69.72 0.24 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.548 1.155 . . . . 0.0 110.972 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.465 ' N ' ' O ' ' A' ' 11' ' ' LYS . 6.1 t80 -34.45 141.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 13.6 ttpp -165.25 86.69 0.41 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.598 1.186 . . . . 0.0 109.283 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.8 t70 -159.97 166.4 30.14 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.125 . . . . 0.0 109.295 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 42.98 59.15 3.43 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.508 1.13 . . . . 0.0 110.983 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.1 mp0 40.64 47.26 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -149.46 169.09 21.68 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 0.0 109.33 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.692 ' C ' HD22 ' A' ' 10' ' ' LEU . 0.0 OUTLIER -157.42 165.57 35.36 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.501 1.126 . . . . 0.0 109.285 -179.887 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.625 ' N ' HD22 ' A' ' 10' ' ' LEU . 17.1 tttp -178.28 166.01 1.87 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.48 1.113 . . . . 0.0 109.368 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.436 ' N ' ' CG ' ' A' ' 11' ' ' LYS . 0.1 OUTLIER 58.99 171.9 0.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.612 1.195 . . . . 0.0 111.027 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.47 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 108.277 -1.008 . . . . 0.0 108.277 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.724 HG23 ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -109.29 138.19 37.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.661 ' N ' HD12 ' A' ' 2' ' ' ILE . 1.0 OUTLIER -162.12 74.36 0.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 111.052 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.424 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -51.62 145.76 8.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.546 1.154 . . . . 0.0 111.001 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 5.0 ptmm? -156.38 139.98 15.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.476 1.11 . . . . 0.0 109.307 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER 172.19 149.01 0.05 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.337 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.21 66.55 0.68 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.359 1.037 . . . . 0.0 110.972 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 38.99 47.53 1.26 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.775 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -154.85 125.26 6.86 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 0.0 109.269 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.44 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -142.04 170.94 14.77 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.491 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 13.5 ttmm -167.09 154.78 9.24 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.531 1.144 . . . . 0.0 109.256 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.724 ' CD1' HG23 ' A' ' 2' ' ' ILE . 0.2 OUTLIER 69.81 171.53 0.31 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.452 1.095 . . . . 0.0 111.031 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.53 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 108.292 -1.003 . . . . 0.0 108.292 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.725 HG23 ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -110.06 136.6 45.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.3 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.642 ' CD1' ' O ' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -160.23 76.46 0.61 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.969 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.433 ' O ' ' CB ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -51.22 147.39 5.61 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.508 1.13 . . . . 0.0 110.997 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.464 ' CB ' ' HB3' ' A' ' 10' ' ' LEU . 4.9 ptmm? -157.31 136.69 12.02 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.555 1.159 . . . . 0.0 109.281 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.0 t0 178.99 146.66 0.17 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.204 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 38.11 67.27 0.52 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.522 1.139 . . . . 0.0 110.997 179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 4.6 mt-10 40.07 47.85 2.07 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.778 . . . . 0.0 110.328 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -155.04 121.24 5.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 109.296 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.556 HD13 ' N ' ' A' ' 10' ' ' LEU . 0.0 OUTLIER -138.43 171.0 15.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 0.0 109.308 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.488 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 14.4 ttmm -166.43 155.97 11.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 109.231 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.725 ' CD1' HG23 ' A' ' 2' ' ' ILE . 0.2 OUTLIER 70.11 171.71 0.31 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.996 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.537 ' N ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.529 ' O ' HD13 ' A' ' 2' ' ' ILE . 1.5 t . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.309 -0.997 . . . . 0.0 108.309 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.529 HD13 ' O ' ' A' ' 1' ' ' CYS . 3.1 mm -124.77 148.78 29.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 3.1 t80 -163.72 26.69 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.478 1.111 . . . . 0.0 110.938 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.485 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.8 OUTLIER -44.97 115.52 0.91 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.57 1.169 . . . . 0.0 110.956 -179.936 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -131.66 84.07 2.14 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.311 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.442 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 0.4 OUTLIER 168.96 -169.33 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.468 1.105 . . . . 0.0 109.347 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.436 ' O ' ' N ' ' A' ' 9' ' ' ALA . . . 48.62 54.7 12.72 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.58 1.175 . . . . 0.0 110.998 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.4 OUTLIER 37.23 32.43 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.511 0.771 . . . . 0.0 110.283 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.436 ' N ' ' O ' ' A' ' 7' ' ' GLY . . . -145.49 167.97 21.71 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.485 1.116 . . . . 0.0 109.303 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.923 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -154.38 133.87 12.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 109.258 -179.957 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.923 ' N ' HD22 ' A' ' 10' ' ' LEU . 5.6 ttpt -152.47 136.96 16.79 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.563 1.165 . . . . 0.0 109.343 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.582 ' CG ' ' N ' ' A' ' 13' ' ' DCY . 5.1 t80 -138.97 170.3 16.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.431 1.082 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.582 ' N ' ' CG ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 13' ' ' DCY . 1.9 t . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.566 ' HB ' ' C ' ' A' ' 13' ' ' DCY . 7.9 mm 56.69 153.25 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.543 0 O-C-N 124.502 1.126 . . . . 0.0 109.327 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.63 ' CG ' ' O ' ' A' ' 3' ' ' TYR . 0.6 OUTLIER 175.72 63.89 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.448 1.092 . . . . 0.0 111.034 -179.911 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 2.1 t80 -49.82 151.75 1.72 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.478 1.111 . . . . 0.0 110.96 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -167.76 79.62 0.18 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.477 1.11 . . . . 0.0 109.277 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -167.15 165.17 15.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 109.312 -179.941 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 39.41 56.79 2.33 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.526 1.141 . . . . 0.0 110.999 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 2.8 mm-40 44.03 45.25 6.58 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.581 0.812 . . . . 0.0 110.315 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -145.2 149.2 34.51 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 109.242 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.442 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.7 OUTLIER -170.07 149.82 3.64 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.531 1.144 . . . . 0.0 109.362 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.42 ' O ' ' HA ' ' A' ' 3' ' ' TYR . 18.4 ttmm -176.77 138.21 0.27 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 109.334 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.632 ' N ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -102.2 151.48 22.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.972 -179.931 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.566 ' C ' ' HB ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.572 ' C ' HD12 ' A' ' 2' ' ' ILE . 3.9 p . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.313 -0.995 . . . . 0.0 108.313 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.572 HD12 ' C ' ' A' ' 1' ' ' CYS . 1.8 mp -123.87 168.41 16.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.783 ' CD1' HD12 ' A' ' 10' ' ' LEU . 0.1 OUTLIER -22.3 90.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.465 1.103 . . . . 0.0 110.944 -179.964 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.606 ' CD1' ' C ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER -60.16 83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.579 1.175 . . . . 0.0 111.002 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.416 ' N ' ' O ' ' A' ' 3' ' ' TYR . 0.0 OUTLIER -89.18 124.18 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.531 1.145 . . . . 0.0 109.298 179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.416 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER 167.89 155.95 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.09 . . . . 0.0 109.297 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 55.53 55.14 30.16 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.437 1.086 . . . . 0.0 110.982 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 40.75 40.12 0.9 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.542 0.789 . . . . 0.0 110.3 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.416 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -162.23 127.19 3.32 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.462 1.101 . . . . 0.0 109.319 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.783 HD12 ' CD1' ' A' ' 3' ' ' TYR . 0.6 OUTLIER -131.79 131.53 43.0 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 109.328 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.432 ' O ' ' N ' ' A' ' 4' ' ' TYR . 3.5 ptpt -154.47 146.66 23.76 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.502 1.127 . . . . 0.0 109.289 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 3.4 t80 -41.71 102.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.141 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.527 ' C ' ' O ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.442 ' O ' ' SG ' ' A' ' 1' ' ' CYS . 16.8 p . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 108.317 -0.994 . . . . 0.0 108.317 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.54 ' O ' ' N ' ' A' ' 13' ' ' DCY . 1.2 mm 60.94 140.41 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.551 1.157 . . . . 0.0 109.27 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.613 ' CD1' ' O ' ' A' ' 12' ' ' TYR . 0.2 OUTLIER -149.25 63.33 1.03 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.478 1.111 . . . . 0.0 110.94 179.932 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.486 ' CD1' ' N ' ' A' ' 5' ' ' LYS . 4.2 t80 -40.69 147.12 0.12 Allowed 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.492 1.12 . . . . 0.0 111.023 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.486 ' N ' ' CD1' ' A' ' 4' ' ' TYR . 1.3 ttpm? -161.62 125.87 3.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 0.0 109.329 -179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 12.9 t70 -166.59 142.14 4.49 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.503 ' O ' ' CB ' ' A' ' 8' ' ' GLU . . . 62.44 26.47 68.14 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.545 1.153 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.503 ' CB ' ' O ' ' A' ' 7' ' ' GLY . 1.8 tt0 85.97 -14.92 0.51 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 0.745 . . . . 0.0 110.315 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.426 ' O ' ' HA ' ' A' ' 5' ' ' LYS . . . -80.2 161.18 25.34 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.586 1.179 . . . . 0.0 109.293 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . . . . . . . . . 3.5 pp -142.82 164.0 31.27 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.604 1.19 . . . . 0.0 109.279 179.935 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.579 ' CG ' ' CE1' ' A' ' 12' ' ' TYR . 7.7 ttmm -166.01 145.76 6.27 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.412 1.07 . . . . 0.0 109.302 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.613 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 6.5 m-85 64.56 170.86 0.19 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 110.972 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.609 ' O ' ' CE2' ' A' ' 3' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.603 ' SG ' ' CE2' ' A' ' 3' ' ' TYR . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 108.281 -1.007 . . . . 0.0 108.281 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.611 ' O ' ' CD1' ' A' ' 3' ' ' TYR . 2.1 tp -99.68 152.12 4.71 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.525 0 O-C-N 124.544 1.153 . . . . 0.0 109.22 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.611 ' CD1' ' O ' ' A' ' 2' ' ' ILE . 4.0 m-85 -165.52 31.52 0.05 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.446 1.091 . . . . 0.0 111.061 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.5 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.5 OUTLIER -37.22 148.18 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 0.0 110.911 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 14.6 ptpt -170.3 63.95 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.127 . . . . 0.0 109.254 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.1 t70 174.8 179.87 0.12 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.283 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.13 53.32 34.86 Favored Glycine 0 CA--C 1.531 1.089 0 O-C-N 124.489 1.118 . . . . 0.0 110.966 179.905 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.7 mp0 38.71 44.07 0.77 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.606 0.827 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -156.68 169.57 24.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.541 1.15 . . . . 0.0 109.349 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.586 HD13 ' HE1' ' A' ' 12' ' ' TYR . 4.6 pp -163.24 155.94 18.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.129 . . . . 0.0 109.24 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.613 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 4.2 tppt? -175.17 148.05 0.96 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.139 . . . . 0.0 109.224 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.613 ' CD1' ' C ' ' A' ' 11' ' ' LYS . 1.3 m-85 -147.15 159.34 43.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 111.013 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.5 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.703 ' N ' HD12 ' A' ' 2' ' ' ILE . 1.9 mp -74.77 161.46 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.572 ' CD1' ' C ' ' A' ' 3' ' ' TYR . 0.0 OUTLIER -172.3 31.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.492 ' N ' ' O ' ' A' ' 11' ' ' LYS . 0.3 OUTLIER -37.0 155.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 111.008 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 4.6 ttpp -175.89 46.13 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.344 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.2 OUTLIER -150.88 179.5 8.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.6 1.187 . . . . 0.0 109.315 -179.974 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 53.24 56.69 18.09 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.557 1.161 . . . . 0.0 110.962 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER 38.64 37.91 0.22 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.49 0.759 . . . . 0.0 110.308 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.411 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -163.57 169.39 18.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 0.0 109.322 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.626 HD22 ' N ' ' A' ' 11' ' ' LYS . 0.0 OUTLIER -158.07 169.93 23.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.261 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.626 ' N ' HD22 ' A' ' 10' ' ' LEU . 9.0 ttmm -171.19 161.34 6.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.401 1.063 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.462 ' O ' ' C ' ' A' ' 13' ' ' DCY . 33.5 t80 -164.35 149.27 10.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 110.938 -179.916 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.462 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.2 m . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 108.275 -1.009 . . . . 0.0 108.275 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.417 ' O ' ' N ' ' A' ' 13' ' ' DCY . 12.0 mm -78.02 152.0 5.32 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.413 0 O-C-N 124.434 1.084 . . . . 0.0 109.373 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' TYR . 0.4 OUTLIER -160.86 25.96 0.14 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.125 . . . . 0.0 110.937 -179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.576 ' CE1' ' O ' ' A' ' 6' ' ' ASP . 1.1 t80 -36.69 119.26 0.62 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 110.969 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 2.3 mtmm -137.84 66.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.925 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.576 ' O ' ' CE1' ' A' ' 4' ' ' TYR . 3.6 t70 176.97 -173.02 0.1 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.586 1.178 . . . . 0.0 109.317 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 54.53 49.16 61.99 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.507 1.129 . . . . 0.0 110.939 179.877 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.401 ' C ' ' O ' ' A' ' 7' ' ' GLY . 0.8 OUTLIER 38.9 33.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 0.769 . . . . 0.0 110.332 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -152.53 165.09 36.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.455 1.097 . . . . 0.0 109.345 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.402 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 0.6 OUTLIER -146.42 160.01 42.63 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 109.328 -179.978 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.455 ' O ' ' N ' ' A' ' 4' ' ' TYR . 2.1 tppp? -174.6 120.55 0.24 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.584 1.178 . . . . 0.0 109.258 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.474 ' O ' ' C ' ' A' ' 13' ' ' DCY . 1.5 m-85 -117.04 156.69 27.1 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 0.0 110.998 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.474 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 108.331 -0.988 . . . . 0.0 108.331 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.575 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.4 OUTLIER -150.13 170.14 1.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.116 . . . . 0.0 109.354 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.523 ' N ' HG23 ' A' ' 2' ' ' ILE . 1.5 t80 -46.83 85.48 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.104 . . . . 0.0 110.999 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.575 ' N ' ' O ' ' A' ' 2' ' ' ILE . 8.3 t80 -35.17 134.16 0.28 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.146 . . . . 0.0 111.019 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 12.2 tttt -144.33 77.65 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.315 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.426 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.7 OUTLIER 170.47 -161.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 1.075 . . . . 0.0 109.353 179.973 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 36.98 50.81 1.54 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.423 1.077 . . . . 0.0 110.968 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.41 ' C ' ' O ' ' A' ' 7' ' ' GLY . 23.1 mt-10 37.25 43.61 0.37 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 0.751 . . . . 0.0 110.322 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.864 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.44 149.42 13.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.548 1.155 . . . . 0.0 109.251 -179.945 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.864 HD12 ' C ' ' A' ' 9' ' ' ALA . 1.4 mp -150.23 136.28 18.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.549 1.156 . . . . 0.0 109.29 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.466 ' O ' ' N ' ' A' ' 4' ' ' TYR . 0.1 OUTLIER 179.92 170.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 109.315 -179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . . . . . . . . . 42.8 t80 -71.54 103.23 2.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.993 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.415 ' HB2' ' N ' ' A' ' 2' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . . . . . . . . . 1.1 t . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 108.297 -1.001 . . . . 0.0 108.297 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.554 HG21 ' HG2' ' A' ' 11' ' ' LYS . 5.1 mm -119.81 149.59 22.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.113 . . . . 0.0 109.359 179.912 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.807 ' CD1' ' CE2' ' A' ' 12' ' ' TYR . 1.2 t80 -171.64 31.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.562 1.164 . . . . 0.0 111.017 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.427 ' O ' ' HA ' ' A' ' 10' ' ' LEU . 1.7 t80 -48.57 128.39 14.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 110.95 -179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 1.3 ptmt -143.8 74.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.372 179.919 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.403 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.4 OUTLIER 173.59 171.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.112 . . . . 0.0 109.292 -179.981 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.406 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 59.64 48.77 84.42 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.492 1.12 . . . . 0.0 110.999 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.406 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.0 OUTLIER 37.93 38.14 0.17 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 0.754 . . . . 0.0 110.299 179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.403 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -159.67 141.81 13.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.427 ' HA ' ' O ' ' A' ' 4' ' ' TYR . 3.1 pp -136.63 165.48 25.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.145 . . . . 0.0 109.28 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.554 ' HG2' HG21 ' A' ' 2' ' ' ILE . 0.5 OUTLIER -168.64 134.69 1.8 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.47 1.106 . . . . 0.0 109.259 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.807 ' CE2' ' CD1' ' A' ' 3' ' ' TYR . 0.1 OUTLIER -131.2 162.49 29.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 0.0 111.015 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.489 ' C ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.699 ' O ' HD13 ' A' ' 2' ' ' ILE . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 108.284 -1.006 . . . . 0.0 108.284 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.699 HD13 ' O ' ' A' ' 1' ' ' CYS . 29.4 mm -133.32 168.6 23.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.137 . . . . 0.0 109.355 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.529 ' C ' ' O ' ' A' ' 2' ' ' ILE . 25.4 t80 -26.96 89.86 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.097 . . . . 0.0 110.99 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.559 ' N ' ' O ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -69.87 152.18 44.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.536 1.147 . . . . 0.0 110.992 -179.985 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.407 ' HB2' HD23 ' A' ' 10' ' ' LEU . 1.1 tmmm? -134.17 114.74 13.42 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.276 -179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.41 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.3 OUTLIER 167.92 -177.58 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.565 1.166 . . . . 0.0 109.304 179.966 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.405 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 39.07 49.45 2.7 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.525 1.141 . . . . 0.0 110.992 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.405 ' C ' ' O ' ' A' ' 7' ' ' GLY . 1.4 mp0 38.56 42.33 0.56 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.439 0.729 . . . . 0.0 110.327 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.44 ' C ' HD12 ' A' ' 10' ' ' LEU . . . -162.94 164.38 25.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.534 1.147 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.44 HD12 ' C ' ' A' ' 9' ' ' ALA . 2.8 mp -145.46 156.89 44.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.541 1.151 . . . . 0.0 109.338 179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.469 ' HE2' ' C ' ' A' ' 13' ' ' DCY . 0.0 OUTLIER 172.57 139.3 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.544 1.152 . . . . 0.0 109.283 179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.504 ' O ' ' C ' ' A' ' 13' ' ' DCY . 2.9 m-85 -56.27 101.41 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 111.061 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.515 ' CB ' ' H3 ' ' A' ' 1' ' ' CYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.408 ' HB3' ' C ' ' A' ' 13' ' ' DCY . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.29 -1.004 . . . . 0.0 108.29 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.61 ' O ' ' N ' ' A' ' 4' ' ' TYR . 9.4 mm -112.37 171.47 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 0.0 109.33 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.537 ' H ' HG22 ' A' ' 2' ' ' ILE . 0.2 OUTLIER -50.0 81.27 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 110.965 -179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' TYR . . . . . 0.61 ' N ' ' O ' ' A' ' 2' ' ' ILE . 0.0 OUTLIER -40.72 141.98 0.51 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.947 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.924 ' HA ' HD23 ' A' ' 10' ' ' LEU . 28.9 tttt -132.77 102.17 5.56 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 109.257 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.401 ' O ' ' O ' ' A' ' 9' ' ' ALA . 0.6 OUTLIER 173.75 -178.62 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.287 179.95 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 8' ' ' GLU . . . 53.83 46.46 67.93 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.456 1.097 . . . . 0.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLU . . . . . 0.407 ' C ' ' O ' ' A' ' 7' ' ' GLY . 16.1 tt0 38.6 40.44 0.39 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 0.775 . . . . 0.0 110.234 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.401 ' O ' ' O ' ' A' ' 6' ' ' ASP . . . -166.09 169.62 14.32 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.51 1.131 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' LEU . . . . . 0.924 HD23 ' HA ' ' A' ' 5' ' ' LYS . 2.2 mt -138.47 158.1 44.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 109.35 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.451 ' N ' ' CD2' ' A' ' 4' ' ' TYR . 8.5 tttt -172.05 161.09 5.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.259 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.722 ' O ' ' O ' ' A' ' 13' ' ' DCY . 77.8 m-85 -73.01 129.28 37.73 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.51 1.131 . . . . 0.0 110.949 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' DCY . . . . . 0.722 ' O ' ' O ' ' A' ' 12' ' ' TYR . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 stop_ save_