data_5nww_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 5nww _Structure_validation_residue.Date_analyzed 2017-12-01 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 ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.297 -0.631 . . . . 75.54 109.297 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -73.87 -17.64 61.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 74.34 109.235 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -153.85 38.61 0.7 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 63.11 110.945 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -76.33 -48.61 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 0.77 . . . . 74.04 110.953 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.401 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.9 mp -67.1 -44.75 79.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 74.15 109.369 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.65 -29.9 66.91 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.536 1.148 . . . . 72.43 109.338 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.48 -43.35 94.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 71.43 109.295 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.14 -33.77 30.87 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.415 1.072 . . . . 71.2 111.0 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 63.2 m -81.56 -38.16 26.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.732 . . . . 70.31 109.999 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.2 mmtp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 75.23 109.292 -179.99 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.269 -0.641 . . . . 62.41 109.269 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.7 mp -71.83 -11.95 61.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 74.42 109.358 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -161.5 40.1 0.4 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.544 1.153 . . . . 62.43 111.084 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -54.73 -39.14 67.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 0.804 . . . . 75.14 110.959 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.414 ' N ' HD22 ' A' ' 11' ' ' LEU . 5.0 mt -76.04 -40.57 53.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 75.43 109.302 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.2 -28.35 7.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 74.33 109.284 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.95 -43.28 77.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 73.04 109.326 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.87 -38.61 60.35 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 70.1 111.008 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 10.9 t -81.73 5.03 19.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 63.33 109.989 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 64.44 109.305 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.9 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.266 -0.642 . . . . 75.52 109.266 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -27.95 69.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 75.23 109.266 -179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.94 -23.52 35.11 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.443 1.09 . . . . 74.31 110.999 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.32 -43.22 98.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 74.23 111.042 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.21 -47.38 50.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 71.14 109.31 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.23 -28.27 7.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 73.31 109.286 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -82.75 -43.39 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 71.02 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.11 -34.56 80.05 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.523 1.139 . . . . 70.12 110.939 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.4 m -58.32 -17.0 16.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 0.731 . . . . 72.24 109.95 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 mttm . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 73.32 109.36 179.946 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 24.9 mt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.327 -0.62 . . . . 71.22 109.327 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.71 -26.32 67.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 75.21 109.354 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.04 -32.05 21.67 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.466 1.104 . . . . 70.04 111.006 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -57.72 -41.39 81.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 73.23 111.019 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.493 ' CD1' ' N ' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -74.12 -42.38 60.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 75.42 109.336 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.55 -34.54 69.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.085 . . . . 63.02 109.277 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.37 -43.45 90.73 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.102 . . . . 62.42 109.277 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.49 -33.28 86.82 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.498 1.124 . . . . 73.41 110.984 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.7 -34.15 67.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 0.794 . . . . 74.3 109.966 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 24.3 mmmt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 75.42 109.293 -179.951 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.311 -0.626 . . . . 72.33 109.311 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -63.64 -17.55 63.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 74.44 109.32 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.58 53.53 0.14 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.477 1.111 . . . . 71.44 111.017 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.91 -39.12 64.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 0.728 . . . . 65.31 110.985 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -75.81 -44.24 42.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 73.44 109.318 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.09 -29.61 45.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 74.02 109.326 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.92 -43.46 81.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 74.12 109.255 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.39 -36.06 77.3 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.497 1.123 . . . . 74.53 111.029 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.9 t -59.5 -16.98 28.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 71.02 110.02 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.34 109.3 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.411 ' O ' ' CD1' ' A' ' 7' ' ' LEU . 2.9 tm? . . . . . 0 N--CA 1.454 -0.229 0 N-CA-C 109.286 -0.635 . . . . 74.01 109.286 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.19 -17.65 20.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 75.21 109.337 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.81 46.86 0.12 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.581 1.176 . . . . 54.11 110.942 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -68.51 -40.4 80.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 0.73 . . . . 72.01 110.947 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.404 ' N ' HD23 ' A' ' 11' ' ' LEU . 4.3 mm? -75.39 -46.21 34.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 71.14 109.277 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -52.53 -27.54 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 73.04 109.309 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -58.92 -43.42 91.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 64.51 109.317 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.69 -46.14 55.46 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.506 1.129 . . . . 72.01 110.979 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.9 t -81.91 5.28 19.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 0.818 . . . . 73.2 110.055 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 12' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 74.44 109.317 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.293 -0.632 . . . . 74.11 109.293 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -59.35 -57.46 12.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.33 109.302 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.15 -40.95 94.41 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 72.04 111.007 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -55.9 -57.54 11.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 0.731 . . . . 74.41 110.969 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.3 -46.5 88.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 72.15 109.287 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.57 -33.35 21.52 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.536 1.147 . . . . 63.45 109.302 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.41 -43.12 70.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 54.32 109.263 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.7 -32.49 83.21 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 72.31 110.99 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -57.1 -19.35 19.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.428 0.722 . . . . 71.12 109.989 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.6 mmmt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 75.52 109.335 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 10.6 tp . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.309 -0.626 . . . . 73.34 109.309 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.5 tp -66.65 -56.89 8.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.41 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.18 -21.23 78.44 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 73.11 111.086 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -68.31 -43.83 76.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 75.42 110.99 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -69.69 -46.59 65.71 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 75.21 109.287 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.62 -30.18 65.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 73.33 109.316 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.81 -43.39 98.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.414 1.071 . . . . 65.3 109.271 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.47 -36.75 24.51 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 74.24 111.003 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -61.1 -34.13 74.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 0.739 . . . . 71.44 109.977 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.8 mmmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 75.1 109.205 -179.967 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.7 tp . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.277 -0.638 . . . . 73.43 109.277 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -60.61 -15.99 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 73.54 109.303 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.53 21.82 5.63 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.443 1.089 . . . . 44.3 110.975 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.91 -33.7 70.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 74.42 110.988 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.408 ' N ' HD23 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -75.41 -47.26 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 63.43 109.299 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.26 -28.74 67.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 74.05 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.474 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -59.28 -43.25 92.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 74.41 109.276 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.76 -39.35 55.52 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.595 1.184 . . . . 72.54 110.998 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -80.59 -0.78 39.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 73.4 109.984 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.628 1.205 . . . . 75.34 109.34 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.27 -0.641 . . . . 72.41 109.27 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.7 -12.46 60.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 62.12 109.311 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -121.82 10.31 9.65 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.501 1.125 . . . . 75.24 111.055 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.5 t80 -58.87 -44.98 91.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 0.731 . . . . 74.12 110.987 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -67.72 -43.79 79.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 74.23 109.354 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.05 -36.23 60.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 73.02 109.323 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.6 -43.43 84.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 62.13 109.29 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.83 -33.12 70.47 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.467 1.104 . . . . 63.32 110.965 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.56 3.81 23.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 61.11 109.994 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 73.34 109.274 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.227 -0.657 . . . . 72.52 109.227 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.62 -17.37 63.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 70.15 109.291 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -92.18 -14.7 55.63 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.428 1.08 . . . . 61.4 111.018 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 9.5 t80 -57.5 -34.19 68.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.764 . . . . 74.31 111.013 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -74.79 -45.58 42.67 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.536 1.148 . . . . 73.13 109.295 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.76 -27.67 5.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 72.43 109.293 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.14 -43.4 98.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.14 109.306 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.22 -37.29 10.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.551 1.157 . . . . 62.0 110.97 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 58.7 m -71.5 -33.75 69.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 0.766 . . . . 64.01 109.981 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 70.32 109.235 -179.94 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.296 -0.631 . . . . 73.55 109.296 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.6 mt -49.06 -27.28 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 72.43 109.309 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.83 49.74 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 73.42 110.935 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -62.56 -39.35 93.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 73.42 110.947 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -74.91 -46.43 35.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 72.34 109.334 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.79 -28.15 69.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 75.01 109.387 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -77.8 -43.45 30.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 74.31 109.269 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -34.51 73.6 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 63.31 111.042 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 p -57.26 -18.45 16.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 73.15 110.003 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.42 109.287 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.619 . . . . 74.23 109.33 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.79 -21.54 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 74.34 109.299 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.61 -12.69 55.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 65.21 110.965 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -69.92 -33.72 72.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 75.33 110.949 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -76.25 -46.11 29.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 72.54 109.381 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.39 -29.65 49.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 70.41 109.304 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.08 -43.54 78.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 74.34 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.27 -33.25 83.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 71.51 111.022 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -68.27 -27.3 66.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 71.02 110.011 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.5 mtmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 74.14 109.295 179.957 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.6 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.24 -0.652 . . . . 74.3 109.24 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -65.74 -17.9 64.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.414 1.071 . . . . 75.03 109.37 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.03 -22.18 39.48 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.515 1.134 . . . . 74.35 110.983 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -58.75 -44.2 90.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 0.776 . . . . 74.25 111.026 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -72.64 -44.39 61.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 73.45 109.291 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.46 -28.43 59.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 74.25 109.314 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.56 -43.48 93.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 74.03 109.298 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.34 -32.22 60.27 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.54 1.15 . . . . 72.54 111.042 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.28 4.41 20.62 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.504 0.767 . . . . 74.41 110.019 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 71.1 109.296 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 72.52 109.344 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.9 -29.37 69.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 71.33 109.336 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.52 -25.27 43.46 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.503 1.127 . . . . 75.31 110.961 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.49 -39.02 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 75.33 111.016 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.448 ' N ' ' CD2' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -72.74 -46.76 51.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 72.33 109.326 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.09 -29.75 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 71.03 109.339 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.23 -43.4 86.75 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 64.23 109.344 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.53 -34.46 79.05 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.464 1.102 . . . . 71.44 110.975 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -58.34 -22.56 53.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 73.51 110.016 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.9 mmtt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 72.24 109.322 179.949 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.3 tt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.282 -0.636 . . . . 75.13 109.282 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.6 -18.52 65.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 72.23 109.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.04 3.41 51.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.475 1.109 . . . . 75.23 110.997 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.99 -50.44 19.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 73.14 110.942 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -69.71 -42.01 74.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 74.34 109.333 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.72 -29.05 37.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 72.21 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.56 -43.31 73.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.41 109.289 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.06 -33.4 65.3 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.41 1.069 . . . . 60.25 111.016 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 t -59.52 -21.84 60.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 64.44 110.02 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mmtm . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.441 1.088 . . . . 65.21 109.294 -179.993 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.303 -0.628 . . . . 75.02 109.303 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -48.49 -40.21 25.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.391 1.057 . . . . 73.35 109.261 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -163.84 34.32 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 75.01 110.95 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.535 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.1 OUTLIER -56.4 -45.16 80.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 73.11 111.01 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.459 ' CD1' ' CE1' ' A' ' 10' ' ' PHE . 1.6 mm? -77.42 -45.73 24.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 74.13 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.37 -35.67 51.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 61.33 109.286 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.56 -43.12 97.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 75.31 109.344 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.52 -32.91 75.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.54 1.15 . . . . 72.14 110.959 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 m -63.29 -13.83 42.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 0.769 . . . . 53.14 109.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.5 mmtt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 74.31 109.297 -179.971 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.348 -0.612 . . . . 71.12 109.348 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -17.01 63.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 74.41 109.36 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -98.86 -5.86 56.35 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 60.04 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -77.53 -47.21 20.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 73.43 110.994 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -74.27 -41.13 61.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.092 . . . . 74.02 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.26 -29.98 25.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 75.23 109.313 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.73 -43.44 90.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 71.54 109.329 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -57.85 -32.55 66.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.485 1.116 . . . . 64.44 110.995 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.5 m -69.12 -20.26 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 0.742 . . . . 71.12 109.999 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.4 mmmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 73.11 109.327 179.974 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.451 -0.376 0 N-CA-C 109.334 -0.617 . . . . 64.51 109.334 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.91 -8.22 54.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 74.35 109.33 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -142.91 32.11 1.94 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 63.43 110.986 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.2 t80 -66.2 -41.58 89.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.74 . . . . 74.34 110.995 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -77.0 -43.83 33.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 73.44 109.265 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.94 -29.38 60.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 71.12 109.296 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -56.5 -43.23 79.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 73.43 109.278 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.62 -32.17 80.71 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 55.12 111.017 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 30.3 t -80.34 3.15 22.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 0.806 . . . . 75.12 109.974 -179.928 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 65.33 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.305 -0.628 . . . . 70.32 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -45.7 -32.1 2.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 64.11 109.317 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -176.92 42.36 0.1 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.55 1.156 . . . . 70.02 111.004 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -53.45 -49.49 67.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.447 0.734 . . . . 74.0 110.96 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -71.2 -41.2 70.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.11 109.314 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -49.58 -27.66 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 73.21 109.318 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -55.11 -43.45 74.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 75.15 109.299 179.949 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.32 -40.94 47.55 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.458 1.099 . . . . 72.5 110.929 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 t -81.22 4.22 21.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 60.43 110.014 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LYS . . . . . 0.437 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 75.02 109.367 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 110.996 -0.841 . . . . 43.05 110.996 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.3 pt -135.16 25.72 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.514 0.773 . . . . 75.01 109.339 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -114.83 -63.82 0.4 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.468 1.105 . . . . 74.01 111.049 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -52.26 64.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 0.776 . . . . 73.52 109.302 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.91 -16.85 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 73.43 110.97 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -85.86 -22.46 49.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 33.14 111.028 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.16 -10.34 58.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 0.727 . . . . 75.54 109.297 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -73.87 -17.64 61.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 74.34 109.235 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -153.85 38.61 0.7 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 63.11 110.945 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.0 t80 -76.33 -48.61 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 0.77 . . . . 74.04 110.953 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.401 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.9 mp -67.1 -44.75 79.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 74.15 109.369 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.65 -29.9 66.91 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.536 1.148 . . . . 72.43 109.338 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.48 -43.35 94.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 71.43 109.295 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.14 -33.77 30.87 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.415 1.072 . . . . 71.2 111.0 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 63.2 m -81.56 -38.16 26.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.732 . . . . 70.31 109.999 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.2 mmtp -59.39 -27.12 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 75.23 109.292 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 73.12 109.304 179.977 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.322 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 34.0 ttpt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.334 -0.617 . . . . 75.11 109.334 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -46.87 149.71 0.83 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 75.21 109.309 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.62 -28.62 67.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 75.43 110.302 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -43.9 -43.87 6.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 75.11 110.248 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -60.54 -43.1 97.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 74.43 110.259 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.4 -55.39 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 73.21 109.342 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.99 -28.72 66.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 75.32 109.277 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -61.58 -44.72 96.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 73.31 110.268 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.89 -28.02 39.93 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 75.41 109.329 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 51.1 t0 -62.83 -20.39 65.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.115 . . . . 72.32 109.272 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.415 ' O ' ' C ' ' A' ' 30' ' ' TRP . 9.7 mmtp -78.29 -0.84 30.36 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 74.52 109.265 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 6.0 m95 -41.38 -53.92 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.034 -1.098 . . . . 74.14 108.034 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.554 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -61.44 -49.26 77.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 64.5 109.303 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 13.5 m -45.61 -26.59 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 74.43 110.015 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 10.2 tp -55.82 -60.83 2.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 64.42 109.195 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.554 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 48.8 p90 -92.99 -57.92 2.49 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.014 -1.106 . . . . 64.12 108.014 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 31' ' ' ALA . 7.1 t-20 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 74.24 109.328 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.026 -0.83 . . . . 64.11 111.026 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 81.6 mt -70.69 -87.27 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.537 0.786 . . . . 74.5 109.316 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -129.45 117.25 2.34 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.454 1.096 . . . . 74.23 110.97 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.94 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 72.4 109.296 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -96.04 -61.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 73.31 110.937 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -179.91 85.2 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 62.41 110.964 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.77 -15.68 61.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.576 0.809 . . . . 62.41 109.269 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.7 mp -71.83 -11.95 61.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 74.42 109.358 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -161.5 40.1 0.4 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.544 1.153 . . . . 62.43 111.084 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -54.73 -39.14 67.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 0.804 . . . . 75.14 110.959 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.414 ' N ' HD22 ' A' ' 11' ' ' LEU . 5.0 mt -76.04 -40.57 53.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 75.43 109.302 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.2 -28.35 7.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 74.33 109.284 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.95 -43.28 77.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 73.04 109.326 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.87 -38.61 60.35 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 70.1 111.008 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 10.9 t -81.73 5.03 19.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 63.33 109.989 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.4 -20.56 7.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 64.44 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 74.4 109.268 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.333 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 21.0 mtmm . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.232 -0.655 . . . . 74.33 109.232 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 64.2 m-20 -121.11 -176.16 3.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 72.5 109.362 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.402 ' HG2' ' N ' ' A' ' 22' ' ' GLN . 2.0 pt-20 -75.98 -30.09 58.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 75.05 110.263 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.402 ' N ' ' HG2' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -44.85 -51.26 9.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 74.52 110.306 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -51.04 -46.0 61.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 73.05 110.304 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -46.82 -56.1 6.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.132 . . . . 72.41 109.333 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -53.49 -38.6 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 73.22 109.294 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -55.16 -44.04 74.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.395 1.059 . . . . 73.52 110.294 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.19 -27.92 42.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.42 109.294 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 18.8 t70 -62.81 -20.47 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 74.11 109.253 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' TRP . 0.0 OUTLIER -78.29 -0.79 30.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 71.32 109.329 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.42 -53.16 3.43 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.966 -1.124 . . . . 73.54 107.966 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.522 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -66.34 -44.35 83.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 64.0 109.366 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -44.76 -27.86 0.56 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.603 1.189 . . . . 72.2 110.009 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.2 tt -53.12 -59.88 3.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 74.41 109.305 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.522 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.5 p90 -94.62 -57.86 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 74.31 108.027 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 31' ' ' ALA . 3.5 t-20 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 72.41 109.29 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 110.993 -0.843 . . . . 63.42 110.993 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.463 ' N ' ' CD1' ' A' ' 2' ' ' ILE . 1.0 OUTLIER -131.1 116.48 33.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 74.5 109.321 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -98.6 64.7 0.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.52 1.137 . . . . 53.41 111.005 -179.921 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.79 -68.54 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 0.727 . . . . 73.45 109.274 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -90.38 -0.88 57.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 72.25 110.983 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.06 -39.23 58.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.511 1.132 . . . . 75.02 111.003 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.9 mt -60.29 -30.32 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.6 0.823 . . . . 75.52 109.266 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -27.95 69.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 75.23 109.266 -179.934 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.94 -23.52 35.11 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.443 1.09 . . . . 74.31 110.999 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.32 -43.22 98.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 74.23 111.042 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.21 -47.38 50.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 71.14 109.31 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.23 -28.27 7.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 73.31 109.286 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -82.75 -43.39 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 71.02 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.11 -34.56 80.05 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.523 1.139 . . . . 70.12 110.939 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.4 m -58.32 -17.0 16.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 0.731 . . . . 72.24 109.95 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -71.94 -52.28 17.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 73.32 109.36 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tttm . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.475 1.11 . . . . 72.33 109.32 179.943 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.305 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.345 -0.613 . . . . 74.24 109.345 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -54.13 149.83 9.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.496 1.123 . . . . 71.3 109.265 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.05 -32.19 72.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 72.05 110.277 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.56 -57.84 3.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 74.43 110.294 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -47.37 -39.9 16.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 1.173 . . . . 63.22 110.273 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.87 -51.66 69.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 75.23 109.311 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -68.51 -10.62 56.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 72.21 109.371 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.05 -40.09 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 74.34 110.323 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.21 -27.96 47.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 75.05 109.326 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -20.53 65.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 72.13 109.326 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.407 ' O ' ' C ' ' A' ' 30' ' ' TRP . 21.0 mmtt -78.32 -0.77 30.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 73.24 109.341 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.36 -51.03 3.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 75.22 108.009 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.557 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -64.87 -49.57 70.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 73.13 109.332 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.9 m -42.94 -28.19 0.24 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 73.31 110.031 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 19.3 tp -50.6 -56.56 11.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 74.42 109.307 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.557 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.5 p90 -98.02 -56.44 2.49 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 108.014 -1.106 . . . . 74.21 108.014 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m120 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 71.43 109.354 179.963 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 110.984 -0.846 . . . . 64.52 110.984 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 mt -103.64 85.43 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.54 0.788 . . . . 74.23 109.243 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.9 77.54 0.26 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 75.13 111.019 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -56.9 -25.97 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 72.14 109.28 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.462 ' CD2' ' N ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -82.86 -35.28 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 73.14 111.0 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.28 -31.21 59.58 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.477 1.111 . . . . 72.52 111.044 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 24.9 mt -79.18 -21.36 46.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 0.765 . . . . 71.22 109.327 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.71 -26.32 67.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 75.21 109.354 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.04 -32.05 21.67 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.466 1.104 . . . . 70.04 111.006 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -57.72 -41.39 81.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 73.23 111.019 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.493 ' CD1' ' N ' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -74.12 -42.38 60.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 75.42 109.336 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.55 -34.54 69.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.085 . . . . 63.02 109.277 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.37 -43.45 90.73 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.102 . . . . 62.42 109.277 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.49 -33.28 86.82 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.498 1.124 . . . . 73.41 110.984 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.7 -34.15 67.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 0.794 . . . . 74.3 109.966 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 24.3 mmmt -62.54 -61.44 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 75.42 109.293 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 74.33 109.354 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.332 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.268 -0.641 . . . . 75.24 109.268 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -57.12 152.98 12.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 73.04 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -57.54 -23.48 50.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 62.23 110.312 179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -45.33 -52.9 9.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 75.23 110.27 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.02 -47.54 53.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 75.04 110.262 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -45.82 -58.89 3.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.095 . . . . 72.1 109.321 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -53.28 -37.94 62.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 75.14 109.33 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.25 -44.38 75.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.509 1.13 . . . . 71.34 110.308 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.609 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.68 -27.81 50.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 74.23 109.366 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -62.81 -20.59 65.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 75.2 109.334 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' TRP . 2.6 mptm? -78.21 -0.82 30.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 64.4 109.387 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.609 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.37 -49.95 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 73.31 107.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.552 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -66.1 -47.72 73.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 75.23 109.32 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -43.88 -28.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 62.22 110.05 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 20.0 tp -51.48 -54.57 25.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 74.33 109.317 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.552 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.6 p90 -100.44 -56.33 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.118 . . . . 71.31 107.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' ALA . 6.6 t-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 75.21 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.937 -0.865 . . . . 64.31 110.937 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -138.07 163.59 29.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 61.44 109.317 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.84 104.08 2.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.114 . . . . 72.1 111.005 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.27 -77.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 0.748 . . . . 71.42 109.255 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 44.2 t80 -94.6 -64.11 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.589 1.181 . . . . 62.01 111.009 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.65 -52.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.447 1.092 . . . . 74.12 110.994 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -82.8 -11.06 58.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 0.809 . . . . 72.33 109.311 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -63.64 -17.55 63.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 74.44 109.32 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.58 53.53 0.14 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.477 1.111 . . . . 71.44 111.017 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.91 -39.12 64.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 0.728 . . . . 65.31 110.985 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -75.81 -44.24 42.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 73.44 109.318 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.09 -29.61 45.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 74.02 109.326 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.92 -43.46 81.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 74.12 109.255 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.39 -36.06 77.3 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.497 1.123 . . . . 74.53 111.029 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.9 t -59.5 -16.98 28.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 71.02 110.02 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -42.12 99.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.34 109.3 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 75.52 109.282 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.325 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 34.7 mtmt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.31 -0.626 . . . . 72.13 109.31 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.1 m120 -92.79 148.49 21.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.598 1.186 . . . . 64.33 109.314 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 18.3 pt-20 -53.73 -38.88 64.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 74.02 110.301 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' GLU . 18.9 mt-30 -43.06 -54.9 4.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.097 . . . . 73.32 110.313 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -46.38 -41.54 13.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 73.54 110.296 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.4 -47.23 79.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 75.41 109.295 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.418 HD11 ' N ' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -93.25 26.7 2.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 74.32 109.247 -179.894 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 22' ' ' GLN . 15.8 tt0 -60.63 -40.77 93.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 71.31 110.329 179.92 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.6 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.0 -28.17 32.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 65.34 109.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -62.78 -20.4 64.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 73.12 109.257 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 13.5 mmtm -78.32 -0.78 30.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 74.04 109.332 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.6 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.34 -52.77 3.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.562 1.164 . . . . 72.32 108.064 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.506 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -70.83 -45.57 64.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 71.53 109.342 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.3 t -42.79 -29.37 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 73.13 109.98 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.403 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -51.42 -59.49 4.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.526 1.141 . . . . 73.21 109.287 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.573 ' CZ3' ' O ' ' A' ' 30' ' ' TRP . 47.5 p90 -96.19 -54.63 3.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 75.45 107.931 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 31' ' ' ALA . 36.5 m-20 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 74.22 109.347 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 110.967 -0.853 . . . . 73.44 110.967 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.2 mt -126.58 146.52 32.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 65.24 109.252 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -59.01 -153.82 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 64.03 111.002 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.42 -77.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 71.24 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 44.0 t80 -94.74 -63.06 1.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 75.1 110.99 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -173.44 -86.67 0.06 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.479 1.112 . . . . 75.4 111.053 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.411 ' O ' ' CD1' ' A' ' 7' ' ' LEU . 2.9 tm? -77.63 -10.48 59.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 0.734 . . . . 74.01 109.286 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.19 -17.65 20.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 75.21 109.337 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.81 46.86 0.12 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.581 1.176 . . . . 54.11 110.942 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -68.51 -40.4 80.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 0.73 . . . . 72.01 110.947 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.404 ' N ' HD23 ' A' ' 11' ' ' LEU . 4.3 mm? -75.39 -46.21 34.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 71.14 109.277 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -52.53 -27.54 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 73.04 109.309 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -58.92 -43.42 91.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 64.51 109.317 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.69 -46.14 55.46 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.506 1.129 . . . . 72.01 110.979 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.9 t -81.91 5.28 19.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 0.818 . . . . 73.2 110.055 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 12' ' ' ALA . 0.0 OUTLIER -54.03 -20.59 6.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 74.44 109.317 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 75.44 109.277 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.309 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 109.324 -0.621 . . . . 74.24 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -57.0 148.22 21.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 74.41 109.296 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -59.45 -33.52 71.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 73.21 110.305 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 26' ' ' GLU . 10.7 mp0 -43.98 -41.71 5.53 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 74.11 110.372 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -52.91 -42.65 65.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.586 1.179 . . . . 75.42 110.315 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.431 ' CD2' ' N ' ' A' ' 24' ' ' LEU . 0.6 OUTLIER -64.67 -39.94 94.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 74.42 109.293 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.419 HD13 ' N ' ' A' ' 25' ' ' LEU . 0.1 OUTLIER -93.69 17.35 12.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 72.52 109.334 179.94 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 22' ' ' GLN . 21.0 tt0 -56.33 -40.27 74.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.547 1.154 . . . . 73.03 110.263 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.606 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.15 -28.23 32.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 65.14 109.257 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.79 -20.4 64.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.54 1.15 . . . . 73.34 109.285 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.414 ' O ' ' C ' ' A' ' 30' ' ' TRP . 0.0 OUTLIER -78.33 -0.82 30.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 72.53 109.194 -179.935 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.606 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.36 -49.37 3.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 75.53 107.999 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.546 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -71.84 -42.73 66.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 63.44 109.329 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 32.6 t -47.68 -26.03 1.4 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 73.05 110.056 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -52.93 -58.05 8.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 73.31 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.546 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.6 p90 -95.14 -58.86 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.981 -1.118 . . . . 73.35 107.981 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.421 ' N ' ' CD1' ' A' ' 34' ' ' TRP . 59.6 t-20 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 74.33 109.259 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.022 -0.831 . . . . 65.41 111.022 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.7 mp -103.33 63.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.426 0.721 . . . . 71.53 109.359 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 6' ' ' GLY . . . -162.31 68.2 0.23 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.456 1.097 . . . . 51.25 111.017 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -41.26 -37.02 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 0.758 . . . . 73.13 109.268 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -96.45 -26.04 15.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 72.22 111.051 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 3' ' ' GLY . . . -81.14 6.5 63.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.487 1.117 . . . . 72.42 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.57 -1.36 30.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 0.797 . . . . 74.11 109.293 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -59.35 -57.46 12.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.33 109.302 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.15 -40.95 94.41 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 72.04 111.007 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 12.0 t80 -55.9 -57.54 11.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 0.731 . . . . 74.41 110.969 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.3 -46.5 88.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 72.15 109.287 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.57 -33.35 21.52 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.536 1.147 . . . . 63.45 109.302 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.41 -43.12 70.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 54.32 109.263 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.7 -32.49 83.21 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 72.31 110.99 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -57.1 -19.35 19.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.428 0.722 . . . . 71.12 109.989 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.6 mmmt -64.43 -37.71 88.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 75.52 109.335 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 70.22 109.282 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.311 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 21.7 ttpp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.323 -0.621 . . . . 74.44 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -99.15 162.66 12.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.499 1.124 . . . . 61.53 109.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 17.4 pt-20 -69.32 -34.42 74.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.425 1.078 . . . . 73.01 110.252 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -45.06 -45.88 11.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 73.45 110.272 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.41 -47.38 62.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 72.53 110.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.8 -52.47 63.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 74.25 109.298 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -63.14 -14.87 53.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 74.31 109.334 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.88 -43.37 22.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 75.21 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.603 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.59 -28.02 45.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 73.24 109.266 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -62.78 -20.59 65.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 75.01 109.218 -179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 32' ' ' SER . 16.4 mmtt -78.27 -0.74 29.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 74.33 109.288 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.603 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.41 -51.89 3.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 75.43 107.977 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -68.93 -38.11 79.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 75.41 109.32 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 29' ' ' LYS . 7.3 t -45.98 -24.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 71.23 109.96 -179.914 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.8 mt -72.38 -61.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 75.33 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.472 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.9 p-90 -112.97 -57.64 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.912 -1.144 . . . . 74.23 107.912 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 1.4 t-20 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 72.31 109.302 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.962 0 N-CA-C 111.013 -0.835 . . . . 74.15 111.013 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt -107.37 87.86 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.465 0.744 . . . . 74.23 109.324 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 7' ' ' LEU . . . -49.6 93.75 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.528 1.143 . . . . 60.33 111.034 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.75 -35.7 77.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 0.774 . . . . 75.33 109.334 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 8.9 m-30 -78.43 -7.24 57.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 75.25 111.0 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -120.57 -1.41 12.11 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.53 1.144 . . . . 72.31 110.906 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.435 ' N ' ' O ' ' A' ' 3' ' ' GLY . 10.6 tp -70.0 -12.57 61.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 0.755 . . . . 73.34 109.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.5 tp -66.65 -56.89 8.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 74.41 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.18 -21.23 78.44 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 73.11 111.086 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -68.31 -43.83 76.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 75.42 110.99 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -69.69 -46.59 65.71 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 75.21 109.287 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.62 -30.18 65.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 73.33 109.316 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.81 -43.39 98.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.414 1.071 . . . . 65.3 109.271 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.47 -36.75 24.51 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 74.24 111.003 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -61.1 -34.13 74.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 0.739 . . . . 71.44 109.977 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.8 mmmt -65.59 -18.65 65.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 75.1 109.205 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.559 1.162 . . . . 74.54 109.255 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.333 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.298 -0.631 . . . . 74.23 109.298 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -103.96 -155.73 0.54 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 74.04 109.303 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.417 ' O ' ' N ' ' A' ' 24' ' ' LEU . 1.2 pt-20 -49.19 -23.9 1.5 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 75.15 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -40.31 -53.34 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 75.23 110.324 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 26' ' ' GLU . 26.9 tt0 -61.69 -39.32 91.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 74.33 110.306 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.417 ' N ' ' O ' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -46.96 -54.19 10.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 75.51 109.285 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -55.18 -27.88 48.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 75.03 109.324 -179.942 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.8 OUTLIER -70.48 -40.06 73.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 75.44 110.343 179.92 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.608 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.91 -27.87 49.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 74.3 109.275 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -20.49 65.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 73.32 109.202 -179.892 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.413 ' O ' ' N ' ' A' ' 32' ' ' SER . 28.6 mmtm -78.3 -0.8 30.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 74.13 109.298 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.608 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.41 -52.33 3.59 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.943 -1.132 . . . . 74.14 107.943 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.501 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -70.49 -38.06 74.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 63.13 109.299 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 29' ' ' LYS . 6.6 t -45.87 -24.98 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 64.14 110.007 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.2 mt -72.27 -61.35 1.83 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.15 . . . . 75.14 109.362 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.467 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.9 p-90 -112.94 -57.56 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 74.22 107.98 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.501 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 1.5 t-20 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 74.23 109.357 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 111.038 -0.825 . . . . 63.52 111.038 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 12.0 mt -79.55 -80.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 0.788 . . . . 72.42 109.291 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -134.6 155.65 22.05 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.533 1.146 . . . . 73.2 111.007 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.47 -32.41 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 0.759 . . . . 63.1 109.295 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -89.72 -0.97 57.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 75.42 110.954 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -91.18 -105.82 1.39 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 64.12 110.998 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.7 tp -74.22 -46.14 43.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 73.43 109.277 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -60.61 -15.99 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 73.54 109.303 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.53 21.82 5.63 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.443 1.089 . . . . 44.3 110.975 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.91 -33.7 70.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 74.42 110.988 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.408 ' N ' HD23 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -75.41 -47.26 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 63.43 109.299 -179.927 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.26 -28.74 67.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 74.05 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.474 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -59.28 -43.25 92.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 74.41 109.276 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.76 -39.35 55.52 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.595 1.184 . . . . 72.54 110.998 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -80.59 -0.78 39.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 73.4 109.984 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -60.66 -24.02 65.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.628 1.205 . . . . 75.34 109.34 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.0 tttp . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 72.42 109.324 179.988 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.301 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 24.7 ttpt . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.274 -0.639 . . . . 74.42 109.274 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -102.68 176.34 5.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 74.24 109.303 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.4 pt-20 -66.2 -32.94 74.68 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.458 1.099 . . . . 75.23 110.265 -179.929 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.74 -49.08 4.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 73.52 110.322 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -51.64 -52.68 45.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 64.54 110.274 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -51.53 -52.22 48.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 75.44 109.26 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -63.42 -23.62 67.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 75.3 109.284 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.68 -42.84 81.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 55.23 110.245 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.612 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.2 -27.91 47.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 75.1 109.317 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -62.73 -20.46 64.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 71.43 109.281 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.0 OUTLIER -78.29 -0.77 30.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 74.32 109.269 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.612 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.53 -48.84 4.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 75.32 107.992 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -71.59 -39.1 70.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 75.45 109.251 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 4.0 p -45.68 -25.04 0.42 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.444 1.09 . . . . 75.53 110.026 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.1 mt -72.44 -61.28 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 74.32 109.306 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.476 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.5 p-90 -112.93 -57.52 2.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 73.43 108.044 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 1.6 t30 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 73.32 109.301 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 110.989 -0.845 . . . . 75.44 110.989 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -133.97 20.99 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.522 0.778 . . . . 74.43 109.243 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.25 152.15 11.87 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.508 1.13 . . . . 63.02 111.059 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -47.09 -78.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 73.4 109.295 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -85.85 -62.17 1.58 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 74.31 110.98 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.53 -52.51 0.07 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.483 1.114 . . . . 72.04 111.02 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.29 -16.73 61.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 72.41 109.27 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.7 -12.46 60.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 62.12 109.311 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -121.82 10.31 9.65 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.501 1.125 . . . . 75.24 111.055 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.5 t80 -58.87 -44.98 91.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 0.731 . . . . 74.12 110.987 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -67.72 -43.79 79.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 74.23 109.354 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.05 -36.23 60.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 73.02 109.323 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.6 -43.43 84.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 62.13 109.29 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.83 -33.12 70.47 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.467 1.104 . . . . 63.32 110.965 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.56 3.81 23.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 61.11 109.994 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -18.78 64.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 73.34 109.274 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.4 mmtt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 74.13 109.297 -179.981 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.331 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 14.2 mtpt . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.288 -0.634 . . . . 73.41 109.288 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -118.77 -84.94 0.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 74.43 109.329 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -78.83 -32.88 46.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 75.41 110.273 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -47.27 -46.55 24.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 74.1 110.334 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' GLU . 56.7 tt0 -65.75 -39.46 91.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 74.41 110.253 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.09 -49.16 16.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 73.14 109.253 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -61.64 -32.99 73.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 74.43 109.305 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLU . 1.9 tt0 -63.96 -41.48 97.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 72.44 110.278 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.66 -28.03 51.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.176 . . . . 73.43 109.327 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -62.66 -20.53 64.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.087 . . . . 74.13 109.312 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.5 OUTLIER -78.33 -0.66 29.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 73.23 109.339 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.52 -52.77 3.61 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.946 -1.131 . . . . 74.11 107.946 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -65.15 -39.85 93.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 75.04 109.246 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -45.6 -25.17 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 75.42 109.974 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.408 ' N ' ' C ' ' A' ' 31' ' ' ALA . 13.2 mt -72.85 -61.22 1.88 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 71.13 109.296 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.486 ' CZ3' ' O ' ' A' ' 35' ' ' ASN . 62.0 p-90 -112.86 -57.56 2.27 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.999 -1.111 . . . . 74.1 107.999 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.498 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 1.2 t30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.08 . . . . 74.12 109.278 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 N-CA-C 111.033 -0.827 . . . . 75.24 111.033 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.3 mt -113.42 117.4 55.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 74.24 109.273 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -143.6 82.29 0.21 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.433 1.083 . . . . 65.14 110.966 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.04 -33.85 73.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 75.22 109.354 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -83.02 -3.8 57.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 72.31 111.022 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -78.23 57.82 4.03 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 74.05 110.993 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -62.77 -31.39 72.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.418 0.717 . . . . 72.52 109.227 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.62 -17.37 63.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 70.15 109.291 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -92.18 -14.7 55.63 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.428 1.08 . . . . 61.4 111.018 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 9.5 t80 -57.5 -34.19 68.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.764 . . . . 74.31 111.013 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -74.79 -45.58 42.67 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.536 1.148 . . . . 73.13 109.295 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.76 -27.67 5.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 72.43 109.293 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.14 -43.4 98.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.14 109.306 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.22 -37.29 10.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.551 1.157 . . . . 62.0 110.97 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 58.7 m -71.5 -33.75 69.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 0.766 . . . . 64.01 109.981 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt -61.95 -17.67 57.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 70.32 109.235 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.2 mttt . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 75.32 109.334 -179.966 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.338 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.625 . . . . 73.03 109.311 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -60.8 123.43 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 75.22 109.239 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 11.3 pt-20 -50.46 -39.38 47.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 75.42 110.265 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' GLU . 0.5 OUTLIER -47.36 -39.42 15.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.397 1.06 . . . . 75.34 110.312 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -51.16 -42.34 60.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.111 . . . . 74.53 110.272 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -66.62 -42.13 87.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 74.21 109.318 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.417 HD13 ' N ' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -91.31 19.37 6.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 74.11 109.274 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 22' ' ' GLN . 80.5 tt0 -69.86 -40.67 75.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 70.53 110.267 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.609 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -75.84 -27.68 57.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 75.04 109.284 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -62.75 -20.39 64.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 70.32 109.294 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 32' ' ' SER . 4.8 mptt -78.37 -0.76 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.166 . . . . 74.43 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.609 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 6.0 m95 -41.47 -58.82 1.77 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 75.12 108.037 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.495 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -56.51 -39.41 73.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 71.24 109.297 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.6 OUTLIER -45.77 -24.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 71.03 109.937 -179.945 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.402 ' N ' ' C ' ' A' ' 31' ' ' ALA . 4.2 tp -72.53 -61.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.32 109.344 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.485 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 61.5 p-90 -113.02 -57.46 2.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.967 -1.123 . . . . 73.32 107.967 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.495 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 1.7 t-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 72.32 109.34 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.997 -0.841 . . . . 63.24 110.997 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 13.8 pt -100.68 -35.69 4.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 0.785 . . . . 75.24 109.347 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -164.37 132.34 2.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.42 1.075 . . . . 64.23 111.009 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -19.83 61.49 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.452 0.737 . . . . 74.42 109.36 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -82.78 -19.85 36.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 73.22 110.962 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.47 62.0 4.63 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.534 1.146 . . . . 52.41 111.06 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.75 -12.59 60.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.559 0.799 . . . . 73.55 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.6 mt -49.06 -27.28 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 72.43 109.309 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.83 49.74 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 73.42 110.935 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -62.56 -39.35 93.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 73.42 110.947 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -74.91 -46.43 35.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 72.34 109.334 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.79 -28.15 69.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 75.01 109.387 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -77.8 -43.45 30.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 74.31 109.269 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -34.51 73.6 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 63.31 111.042 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 p -57.26 -18.45 16.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 73.15 110.003 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -57.02 -20.56 24.94 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 75.42 109.287 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.9 mmpp? . . . . . 0 C--N 1.326 -0.417 0 O-C-N 124.428 1.08 . . . . 75.31 109.242 179.972 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.337 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.309 -0.626 . . . . 74.43 109.309 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.6 m-80 -78.09 151.52 33.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 72.24 109.279 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -54.53 -34.82 62.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 71.5 110.309 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -40.91 -48.92 3.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.422 1.076 . . . . 74.1 110.255 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -47.93 -47.51 32.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 75.4 110.271 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.64 -51.44 55.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 75.32 109.26 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -58.88 -24.6 62.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 73.11 109.316 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.41 ' CB ' ' O ' ' A' ' 23' ' ' GLU . 3.1 tt0 -65.91 -41.49 91.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 74.54 110.265 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.7 -27.93 50.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 1.166 . . . . 75.22 109.31 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -62.76 -20.58 65.09 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.423 1.077 . . . . 75.13 109.299 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 30' ' ' TRP . 7.0 mmtm -78.34 -0.72 30.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 75.11 109.278 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.35 -55.98 2.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 54.4 108.007 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.475 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -60.07 -44.85 94.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 74.22 109.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 4.7 t -39.38 -29.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 62.35 110.017 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -67.32 -61.46 1.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 74.35 109.326 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.47 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 63.1 p-90 -113.11 -57.86 2.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 73.32 107.979 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 31' ' ' ALA . 1.3 t-20 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 74.14 109.22 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 110.974 -0.851 . . . . 70.23 110.974 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 mp -112.85 69.89 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 75.14 109.284 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -133.89 148.51 19.45 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.527 1.142 . . . . 74.2 111.032 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.37 -26.71 68.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 74.24 109.301 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -81.75 -2.18 49.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 73.13 111.026 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -80.61 -117.36 0.36 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.496 1.122 . . . . 60.43 110.988 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -23.29 62.49 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 0.769 . . . . 74.23 109.33 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.79 -21.54 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 74.34 109.299 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.61 -12.69 55.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 65.21 110.965 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -69.92 -33.72 72.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 75.33 110.949 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -76.25 -46.11 29.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 72.54 109.381 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.39 -29.65 49.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 70.41 109.304 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.08 -43.54 78.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 74.34 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.27 -33.25 83.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 71.51 111.022 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -68.27 -27.3 66.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 71.02 110.011 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.5 mtmm -68.35 -24.32 64.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 74.14 109.295 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 74.24 109.334 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.305 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.294 -0.632 . . . . 73.2 109.294 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 82.1 m-20 -105.17 153.75 21.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 74.34 109.31 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 14.2 pt-20 -58.77 -40.76 84.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 75.11 110.283 -179.908 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 28.7 mm-40 -40.57 -49.93 2.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 75.21 110.32 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -63.04 -46.22 88.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 73.54 110.286 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.04 -46.42 33.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 71.34 109.324 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -65.19 -29.65 70.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 74.21 109.318 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 23' ' ' GLU . 2.1 tt0 -56.2 -39.91 73.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 75.31 110.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -73.72 -27.76 61.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 72.34 109.288 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -62.73 -20.83 65.31 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 73.25 109.316 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.425 ' CA ' ' HB3' ' A' ' 32' ' ' SER . 5.0 mptp? -78.21 -0.84 30.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 74.4 109.31 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.7 m95 -41.31 -50.0 3.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 74.55 107.948 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.481 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -73.28 -45.75 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.082 . . . . 74.52 109.35 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.425 ' HB3' ' CA ' ' A' ' 29' ' ' LYS . 1.5 t -39.29 -29.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 64.43 110.017 179.939 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 31' ' ' ALA . 6.5 tp -67.19 -61.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 75.24 109.378 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.493 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 61.4 p-90 -113.11 -57.79 2.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 75.45 108.032 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.493 ' N ' ' CD2' ' A' ' 34' ' ' TRP . 1.1 t-20 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 72.13 109.262 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.032 -0.827 . . . . 63.55 111.032 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -147.94 139.85 18.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 0.774 . . . . 74.41 109.264 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -172.7 -67.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.478 1.111 . . . . 73.51 111.045 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.1 -52.01 65.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 0.779 . . . . 72.05 109.312 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 33.9 m-85 -88.76 -2.94 58.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 65.33 110.993 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.76 19.76 51.01 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.482 1.114 . . . . 71.42 111.003 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.6 mt -66.57 -38.88 88.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 0.772 . . . . 74.3 109.24 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -65.74 -17.9 64.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.414 1.071 . . . . 75.03 109.37 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.03 -22.18 39.48 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.515 1.134 . . . . 74.35 110.983 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -58.75 -44.2 90.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 0.776 . . . . 74.25 111.026 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.3 mm? -72.64 -44.39 61.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 73.45 109.291 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.46 -28.43 59.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 74.25 109.314 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.56 -43.48 93.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 74.03 109.298 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.34 -32.22 60.27 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.54 1.15 . . . . 72.54 111.042 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.28 4.41 20.62 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.504 0.767 . . . . 74.41 110.019 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.81 -25.07 25.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 71.1 109.296 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.0 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 74.44 109.31 -179.966 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.333 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.305 -0.628 . . . . 74.21 109.305 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -96.33 147.8 23.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 75.22 109.306 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -52.95 -28.27 22.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 74.35 110.343 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.0 -54.49 2.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.542 1.151 . . . . 74.32 110.391 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 47.8 tt0 -51.92 -45.31 64.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 71.11 110.362 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -43.44 -48.18 7.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 74.21 109.261 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.32 -43.56 98.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 75.41 109.355 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -55.2 -39.82 70.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.565 1.165 . . . . 74.2 110.228 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.608 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -81.87 -28.16 33.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 73.44 109.314 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -62.74 -20.4 64.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.43 1.081 . . . . 73.11 109.281 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.415 ' O ' ' C ' ' A' ' 30' ' ' TRP . 9.6 mptt -78.36 -0.76 30.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 74.42 109.26 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.608 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.42 -46.98 3.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 73.45 108.009 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.491 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -72.74 -48.37 39.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 75.25 109.261 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 31.1 t -38.73 -29.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 75.23 109.98 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 31' ' ' ALA . 52.0 mt -64.95 -61.21 2.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 73.35 109.291 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.603 ' CE3' ' C ' ' A' ' 35' ' ' ASN . 45.9 p-90 -112.99 -57.69 2.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 72.01 108.031 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.603 ' C ' ' CE3' ' A' ' 34' ' ' TRP . 38.7 t-20 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 73.03 109.29 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.036 -0.826 . . . . 54.2 111.036 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pp -86.89 164.14 2.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 75.25 109.297 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -119.81 122.29 5.23 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 75.1 111.006 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -56.13 -78.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.506 0.768 . . . . 73.31 109.242 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -92.49 -56.33 3.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.611 1.194 . . . . 74.42 110.988 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -168.04 -106.74 0.19 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.531 1.145 . . . . 70.44 111.04 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -28.6 16.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 72.52 109.344 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.9 -29.37 69.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 71.33 109.336 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.52 -25.27 43.46 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.503 1.127 . . . . 75.31 110.961 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.49 -39.02 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 75.33 111.016 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.448 ' N ' ' CD2' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -72.74 -46.76 51.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 72.33 109.326 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.09 -29.75 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 71.03 109.339 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.23 -43.4 86.75 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 64.23 109.344 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.53 -34.46 79.05 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.464 1.102 . . . . 71.44 110.975 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -58.34 -22.56 53.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 73.51 110.016 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.9 mmtt -57.61 -55.43 34.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 72.24 109.322 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 17.0 mttt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 64.45 109.283 -179.972 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.316 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.33 -0.619 . . . . 64.33 109.33 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 -95.08 161.14 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 71.11 109.273 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.5 pt-20 -65.35 -24.24 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 74.42 110.224 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.26 -42.59 1.02 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 75.43 110.296 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -66.8 -50.88 61.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 64.45 110.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -40.56 -60.09 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 75.42 109.304 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -45.0 -45.95 10.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 73.43 109.363 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.1 tt0 -55.12 -40.04 70.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 64.51 110.243 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.612 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -75.79 -27.52 58.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 74.34 109.28 -179.924 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -62.88 -20.58 65.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 72.32 109.279 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.4 OUTLIER -78.29 -0.84 30.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 64.22 109.309 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.612 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.29 -53.74 3.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 74.53 108.04 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.498 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -66.3 -38.11 86.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 74.32 109.3 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 29' ' ' LYS . 1.8 t -45.87 -25.0 0.46 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 70.42 109.94 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.404 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.1 OUTLIER -72.28 -61.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 75.15 109.292 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.467 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 63.0 p-90 -112.87 -57.6 2.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.501 1.126 . . . . 75.0 108.042 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.498 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 2.8 t30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 73.44 109.279 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.93 0 N-CA-C 110.998 -0.841 . . . . 21.43 110.998 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 pp -121.05 64.89 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.46 0.741 . . . . 74.4 109.25 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -166.88 -55.83 0.03 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.137 . . . . 73.11 110.98 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -57.29 -77.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.584 0.814 . . . . 53.13 109.329 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.411 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 44.3 t80 -94.64 -4.4 47.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 75.12 110.932 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.5 30.45 7.31 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.486 1.116 . . . . 75.4 110.958 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.3 tt -75.19 -20.92 59.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 0.776 . . . . 75.13 109.282 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.6 -18.52 65.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 72.23 109.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.04 3.41 51.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.475 1.109 . . . . 75.23 110.997 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.99 -50.44 19.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 73.14 110.942 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -69.71 -42.01 74.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 74.34 109.333 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.72 -29.05 37.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 72.21 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.56 -43.31 73.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.41 109.289 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.06 -33.4 65.3 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.41 1.069 . . . . 60.25 111.016 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 t -59.52 -21.84 60.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 64.44 110.02 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mmtm -54.18 -51.15 65.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 1.088 . . . . 65.21 109.294 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 70.13 109.249 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.336 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.32 -0.622 . . . . 75.44 109.32 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.9 m120 -131.0 151.31 51.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 74.25 109.334 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 22' ' ' GLN . 23.9 pt-20 -52.08 -45.4 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 73.34 110.327 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . 0.407 ' N ' ' HG3' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -47.88 -39.86 20.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 72.31 110.301 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -59.57 -41.41 90.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 73.22 110.229 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.83 -57.24 13.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.11 109.279 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.2 -26.7 63.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 70.43 109.329 -179.958 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -59.92 -44.67 94.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 74.14 110.338 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.611 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.94 -28.03 39.74 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.393 1.058 . . . . 72.3 109.282 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -62.78 -20.45 65.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 74.03 109.297 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 30' ' ' TRP . 23.6 mmtt -78.32 -0.71 29.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 74.55 109.333 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.611 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.43 -57.05 2.31 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.934 -1.135 . . . . 73.13 107.934 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -57.32 -55.93 28.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 64.25 109.327 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.425 ' C ' ' O ' ' A' ' 31' ' ' ALA . 0.2 OUTLIER -37.55 -30.76 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 61.31 109.991 180.0 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.476 ' N ' ' O ' ' A' ' 31' ' ' ALA . 8.5 tp -61.37 -60.94 2.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 73.05 109.357 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.504 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 65.8 p-90 -90.53 -59.29 2.22 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.004 -1.11 . . . . 74.42 108.004 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 10.1 t-20 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.552 1.157 . . . . 74.44 109.277 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.034 -0.826 . . . . 71.11 111.034 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -114.16 -153.8 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 71.14 109.298 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -86.19 80.49 1.77 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.457 1.098 . . . . 62.43 110.939 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -48.92 -78.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.434 0.726 . . . . 72.32 109.309 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 m-85 -89.99 -62.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 74.01 111.034 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -167.39 91.42 0.1 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.465 1.103 . . . . 62.11 110.96 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.04 -8.35 55.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 75.02 109.303 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -48.49 -40.21 25.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.391 1.057 . . . . 73.35 109.261 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -163.84 34.32 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 75.01 110.95 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.535 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.1 OUTLIER -56.4 -45.16 80.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 73.11 111.01 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.459 ' CD1' ' CE1' ' A' ' 10' ' ' PHE . 1.6 mm? -77.42 -45.73 24.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 74.13 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.37 -35.67 51.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 61.33 109.286 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.56 -43.12 97.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 75.31 109.344 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.52 -32.91 75.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.54 1.15 . . . . 72.14 110.959 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 m -63.29 -13.83 42.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 0.769 . . . . 53.14 109.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.5 mmtt -58.32 -43.95 88.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 74.31 109.297 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 75.04 109.299 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.318 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.4 ttpp . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.277 -0.638 . . . . 73.14 109.277 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -73.21 -173.01 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 64.44 109.314 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.75 -33.71 75.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 75.5 110.342 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.69 -69.43 0.12 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 74.43 110.285 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.412 ' O ' ' N ' ' A' ' 26' ' ' GLU . 7.4 tp10 -42.24 -47.2 4.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 73.13 110.344 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -41.06 -64.96 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.439 1.087 . . . . 74.33 109.26 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -49.95 -37.92 34.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 74.33 109.295 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.412 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.8 OUTLIER -55.62 -43.99 76.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 64.12 110.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.598 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.08 -28.03 43.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 75.14 109.31 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.72 -20.46 64.93 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 74.1 109.272 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 32' ' ' SER . 6.2 mmmt -78.32 -0.8 30.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.436 1.085 . . . . 73.24 109.279 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.598 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.4 -52.42 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 73.0 108.033 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.499 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -65.62 -39.77 91.85 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 72.41 109.29 -179.909 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -45.66 -25.11 0.43 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 75.21 109.934 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.417 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.1 OUTLIER -72.96 -61.16 1.91 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 70.04 109.281 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.483 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.2 p-90 -112.88 -57.49 2.28 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.02 -1.104 . . . . 72.23 108.02 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.499 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 74.24 109.306 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.965 -0.854 . . . . 75.52 110.965 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 pp -136.64 162.49 34.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.497 0.763 . . . . 75.5 109.273 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -131.9 52.82 0.82 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.476 1.11 . . . . 63.13 110.981 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.47 -35.98 63.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 0.748 . . . . 73.51 109.285 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -62.16 -53.14 59.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 72.11 110.942 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.88 63.05 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.488 1.117 . . . . 74.24 110.941 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp -77.71 -15.13 59.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 0.789 . . . . 71.12 109.348 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -17.01 63.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 74.41 109.36 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -98.86 -5.86 56.35 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 60.04 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -77.53 -47.21 20.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 73.43 110.994 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -74.27 -41.13 61.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.092 . . . . 74.02 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.26 -29.98 25.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 75.23 109.313 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.73 -43.44 90.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 71.54 109.329 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -57.85 -32.55 66.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.485 1.116 . . . . 64.44 110.995 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.5 m -69.12 -20.26 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 0.742 . . . . 71.12 109.999 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.4 mmmt -65.99 -19.46 65.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 73.11 109.327 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 tttp . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 64.23 109.317 179.987 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.305 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.284 -0.636 . . . . 74.54 109.284 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -87.51 155.39 20.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.544 1.152 . . . . 64.35 109.282 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.42 ' O ' ' N ' ' A' ' 24' ' ' LEU . 1.2 pt-20 -56.97 -19.19 16.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 74.53 110.22 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -41.99 -43.91 3.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 74.41 110.273 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' GLU . 2.5 tm-20 -69.73 -39.76 76.62 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 72.3 110.291 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.42 ' N ' ' O ' ' A' ' 21' ' ' GLU . 0.3 OUTLIER -51.07 -24.82 4.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 72.34 109.31 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.45 ' O ' ' CG ' ' A' ' 29' ' ' LYS . 0.2 OUTLIER -93.67 30.02 1.88 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 74.13 109.321 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.0 OUTLIER -53.87 -81.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 71.55 110.358 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -67.83 -24.81 65.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.418 1.074 . . . . 74.13 109.304 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.59 -21.35 65.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 72.51 109.308 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.495 ' CD ' ' OG ' ' A' ' 32' ' ' SER . 0.8 OUTLIER -77.01 -0.84 25.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 74.3 109.309 179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.6 m95 -40.37 -55.3 2.26 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.027 -1.101 . . . . 74.23 108.027 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.477 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -55.92 -45.26 78.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 74.04 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.495 ' OG ' ' CD ' ' A' ' 29' ' ' LYS . 1.7 m -39.3 -29.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 72.31 110.037 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.442 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.7 tp -67.11 -61.49 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 73.2 109.252 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.481 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.7 p-90 -113.05 -57.88 2.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 73.13 107.999 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.481 ' N ' ' CD2' ' A' ' 34' ' ' TRP . 1.7 t-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 65.52 109.267 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.05 -0.82 . . . . 74.21 111.05 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 22.9 mt -113.55 -73.3 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.559 0.799 . . . . 72.12 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.54 126.26 3.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.51 1.131 . . . . 73.51 111.032 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.1 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.787 . . . . 74.24 109.319 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.51 ' CD2' ' C ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.92 0.71 17.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 72.34 110.972 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.4 ' N ' ' CD2' ' A' ' 5' ' ' PHE . . . -82.9 -16.02 71.22 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.445 1.091 . . . . 73.55 111.004 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.11 -31.3 13.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 64.51 109.334 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.91 -8.22 54.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 74.35 109.33 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -142.91 32.11 1.94 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 63.43 110.986 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.2 t80 -66.2 -41.58 89.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.74 . . . . 74.34 110.995 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.4 mm? -77.0 -43.83 33.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 73.44 109.265 -179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.94 -29.38 60.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 71.12 109.296 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -56.5 -43.23 79.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 73.43 109.278 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.62 -32.17 80.71 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 55.12 111.017 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 30.3 t -80.34 3.15 22.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 0.806 . . . . 75.12 109.974 -179.928 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.9 OUTLIER -59.21 -46.56 88.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 65.33 109.343 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 40.2 mttp . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.424 1.077 . . . . 75.52 109.293 179.98 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.334 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.9 mtmt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.385 -0.598 . . . . 72.32 109.385 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 8.8 m-20 -73.78 163.03 28.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.08 . . . . 74.01 109.302 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.91 -23.83 66.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 62.13 110.332 -179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.55 -42.62 5.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.492 1.12 . . . . 72.35 110.312 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -63.4 -41.49 98.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 75.31 110.325 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -56.35 -37.97 70.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 73.35 109.31 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.406 ' N ' HD12 ' A' ' 25' ' ' LEU . 0.3 OUTLIER -75.91 -27.09 57.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.568 1.167 . . . . 74.15 109.287 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -61.83 -39.57 92.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 72.44 110.335 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.8 -27.79 50.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 64.13 109.297 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 34.4 t0 -62.76 -20.53 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 64.13 109.313 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.0 OUTLIER -78.29 -0.82 30.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 73.2 109.339 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.4 -58.3 1.91 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 73.34 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.496 ' O ' ' CB ' ' A' ' 35' ' ' ASN . . . -59.49 -38.13 80.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 63.41 109.278 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 1.1 p -45.8 -25.03 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.567 1.167 . . . . 73.34 109.97 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 7.1 tp -72.3 -61.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 65.21 109.346 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.471 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.8 p-90 -112.96 -57.54 2.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 74.51 108.042 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.496 ' CB ' ' O ' ' A' ' 31' ' ' ALA . 1.9 t-20 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 64.31 109.233 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.973 -0.851 . . . . 35.31 110.973 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.4 pt -50.73 177.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 0.789 . . . . 64.52 109.372 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.4 124.63 2.68 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.477 1.111 . . . . 62.32 110.99 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.13 -24.3 67.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 64.32 109.316 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.412 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 5.0 m-30 -81.6 -5.18 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 74.21 111.011 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -97.67 -40.24 3.68 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.512 1.132 . . . . 61.05 110.987 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -75.75 -3.43 34.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.772 . . . . 70.32 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -45.7 -32.1 2.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 64.11 109.317 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -176.92 42.36 0.1 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.55 1.156 . . . . 70.02 111.004 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 13.5 t80 -53.45 -49.49 67.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.447 0.734 . . . . 74.0 110.96 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -71.2 -41.2 70.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.11 109.314 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -49.58 -27.66 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 73.21 109.318 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -55.11 -43.45 74.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 75.15 109.299 179.949 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.32 -40.94 47.55 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.458 1.099 . . . . 72.5 110.929 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 t -81.22 4.22 21.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 60.43 110.014 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.437 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -55.18 -20.95 11.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 75.02 109.367 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.4 ttmt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 73.51 109.31 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.334 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.2 tpmt? . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.326 -0.62 . . . . 75.2 109.326 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.9 m-80 -124.48 -79.94 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 63.21 109.335 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.438 ' O ' ' N ' ' A' ' 24' ' ' LEU . 10.9 pt-20 -78.03 -36.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 75.43 110.317 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.1 mp0 -39.44 -56.38 1.61 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.11 . . . . 73.13 110.309 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.431 ' O ' ' CB ' ' A' ' 26' ' ' GLU . 6.3 tt0 -55.06 -39.96 69.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 74.45 110.303 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.438 ' N ' ' O ' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -58.74 -36.65 74.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 72.11 109.303 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.402 HD11 ' N ' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -94.11 21.04 7.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 73.43 109.3 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.431 ' CB ' ' O ' ' A' ' 23' ' ' GLU . 17.5 tt0 -72.92 -40.89 65.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.509 1.131 . . . . 71.52 110.264 -179.937 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.576 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.05 -27.06 33.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 75.23 109.282 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -62.11 -19.8 63.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.088 . . . . 75.51 109.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 32' ' ' SER . 0.4 OUTLIER -78.46 1.13 23.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 75.01 109.289 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.576 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.5 m95 -45.24 -52.17 9.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 74.41 107.991 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.477 ' O ' ' N ' ' A' ' 34' ' ' TRP . . . -66.81 -29.28 69.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 74.12 109.269 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' SER . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' LYS . 1.7 t -43.9 -29.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 71.12 109.966 -179.912 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.431 ' C ' ' N ' ' A' ' 35' ' ' ASN . 7.4 mt -92.91 -33.99 13.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 72.31 109.374 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.611 ' C ' ' CD1' ' A' ' 34' ' ' TRP . 0.0 OUTLIER -41.02 -32.02 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 75.22 108.006 -179.939 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.431 ' N ' ' C ' ' A' ' 33' ' ' LEU . 64.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 75.45 109.274 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.297 -0.631 . . . . 75.54 109.297 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -73.87 -17.64 61.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 74.34 109.235 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -153.85 38.61 0.7 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 63.11 110.945 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.413 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.0 t80 -76.33 -48.61 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 0.77 . . . . 74.04 110.953 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.401 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.9 mp -67.1 -44.75 79.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 65.03 109.369 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.65 -29.9 66.91 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.536 1.148 . . . . 54.15 109.338 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -64.48 -43.35 94.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 71.43 109.295 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.14 -33.77 30.87 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.415 1.072 . . . . 62.52 111.0 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 63.2 m -81.56 -38.16 26.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.732 . . . . 70.31 109.999 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.2 mmtp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 75.23 109.292 -179.99 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.269 -0.641 . . . . 60.24 109.269 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.7 mp -71.83 -11.95 61.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 74.42 109.358 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -161.5 40.1 0.4 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.544 1.153 . . . . 44.42 111.084 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -54.73 -39.14 67.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 0.804 . . . . 72.34 110.959 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.496 ' N ' HD23 ' A' ' 11' ' ' LEU . 5.0 mt -76.04 -40.57 53.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 72.14 109.302 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.2 -28.35 7.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 71.51 109.284 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.95 -43.28 77.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 54.2 109.326 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.87 -38.61 60.35 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 70.1 111.008 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 10.9 t -81.73 5.03 19.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 63.33 109.989 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 64.04 109.305 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.9 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.266 -0.642 . . . . 53.45 109.266 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -27.95 69.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 75.23 109.266 -179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.94 -23.52 35.11 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.443 1.09 . . . . 71.34 110.999 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.32 -43.22 98.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 72.33 111.042 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.21 -47.38 50.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 71.14 109.31 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.23 -28.27 7.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 45.34 109.286 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -82.75 -43.39 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 50.03 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.11 -34.56 80.05 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.523 1.139 . . . . 51.23 110.939 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.4 m -58.32 -17.0 16.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 0.731 . . . . 72.04 109.95 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 mttm . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 73.32 109.36 179.946 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 24.9 mt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.327 -0.62 . . . . 71.22 109.327 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.71 -26.32 67.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 53.54 109.354 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.04 -32.05 21.67 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.466 1.104 . . . . 70.04 111.006 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -57.72 -41.39 81.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 70.31 111.019 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.493 ' CD1' ' N ' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -74.12 -42.38 60.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 74.13 109.336 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.55 -34.54 69.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.085 . . . . 63.02 109.277 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.37 -43.45 90.73 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.102 . . . . 62.42 109.277 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.49 -33.28 86.82 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.498 1.124 . . . . 73.3 110.984 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.7 -34.15 67.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 0.794 . . . . 65.23 109.966 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 24.3 mmmt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 73.44 109.293 -179.951 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.311 -0.626 . . . . 64.45 109.311 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -63.64 -17.55 63.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 64.45 109.32 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.58 53.53 0.14 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.477 1.111 . . . . 71.44 111.017 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.91 -39.12 64.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 0.728 . . . . 65.31 110.985 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -75.81 -44.24 42.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 72.33 109.318 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.09 -29.61 45.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 54.12 109.326 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.92 -43.46 81.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 73.41 109.255 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.39 -36.06 77.3 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.497 1.123 . . . . 74.53 111.029 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.9 t -59.5 -16.98 28.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 64.24 110.02 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.34 109.3 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.823 HD13 ' O ' ' A' ' 7' ' ' LEU . 2.9 tm? . . . . . 0 N--CA 1.454 -0.229 0 N-CA-C 109.286 -0.635 . . . . 74.01 109.286 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.19 -17.65 20.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 75.11 109.337 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.81 46.86 0.12 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.581 1.176 . . . . 54.11 110.942 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -68.51 -40.4 80.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 0.73 . . . . 72.01 110.947 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -75.39 -46.21 34.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 62.03 109.277 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -52.53 -27.54 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 73.04 109.309 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -58.92 -43.42 91.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 42.35 109.317 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.69 -46.14 55.46 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.506 1.129 . . . . 63.21 110.979 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.9 t -81.91 5.28 19.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 0.818 . . . . 73.2 110.055 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 12' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 72.42 109.317 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.604 ' C ' HD23 ' A' ' 7' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.293 -0.632 . . . . 74.11 109.293 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.578 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.2 tp -59.35 -57.46 12.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.13 109.302 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.15 -40.95 94.41 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 72.04 111.007 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.444 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 12.0 t80 -55.9 -57.54 11.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 0.731 . . . . 74.41 110.969 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.3 -46.5 88.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 71.34 109.287 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.57 -33.35 21.52 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.536 1.147 . . . . 63.45 109.302 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -70.41 -43.12 70.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 53.12 109.263 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.7 -32.49 83.21 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 44.43 110.99 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -57.1 -19.35 19.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.428 0.722 . . . . 64.52 109.989 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.6 mmmt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 63.13 109.335 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.549 ' HG ' HD23 ' A' ' 11' ' ' LEU . 10.6 tp . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.309 -0.626 . . . . 72.35 109.309 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.5 tp -66.65 -56.89 8.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 62.13 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.18 -21.23 78.44 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 72.32 111.086 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -68.31 -43.83 76.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 71.54 110.99 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.549 HD23 ' HG ' ' A' ' 7' ' ' LEU . 2.7 mm? -69.69 -46.59 65.71 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 62.22 109.287 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.62 -30.18 65.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 71.23 109.316 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.81 -43.39 98.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.414 1.071 . . . . 65.3 109.271 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.47 -36.75 24.51 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 74.24 111.003 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -61.1 -34.13 74.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 0.739 . . . . 44.54 109.977 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.8 mmmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 74.01 109.205 -179.967 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.7 tp . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.277 -0.638 . . . . 73.15 109.277 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.435 ' HA ' HD23 ' A' ' 8' ' ' LEU . 0.7 OUTLIER -60.61 -15.99 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 61.42 109.303 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.53 21.82 5.63 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.443 1.089 . . . . 42.51 110.975 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.91 -33.7 70.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 72.01 110.988 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.41 -47.26 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 60.53 109.299 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.26 -28.74 67.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 72.32 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.474 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -59.28 -43.25 92.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 31.24 109.276 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.76 -39.35 55.52 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.595 1.184 . . . . 61.45 110.998 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -80.59 -0.78 39.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 73.4 109.984 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.628 1.205 . . . . 70.31 109.34 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.27 -0.641 . . . . 72.41 109.27 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.7 -12.46 60.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 61.34 109.311 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -121.82 10.31 9.65 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.501 1.125 . . . . 74.22 111.055 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.5 t80 -58.87 -44.98 91.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 0.731 . . . . 70.44 110.987 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -67.72 -43.79 79.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 73.03 109.354 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.05 -36.23 60.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 60.25 109.323 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.6 -43.43 84.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 62.13 109.29 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.83 -33.12 70.47 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.467 1.104 . . . . 60.34 110.965 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.56 3.81 23.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 61.11 109.994 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 73.34 109.274 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.227 -0.657 . . . . 72.52 109.227 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.62 -17.37 63.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 64.04 109.291 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -92.18 -14.7 55.63 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.428 1.08 . . . . 61.4 111.018 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 9.5 t80 -57.5 -34.19 68.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.764 . . . . 62.13 111.013 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -74.79 -45.58 42.67 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.536 1.148 . . . . 54.25 109.295 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.76 -27.67 5.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 62.14 109.293 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.14 -43.4 98.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 50.41 109.306 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.22 -37.29 10.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.551 1.157 . . . . 53.52 110.97 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 58.7 m -71.5 -33.75 69.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 0.766 . . . . 45.2 109.981 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 51.13 109.235 -179.94 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.296 -0.631 . . . . 73.55 109.296 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.6 mt -49.06 -27.28 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 72.43 109.309 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.83 49.74 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 60.34 110.935 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -62.56 -39.35 93.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 73.42 110.947 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -74.91 -46.43 35.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 60.25 109.334 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.79 -28.15 69.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 62.04 109.387 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -77.8 -43.45 30.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 74.31 109.269 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -34.51 73.6 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 42.1 111.042 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 p -57.26 -18.45 16.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 73.15 110.003 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 70.41 109.287 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.619 . . . . 74.23 109.33 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 8' ' ' LEU . 0.3 OUTLIER -68.79 -21.54 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 74.15 109.299 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.61 -12.69 55.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 54.22 110.965 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -69.92 -33.72 72.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 75.33 110.949 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -76.25 -46.11 29.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 72.02 109.381 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.39 -29.65 49.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 54.33 109.304 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.08 -43.54 78.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 74.34 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.27 -33.25 83.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 71.11 111.022 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -68.27 -27.3 66.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 71.02 110.011 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.5 mtmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 74.14 109.295 179.957 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.6 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.24 -0.652 . . . . 53.25 109.24 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.455 ' HA ' HD13 ' A' ' 8' ' ' LEU . 2.0 mm? -65.74 -17.9 64.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.414 1.071 . . . . 75.03 109.37 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.03 -22.18 39.48 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.515 1.134 . . . . 74.35 110.983 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.41 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 1.9 t80 -58.75 -44.2 90.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 0.776 . . . . 74.25 111.026 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.435 HD13 ' HA ' ' A' ' 11' ' ' LEU . 3.3 mm? -72.64 -44.39 61.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 64.44 109.291 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.46 -28.43 59.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 74.25 109.314 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -59.56 -43.48 93.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 63.01 109.298 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.34 -32.22 60.27 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.54 1.15 . . . . 72.54 111.042 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.28 4.41 20.62 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.504 0.767 . . . . 74.41 110.019 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 64.25 109.296 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 72.31 109.344 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.9 -29.37 69.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 71.1 109.336 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.52 -25.27 43.46 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.503 1.127 . . . . 72.03 110.961 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.49 -39.02 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 75.33 111.016 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.448 ' N ' ' CD2' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -72.74 -46.76 51.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 70.21 109.326 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.09 -29.75 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 71.03 109.339 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.23 -43.4 86.75 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 45.14 109.344 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.53 -34.46 79.05 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.464 1.102 . . . . 71.03 110.975 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -58.34 -22.56 53.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.22 110.016 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.9 mmtt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 51.14 109.322 179.949 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.3 tt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.282 -0.636 . . . . 75.13 109.282 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.6 -18.52 65.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 71.43 109.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.04 3.41 51.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.475 1.109 . . . . 71.01 110.997 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.99 -50.44 19.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 73.14 110.942 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -69.71 -42.01 74.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 74.03 109.333 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.72 -29.05 37.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 72.21 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.56 -43.31 73.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 70.25 109.289 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.06 -33.4 65.3 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.41 1.069 . . . . 60.25 111.016 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 t -59.52 -21.84 60.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 62.22 110.02 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mmtm . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.441 1.088 . . . . 65.21 109.294 -179.993 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.303 -0.628 . . . . 75.02 109.303 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -48.49 -40.21 25.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.391 1.057 . . . . 73.35 109.261 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -163.84 34.32 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 75.01 110.95 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.535 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.1 OUTLIER -56.4 -45.16 80.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 73.11 111.01 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.494 HD11 ' CE1' ' A' ' 10' ' ' PHE . 1.6 mm? -77.42 -45.73 24.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 61.54 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.37 -35.67 51.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 42.25 109.286 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.56 -43.12 97.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 74.22 109.344 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.52 -32.91 75.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.54 1.15 . . . . 64.34 110.959 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 m -63.29 -13.83 42.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 0.769 . . . . 41.02 109.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.5 mmtt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 74.31 109.297 -179.971 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.348 -0.612 . . . . 71.12 109.348 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -17.01 63.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 73.21 109.36 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -98.86 -5.86 56.35 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 60.04 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -77.53 -47.21 20.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 73.43 110.994 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -74.27 -41.13 61.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.092 . . . . 62.53 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.26 -29.98 25.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 53.41 109.313 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.73 -43.44 90.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 64.25 109.329 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -57.85 -32.55 66.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.485 1.116 . . . . 64.44 110.995 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.5 m -69.12 -20.26 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 0.742 . . . . 65.13 109.999 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.4 mmmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 65.41 109.327 179.974 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.451 -0.376 0 N-CA-C 109.334 -0.617 . . . . 64.51 109.334 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.91 -8.22 54.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 63.22 109.33 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -142.91 32.11 1.94 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 63.43 110.986 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.2 t80 -66.2 -41.58 89.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.74 . . . . 74.34 110.995 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.458 HD22 ' H ' ' A' ' 11' ' ' LEU . 1.4 mm? -77.0 -43.83 33.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 73.44 109.265 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.94 -29.38 60.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 71.12 109.296 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -56.5 -43.23 79.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 73.43 109.278 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.62 -32.17 80.71 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 55.12 111.017 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 30.3 t -80.34 3.15 22.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 0.806 . . . . 75.12 109.974 -179.928 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 65.33 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.305 -0.628 . . . . 70.32 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -45.7 -32.1 2.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 64.11 109.317 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -176.92 42.36 0.1 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.55 1.156 . . . . 70.02 111.004 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.424 ' HB3' HD22 ' A' ' 11' ' ' LEU . 13.5 t80 -53.45 -49.49 67.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.447 0.734 . . . . 74.0 110.96 -179.925 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.519 ' N ' HD22 ' A' ' 11' ' ' LEU . 2.6 mm? -71.2 -41.2 70.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.11 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -49.58 -27.66 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 73.21 109.318 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -55.11 -43.45 74.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 64.24 109.299 179.949 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.32 -40.94 47.55 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.458 1.099 . . . . 72.5 110.929 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 t -81.22 4.22 21.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 60.43 110.014 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LYS . . . . . 0.437 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 73.52 109.367 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 110.996 -0.841 . . . . 43.05 110.996 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.3 pt -135.16 25.72 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.514 0.773 . . . . 73.14 109.339 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -114.83 -63.82 0.4 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.468 1.105 . . . . 73.23 111.049 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -52.26 64.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 0.776 . . . . 73.52 109.302 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.91 -16.85 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 73.42 110.97 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -85.86 -22.46 49.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 23.41 111.028 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.16 -10.34 58.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 0.727 . . . . 75.54 109.297 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -73.87 -17.64 61.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 74.34 109.235 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -153.85 38.61 0.7 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 63.11 110.945 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.413 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.0 t80 -76.33 -48.61 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 0.77 . . . . 74.04 110.953 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.401 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.9 mp -67.1 -44.75 79.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 65.03 109.369 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.65 -29.9 66.91 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.536 1.148 . . . . 54.15 109.338 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -64.48 -43.35 94.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 71.43 109.295 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.14 -33.77 30.87 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.415 1.072 . . . . 62.52 111.0 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 63.2 m -81.56 -38.16 26.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.732 . . . . 70.31 109.999 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.2 mmtp -59.39 -27.12 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 75.23 109.292 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 73.12 109.304 179.977 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 34.0 ttpt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.334 -0.617 . . . . 75.11 109.334 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -46.87 149.71 0.83 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 71.14 109.309 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.635 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.0 OUTLIER -68.62 -28.62 67.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 73.43 110.302 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -43.9 -43.87 6.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 74.21 110.248 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -60.54 -43.1 97.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 74.1 110.259 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.406 HD13 ' HA ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -55.4 -55.39 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 72.14 109.342 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.635 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -58.99 -28.72 66.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 75.32 109.277 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -61.58 -44.72 96.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 73.31 110.268 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.89 -28.02 39.93 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 73.11 109.329 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 51.1 t0 -62.83 -20.39 65.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.115 . . . . 54.44 109.272 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.415 ' O ' ' C ' ' A' ' 30' ' ' TRP . 9.7 mmtp -78.29 -0.84 30.36 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 74.14 109.265 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 6.0 m95 -41.38 -53.92 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.034 -1.098 . . . . 74.14 108.034 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.536 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -61.44 -49.26 77.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 30.53 109.303 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 13.5 m -45.61 -26.59 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 74.3 110.015 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.43 HD12 ' HA ' ' A' ' 33' ' ' LEU . 10.2 tp -55.82 -60.83 2.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 60.34 109.195 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.536 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 48.8 p90 -92.99 -57.92 2.49 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.014 -1.106 . . . . 64.12 108.014 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 31' ' ' ALA . 7.1 t-20 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 74.24 109.328 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.026 -0.83 . . . . 64.11 111.026 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 81.6 mt -70.69 -87.27 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.537 0.786 . . . . 61.55 109.316 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -129.45 117.25 2.34 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.454 1.096 . . . . 23.22 110.97 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.94 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 64.22 109.296 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -96.04 -61.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 73.31 110.937 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -179.91 85.2 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 62.41 110.964 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.77 -15.68 61.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.576 0.809 . . . . 60.24 109.269 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.7 mp -71.83 -11.95 61.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 74.42 109.358 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -161.5 40.1 0.4 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.544 1.153 . . . . 44.42 111.084 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -54.73 -39.14 67.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 0.804 . . . . 72.34 110.959 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.496 ' N ' HD23 ' A' ' 11' ' ' LEU . 5.0 mt -76.04 -40.57 53.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 72.14 109.302 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.2 -28.35 7.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 71.51 109.284 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.95 -43.28 77.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 54.2 109.326 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.87 -38.61 60.35 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 70.1 111.008 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 10.9 t -81.73 5.03 19.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 63.33 109.989 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.4 -20.56 7.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 64.04 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 74.4 109.268 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 21.0 mtmm . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.232 -0.655 . . . . 74.33 109.232 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 64.2 m-20 -121.11 -176.16 3.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 72.5 109.362 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.403 ' HG2' ' N ' ' A' ' 22' ' ' GLN . 2.0 pt-20 -75.98 -30.09 58.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 73.24 110.263 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.403 ' N ' ' HG2' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -44.85 -51.26 9.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 73.43 110.306 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -51.04 -46.0 61.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 72.45 110.304 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -46.82 -56.1 6.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.132 . . . . 72.41 109.333 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.411 ' N ' HD13 ' A' ' 25' ' ' LEU . 0.3 OUTLIER -53.49 -38.6 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 73.22 109.294 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -55.16 -44.04 74.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.395 1.059 . . . . 64.05 110.294 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.19 -27.92 42.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.42 109.294 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 18.8 t70 -62.81 -20.47 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 71.42 109.253 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' TRP . 0.0 OUTLIER -78.29 -0.79 30.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 63.35 109.329 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.42 -53.16 3.43 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.966 -1.124 . . . . 61.43 107.966 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.515 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -66.34 -44.35 83.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 64.0 109.366 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -44.76 -27.86 0.56 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.603 1.189 . . . . 60.32 110.009 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.2 tt -53.12 -59.88 3.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 53.35 109.305 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.515 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.5 p90 -94.62 -57.86 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 74.31 108.027 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 31' ' ' ALA . 3.5 t-20 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 72.35 109.29 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 110.993 -0.843 . . . . 62.24 110.993 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.695 ' N ' HD12 ' A' ' 2' ' ' ILE . 1.0 OUTLIER -131.1 116.48 33.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 74.5 109.321 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -98.6 64.7 0.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.52 1.137 . . . . 51.11 111.005 -179.921 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.79 -68.54 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 0.727 . . . . 73.41 109.274 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -90.38 -0.88 57.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 64.43 110.983 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.06 -39.23 58.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.511 1.132 . . . . 62.22 111.003 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.9 mt -60.29 -30.32 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.6 0.823 . . . . 53.45 109.266 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -27.95 69.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 75.23 109.266 -179.934 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.94 -23.52 35.11 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.443 1.09 . . . . 71.34 110.999 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.32 -43.22 98.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 72.33 111.042 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.21 -47.38 50.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 71.14 109.31 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.23 -28.27 7.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 45.34 109.286 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -82.75 -43.39 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 50.03 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.11 -34.56 80.05 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.523 1.139 . . . . 51.23 110.939 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.4 m -58.32 -17.0 16.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 0.731 . . . . 72.04 109.95 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -71.94 -52.28 17.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 73.32 109.36 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tttm . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.475 1.11 . . . . 72.33 109.32 179.943 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.345 -0.613 . . . . 70.2 109.345 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -54.13 149.83 9.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.496 1.123 . . . . 71.3 109.265 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.749 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -68.05 -32.19 72.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 72.05 110.277 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.56 -57.84 3.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 72.43 110.294 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -47.37 -39.9 16.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 1.173 . . . . 54.02 110.273 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.452 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -58.87 -51.66 69.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 62.02 109.311 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.749 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -68.51 -10.62 56.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 55.02 109.371 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.05 -40.09 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 71.21 110.323 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.21 -27.96 47.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 75.05 109.326 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -20.53 65.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 72.13 109.326 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.407 ' O ' ' C ' ' A' ' 30' ' ' TRP . 21.0 mmtt -78.32 -0.77 30.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 63.34 109.341 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.36 -51.03 3.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 71.43 108.009 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.546 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -64.87 -49.57 70.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 35.45 109.332 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.9 m -42.94 -28.19 0.24 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 73.31 110.031 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 19.3 tp -50.6 -56.56 11.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 73.31 109.307 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.546 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.5 p90 -98.02 -56.44 2.49 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 108.014 -1.106 . . . . 74.21 108.014 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.498 HD21 ' HD1' ' A' ' 34' ' ' TRP . 1.3 m-80 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 71.43 109.354 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 110.984 -0.846 . . . . 64.52 110.984 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 mt -103.64 85.43 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.54 0.788 . . . . 73.35 109.243 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.9 77.54 0.26 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 75.13 111.019 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -56.9 -25.97 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 50.42 109.28 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.462 ' CD2' ' N ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -82.86 -35.28 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 73.14 111.0 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.28 -31.21 59.58 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.477 1.111 . . . . 72.45 111.044 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 24.9 mt -79.18 -21.36 46.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 0.765 . . . . 71.22 109.327 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.71 -26.32 67.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 53.54 109.354 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.04 -32.05 21.67 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.466 1.104 . . . . 70.04 111.006 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -57.72 -41.39 81.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 70.31 111.019 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.493 ' CD1' ' N ' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -74.12 -42.38 60.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 74.13 109.336 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.55 -34.54 69.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.085 . . . . 63.02 109.277 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.37 -43.45 90.73 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.102 . . . . 62.42 109.277 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.49 -33.28 86.82 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.498 1.124 . . . . 73.3 110.984 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.7 -34.15 67.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 0.794 . . . . 65.23 109.966 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 24.3 mmmt -62.54 -61.44 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 73.44 109.293 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 74.33 109.354 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.268 -0.641 . . . . 75.24 109.268 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -57.12 152.98 12.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 73.04 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.519 ' O ' HD22 ' A' ' 25' ' ' LEU . 6.8 pt-20 -57.54 -23.48 50.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 62.23 110.312 179.901 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -45.33 -52.9 9.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 61.24 110.27 -179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.02 -47.54 53.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 74.33 110.262 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.472 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -45.82 -58.89 3.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.095 . . . . 70.33 109.321 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.519 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -53.28 -37.94 62.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 63.1 109.33 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.25 -44.38 75.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.509 1.13 . . . . 65.13 110.308 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.609 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.68 -27.81 50.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 65.44 109.366 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -62.81 -20.59 65.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 75.2 109.334 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' TRP . 2.6 mptm? -78.21 -0.82 30.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 63.23 109.387 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.609 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.37 -49.95 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 73.31 107.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.549 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -66.1 -47.72 73.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 62.45 109.32 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -43.88 -28.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 62.22 110.05 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 20.0 tp -51.48 -54.57 25.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 62.21 109.317 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.549 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.6 p90 -100.44 -56.33 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.118 . . . . 71.31 107.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' ALA . 6.6 t-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 75.21 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.937 -0.865 . . . . 43.14 110.937 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -138.07 163.59 29.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 44.1 109.317 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.84 104.08 2.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.114 . . . . 23.03 111.005 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.432 ' HB3' ' HG ' ' A' ' 8' ' ' LEU . . . -61.27 -77.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 0.748 . . . . 71.42 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 44.2 t80 -94.6 -64.11 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.589 1.181 . . . . 62.01 111.009 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.65 -52.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.447 1.092 . . . . 74.12 110.994 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -82.8 -11.06 58.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 0.809 . . . . 64.45 109.311 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.432 ' HG ' ' HB3' ' A' ' 4' ' ' ALA . 3.1 mm? -63.64 -17.55 63.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 64.45 109.32 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.58 53.53 0.14 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.477 1.111 . . . . 71.44 111.017 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.91 -39.12 64.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 0.728 . . . . 65.31 110.985 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -75.81 -44.24 42.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 72.33 109.318 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.09 -29.61 45.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 54.12 109.326 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.92 -43.46 81.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 73.41 109.255 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.39 -36.06 77.3 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.497 1.123 . . . . 74.53 111.029 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.9 t -59.5 -16.98 28.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 64.24 110.02 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -42.12 99.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.34 109.3 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 75.52 109.282 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 34.7 mtmt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.31 -0.626 . . . . 72.13 109.31 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.1 m120 -92.79 148.49 21.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.598 1.186 . . . . 64.33 109.314 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.586 ' O ' HD22 ' A' ' 25' ' ' LEU . 18.3 pt-20 -53.73 -38.88 64.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 73.31 110.301 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' GLU . 18.9 mt-30 -43.06 -54.9 4.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.097 . . . . 73.32 110.313 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -46.38 -41.54 13.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 72.45 110.296 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.474 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -64.4 -47.23 79.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 75.41 109.295 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.59 HD13 ' N ' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -93.25 26.7 2.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 63.43 109.247 -179.894 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 22' ' ' GLN . 15.8 tt0 -60.63 -40.77 93.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 70.33 110.329 179.92 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.6 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.0 -28.17 32.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 65.34 109.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -62.78 -20.4 64.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 62.25 109.257 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 13.5 mmtm -78.32 -0.78 30.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 72.45 109.332 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.6 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.34 -52.77 3.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.562 1.164 . . . . 54.03 108.064 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.497 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -70.83 -45.57 64.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 71.53 109.342 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.3 t -42.79 -29.37 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 44.31 109.98 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.403 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -51.42 -59.49 4.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.526 1.141 . . . . 51.31 109.287 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.573 ' CZ3' ' O ' ' A' ' 30' ' ' TRP . 47.5 p90 -96.19 -54.63 3.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 75.11 107.931 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.468 HD22 ' HB1' ' A' ' 31' ' ' ALA . 36.5 m-20 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 74.22 109.347 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 110.967 -0.853 . . . . 71.22 110.967 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.2 mt -126.58 146.52 32.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 62.32 109.252 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -59.01 -153.82 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 64.03 111.002 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.42 -77.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 54.02 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 44.0 t80 -94.74 -63.06 1.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 73.55 110.99 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -173.44 -86.67 0.06 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.479 1.112 . . . . 75.4 111.053 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.823 HD13 ' O ' ' A' ' 7' ' ' LEU . 2.9 tm? -77.63 -10.48 59.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 0.734 . . . . 74.01 109.286 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.19 -17.65 20.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 75.11 109.337 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.81 46.86 0.12 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.581 1.176 . . . . 54.11 110.942 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -68.51 -40.4 80.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 0.73 . . . . 72.01 110.947 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -75.39 -46.21 34.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 62.03 109.277 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -52.53 -27.54 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 73.04 109.309 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -58.92 -43.42 91.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 42.35 109.317 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.69 -46.14 55.46 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.506 1.129 . . . . 63.21 110.979 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.9 t -81.91 5.28 19.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 0.818 . . . . 73.2 110.055 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 12' ' ' ALA . 0.0 OUTLIER -54.03 -20.59 6.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 72.42 109.317 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 72.13 109.277 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 109.324 -0.621 . . . . 62.41 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -57.0 148.22 21.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 74.41 109.296 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.73 ' O ' HD22 ' A' ' 25' ' ' LEU . 8.7 pt-20 -59.45 -33.52 71.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 73.21 110.305 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 26' ' ' GLU . 3.0 mp0 -43.98 -41.71 5.53 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 74.11 110.372 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -52.91 -42.65 65.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.586 1.179 . . . . 75.42 110.315 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.528 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.6 OUTLIER -64.67 -39.94 94.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 74.42 109.293 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.73 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -93.69 17.35 12.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.44 109.334 179.94 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 22' ' ' GLN . 21.0 tt0 -56.33 -40.27 74.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.547 1.154 . . . . 71.42 110.263 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.606 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.15 -28.23 32.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 62.04 109.257 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.79 -20.4 64.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.54 1.15 . . . . 73.34 109.285 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.414 ' O ' ' C ' ' A' ' 30' ' ' TRP . 0.0 OUTLIER -78.33 -0.82 30.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 72.53 109.194 -179.935 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.606 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.36 -49.37 3.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 75.53 107.999 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.543 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -71.84 -42.73 66.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 63.44 109.329 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 32.6 t -47.68 -26.03 1.4 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 64.34 110.056 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -52.93 -58.05 8.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 73.31 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.543 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.6 p90 -95.14 -58.86 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.981 -1.118 . . . . 73.35 107.981 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.421 ' N ' ' CD1' ' A' ' 34' ' ' TRP . 59.6 t-20 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 73.4 109.259 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.022 -0.831 . . . . 60.01 111.022 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.551 ' O ' HG22 ' A' ' 2' ' ' ILE . 2.7 mp -103.33 63.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.426 0.721 . . . . 62.53 109.359 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 6' ' ' GLY . . . -162.31 68.2 0.23 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.456 1.097 . . . . 51.25 111.017 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -41.26 -37.02 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 0.758 . . . . 42.33 109.268 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -96.45 -26.04 15.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 64.53 111.051 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 3' ' ' GLY . . . -81.14 6.5 63.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.487 1.117 . . . . 72.42 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.604 ' C ' HD23 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -77.57 -1.36 30.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 0.797 . . . . 74.11 109.293 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.578 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.2 tp -59.35 -57.46 12.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.13 109.302 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.15 -40.95 94.41 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 72.04 111.007 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.444 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 12.0 t80 -55.9 -57.54 11.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 0.731 . . . . 74.41 110.969 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.3 -46.5 88.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 71.34 109.287 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.57 -33.35 21.52 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.536 1.147 . . . . 63.45 109.302 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -70.41 -43.12 70.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 53.12 109.263 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.7 -32.49 83.21 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 44.43 110.99 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -57.1 -19.35 19.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.428 0.722 . . . . 64.52 109.989 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.6 mmmt -64.43 -37.71 88.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 63.13 109.335 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 65.21 109.282 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 21.7 ttpp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.323 -0.621 . . . . 71.12 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -99.15 162.66 12.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.499 1.124 . . . . 54.11 109.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.657 ' O ' HD22 ' A' ' 25' ' ' LEU . 17.4 pt-20 -69.32 -34.42 74.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.425 1.078 . . . . 73.01 110.252 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -45.06 -45.88 11.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 70.21 110.272 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.41 -47.38 62.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 72.23 110.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.8 -52.47 63.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 65.21 109.298 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.657 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.6 OUTLIER -63.14 -14.87 53.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 65.4 109.334 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.88 -43.37 22.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 72.41 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.603 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.59 -28.02 45.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 73.24 109.266 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -62.78 -20.59 65.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 75.01 109.218 -179.921 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 32' ' ' SER . 16.4 mmtt -78.27 -0.74 29.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 64.3 109.288 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.603 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.41 -51.89 3.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 74.25 107.977 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.719 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -68.93 -38.11 79.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 72.03 109.32 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 29' ' ' LYS . 7.3 t -45.98 -24.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 71.23 109.96 -179.914 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.8 mt -72.38 -61.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 72.43 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.472 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.9 p-90 -112.97 -57.64 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.912 -1.144 . . . . 74.23 107.912 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.719 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.4 t-20 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 63.13 109.302 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.962 0 N-CA-C 111.013 -0.835 . . . . 71.54 111.013 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt -107.37 87.86 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.465 0.744 . . . . 74.22 109.324 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 7' ' ' LEU . . . -49.6 93.75 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.528 1.143 . . . . 60.33 111.034 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.75 -35.7 77.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 0.774 . . . . 41.31 109.334 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 8.9 m-30 -78.43 -7.24 57.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 75.25 111.0 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -120.57 -1.41 12.11 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.53 1.144 . . . . 72.31 110.906 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.549 ' HG ' HD23 ' A' ' 11' ' ' LEU . 10.6 tp -70.0 -12.57 61.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 0.755 . . . . 72.35 109.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.5 tp -66.65 -56.89 8.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 62.13 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.18 -21.23 78.44 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 72.32 111.086 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -68.31 -43.83 76.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 71.54 110.99 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.549 HD23 ' HG ' ' A' ' 7' ' ' LEU . 2.7 mm? -69.69 -46.59 65.71 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 62.22 109.287 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.62 -30.18 65.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 71.23 109.316 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.81 -43.39 98.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.414 1.071 . . . . 65.3 109.271 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.47 -36.75 24.51 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 74.24 111.003 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -61.1 -34.13 74.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 0.739 . . . . 44.54 109.977 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.8 mmmt -65.59 -18.65 65.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 74.01 109.205 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.559 1.162 . . . . 74.54 109.255 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.298 -0.631 . . . . 74.23 109.298 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -103.96 -155.73 0.54 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 74.04 109.303 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.69 ' O ' HD22 ' A' ' 25' ' ' LEU . 1.2 pt-20 -49.19 -23.9 1.5 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 75.15 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -40.31 -53.34 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 64.41 110.324 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 26' ' ' GLU . 26.9 tt0 -61.69 -39.32 91.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 74.33 110.306 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.417 ' N ' ' O ' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -46.96 -54.19 10.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 54.43 109.285 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.69 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.8 OUTLIER -55.18 -27.88 48.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 74.24 109.324 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.8 OUTLIER -70.48 -40.06 73.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 73.41 110.343 179.92 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.608 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.91 -27.87 49.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 72.3 109.275 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -20.49 65.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 64.25 109.202 -179.892 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.413 ' O ' ' N ' ' A' ' 32' ' ' SER . 28.6 mmtm -78.3 -0.8 30.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 71.54 109.298 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.608 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.41 -52.33 3.59 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.943 -1.132 . . . . 74.14 107.943 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.707 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -70.49 -38.06 74.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 63.13 109.299 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 29' ' ' LYS . 6.6 t -45.87 -24.98 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 54.23 110.007 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.2 mt -72.27 -61.35 1.83 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.15 . . . . 54.32 109.362 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.467 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.9 p-90 -112.94 -57.56 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 72.12 107.98 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.707 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.5 t-20 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 74.23 109.357 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 111.038 -0.825 . . . . 53.03 111.038 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 12.0 mt -79.55 -80.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 0.788 . . . . 71.21 109.291 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -134.6 155.65 22.05 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.533 1.146 . . . . 73.2 111.007 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.47 -32.41 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 0.759 . . . . 44.51 109.295 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -89.72 -0.97 57.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 75.42 110.954 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -91.18 -105.82 1.39 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 54.43 110.998 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.7 tp -74.22 -46.14 43.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 73.15 109.277 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.435 ' HA ' HD23 ' A' ' 8' ' ' LEU . 0.7 OUTLIER -60.61 -15.99 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 61.42 109.303 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.53 21.82 5.63 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.443 1.089 . . . . 42.51 110.975 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.91 -33.7 70.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 72.01 110.988 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.41 -47.26 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 60.53 109.299 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.26 -28.74 67.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 72.32 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.474 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -59.28 -43.25 92.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 31.24 109.276 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.76 -39.35 55.52 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.595 1.184 . . . . 61.45 110.998 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -80.59 -0.78 39.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 73.4 109.984 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -60.66 -24.02 65.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.628 1.205 . . . . 70.31 109.34 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.0 tttp . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 70.42 109.324 179.988 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 24.7 ttpt . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.274 -0.639 . . . . 74.42 109.274 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -102.68 176.34 5.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 74.24 109.303 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.677 ' O ' HD22 ' A' ' 25' ' ' LEU . 13.4 pt-20 -66.2 -32.94 74.68 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.458 1.099 . . . . 75.23 110.265 -179.929 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.74 -49.08 4.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 51.34 110.322 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -51.64 -52.68 45.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 63.14 110.274 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -51.53 -52.22 48.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 75.44 109.26 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.677 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -63.42 -23.62 67.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 75.3 109.284 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.68 -42.84 81.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 55.23 110.245 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.612 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.2 -27.91 47.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 61.13 109.317 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -62.73 -20.46 64.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 64.02 109.281 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.0 OUTLIER -78.29 -0.77 30.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 64.53 109.269 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.612 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.53 -48.84 4.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 72.24 107.992 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.71 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -71.59 -39.1 70.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 75.45 109.251 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 4.0 p -45.68 -25.04 0.42 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.444 1.09 . . . . 71.25 110.026 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.1 mt -72.44 -61.28 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 74.11 109.306 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.476 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.5 p-90 -112.93 -57.52 2.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 73.15 108.044 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.71 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.6 t30 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 70.25 109.301 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 110.989 -0.845 . . . . 74.31 110.989 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -133.97 20.99 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.522 0.778 . . . . 72.41 109.243 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.25 152.15 11.87 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.508 1.13 . . . . 63.02 111.059 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -47.09 -78.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 73.4 109.295 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -85.85 -62.17 1.58 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 74.31 110.98 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.53 -52.51 0.07 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.483 1.114 . . . . 63.03 111.02 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.29 -16.73 61.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 72.41 109.27 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.7 -12.46 60.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 61.34 109.311 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -121.82 10.31 9.65 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.501 1.125 . . . . 74.22 111.055 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.5 t80 -58.87 -44.98 91.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 0.731 . . . . 70.44 110.987 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -67.72 -43.79 79.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 73.03 109.354 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.05 -36.23 60.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 60.25 109.323 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.6 -43.43 84.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 62.13 109.29 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.83 -33.12 70.47 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.467 1.104 . . . . 60.34 110.965 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.56 3.81 23.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 61.11 109.994 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -18.78 64.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 73.34 109.274 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.4 mmtt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 74.13 109.297 -179.981 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 14.2 mtpt . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.288 -0.634 . . . . 73.41 109.288 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -118.77 -84.94 0.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 74.43 109.329 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.531 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.0 OUTLIER -78.83 -32.88 46.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 75.41 110.273 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -47.27 -46.55 24.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 74.1 110.334 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' GLU . 56.7 tt0 -65.75 -39.46 91.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 74.41 110.253 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.09 -49.16 16.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 71.22 109.253 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.531 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.3 OUTLIER -61.64 -32.99 73.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 62.03 109.305 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLU . 1.9 tt0 -63.96 -41.48 97.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 63.04 110.278 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.66 -28.03 51.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.176 . . . . 73.43 109.327 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -62.66 -20.53 64.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.087 . . . . 73.33 109.312 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.5 OUTLIER -78.33 -0.66 29.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 73.23 109.339 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.52 -52.77 3.61 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.946 -1.131 . . . . 73.42 107.946 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.716 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -65.15 -39.85 93.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 74.43 109.246 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -45.6 -25.17 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 75.42 109.974 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.408 ' N ' ' C ' ' A' ' 31' ' ' ALA . 13.2 mt -72.85 -61.22 1.88 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 71.13 109.296 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.486 ' CZ3' ' O ' ' A' ' 35' ' ' ASN . 62.0 p-90 -112.86 -57.56 2.27 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.999 -1.111 . . . . 74.1 107.999 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.716 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.2 t30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.08 . . . . 74.12 109.278 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 N-CA-C 111.033 -0.827 . . . . 75.24 111.033 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.3 mt -113.42 117.4 55.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 71.52 109.273 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -143.6 82.29 0.21 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.433 1.083 . . . . 43.21 110.966 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.04 -33.85 73.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 75.12 109.354 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -83.02 -3.8 57.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 72.31 111.022 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -78.23 57.82 4.03 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 54.2 110.993 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -62.77 -31.39 72.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.418 0.717 . . . . 72.52 109.227 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.62 -17.37 63.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 64.04 109.291 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -92.18 -14.7 55.63 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.428 1.08 . . . . 61.4 111.018 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 9.5 t80 -57.5 -34.19 68.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.764 . . . . 62.13 111.013 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -74.79 -45.58 42.67 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.536 1.148 . . . . 54.25 109.295 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.76 -27.67 5.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 62.14 109.293 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.14 -43.4 98.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 50.41 109.306 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.22 -37.29 10.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.551 1.157 . . . . 53.52 110.97 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 58.7 m -71.5 -33.75 69.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 0.766 . . . . 45.2 109.981 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt -61.95 -17.67 57.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 51.13 109.235 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.2 mttt . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 75.32 109.334 -179.966 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.625 . . . . 63.44 109.311 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -60.8 123.43 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 64.13 109.239 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.7 ' O ' HD22 ' A' ' 25' ' ' LEU . 11.3 pt-20 -50.46 -39.38 47.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 72.11 110.265 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' GLU . 0.5 OUTLIER -47.36 -39.42 15.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.397 1.06 . . . . 75.34 110.312 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -51.16 -42.34 60.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.111 . . . . 70.31 110.272 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.455 ' C ' HD13 ' A' ' 25' ' ' LEU . 4.5 mm? -66.62 -42.13 87.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 74.21 109.318 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.7 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -91.31 19.37 6.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 73.41 109.274 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 22' ' ' GLN . 80.5 tt0 -69.86 -40.67 75.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 70.53 110.267 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.609 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -75.84 -27.68 57.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 53.15 109.284 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -62.75 -20.39 64.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 70.32 109.294 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 32' ' ' SER . 4.8 mptt -78.37 -0.76 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.166 . . . . 74.43 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.609 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 6.0 m95 -41.47 -58.82 1.77 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 72.21 108.037 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.714 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -56.51 -39.41 73.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 55.34 109.297 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.6 OUTLIER -45.77 -24.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 65.51 109.937 -179.945 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.533 HD12 ' HA ' ' A' ' 33' ' ' LEU . 4.2 tp -72.53 -61.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.32 109.344 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.485 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 61.5 p-90 -113.02 -57.46 2.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.967 -1.123 . . . . 73.32 107.967 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.714 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.7 t-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 72.32 109.34 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.997 -0.841 . . . . 63.24 110.997 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 13.8 pt -100.68 -35.69 4.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 0.785 . . . . 75.24 109.347 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -164.37 132.34 2.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.42 1.075 . . . . 45.3 111.009 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -19.83 61.49 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.452 0.737 . . . . 74.42 109.36 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -82.78 -19.85 36.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 73.22 110.962 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.47 62.0 4.63 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.534 1.146 . . . . 43.43 111.06 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.75 -12.59 60.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.559 0.799 . . . . 73.55 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.6 mt -49.06 -27.28 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 72.43 109.309 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.83 49.74 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 60.34 110.935 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -62.56 -39.35 93.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 73.42 110.947 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -74.91 -46.43 35.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 60.25 109.334 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.79 -28.15 69.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 62.04 109.387 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -77.8 -43.45 30.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 74.31 109.269 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -34.51 73.6 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 42.1 111.042 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 p -57.26 -18.45 16.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 73.15 110.003 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -57.02 -20.56 24.94 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 70.41 109.287 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.9 mmpp? . . . . . 0 C--N 1.326 -0.417 0 O-C-N 124.428 1.08 . . . . 75.31 109.242 179.972 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.309 -0.626 . . . . 63.42 109.309 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.6 m-80 -78.09 151.52 33.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 72.24 109.279 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -54.53 -34.82 62.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 63.34 110.309 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -40.91 -48.92 3.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.422 1.076 . . . . 74.1 110.255 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -47.93 -47.51 32.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 75.4 110.271 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.64 -51.44 55.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 75.32 109.26 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.41 HD13 ' N ' ' A' ' 25' ' ' LEU . 0.3 OUTLIER -58.88 -24.6 62.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 72.43 109.316 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.41 ' CB ' ' O ' ' A' ' 23' ' ' GLU . 3.1 tt0 -65.91 -41.49 91.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 74.54 110.265 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.7 -27.93 50.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 1.166 . . . . 54.42 109.31 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -62.76 -20.58 65.09 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.423 1.077 . . . . 73.3 109.299 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 30' ' ' TRP . 7.0 mmtm -78.34 -0.72 30.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 75.11 109.278 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.35 -55.98 2.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 54.4 108.007 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.719 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -60.07 -44.85 94.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 74.22 109.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 4.7 t -39.38 -29.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 62.35 110.017 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -67.32 -61.46 1.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 74.35 109.326 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.47 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 63.1 p-90 -113.11 -57.86 2.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 73.32 107.979 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.719 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 3.4 t30 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 74.14 109.22 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 110.974 -0.851 . . . . 70.23 110.974 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 mp -112.85 69.89 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 72.53 109.284 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -133.89 148.51 19.45 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.527 1.142 . . . . 74.2 111.032 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.37 -26.71 68.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 74.24 109.301 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -81.75 -2.18 49.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 73.13 111.026 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -80.61 -117.36 0.36 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.496 1.122 . . . . 60.43 110.988 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -23.29 62.49 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 0.769 . . . . 74.23 109.33 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 8' ' ' LEU . 0.3 OUTLIER -68.79 -21.54 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 74.15 109.299 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.61 -12.69 55.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 54.22 110.965 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -69.92 -33.72 72.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 75.33 110.949 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -76.25 -46.11 29.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 72.02 109.381 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.39 -29.65 49.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 54.33 109.304 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.08 -43.54 78.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 74.34 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.27 -33.25 83.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 71.11 111.022 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -68.27 -27.3 66.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 71.02 110.011 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.5 mtmm -68.35 -24.32 64.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 74.14 109.295 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 52.14 109.334 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.294 -0.632 . . . . 72.41 109.294 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 82.1 m-20 -105.17 153.75 21.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 74.34 109.31 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.889 ' O ' HD22 ' A' ' 25' ' ' LEU . 14.2 pt-20 -58.77 -40.76 84.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 70.44 110.283 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 28.7 mm-40 -40.57 -49.93 2.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 75.21 110.32 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -63.04 -46.22 88.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 71.1 110.286 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.04 -46.42 33.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 70.25 109.324 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.889 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.6 OUTLIER -65.19 -29.65 70.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 55.53 109.318 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 23' ' ' GLU . 2.1 tt0 -56.2 -39.91 73.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 75.31 110.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -73.72 -27.76 61.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 72.34 109.288 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -62.73 -20.83 65.31 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 73.25 109.316 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.425 ' CA ' ' HB3' ' A' ' 32' ' ' SER . 5.0 mptp? -78.21 -0.84 30.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 74.4 109.31 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.7 m95 -41.31 -50.0 3.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 74.55 107.948 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.701 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -73.28 -45.75 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.082 . . . . 74.52 109.35 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.425 ' HB3' ' CA ' ' A' ' 29' ' ' LYS . 1.5 t -39.29 -29.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 64.43 110.017 179.939 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 31' ' ' ALA . 6.5 tp -67.19 -61.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 75.24 109.378 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.493 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 61.4 p-90 -113.11 -57.79 2.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 73.31 108.032 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.701 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.1 t-20 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 44.03 109.262 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.032 -0.827 . . . . 62.3 111.032 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -147.94 139.85 18.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 0.774 . . . . 63.21 109.264 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -172.7 -67.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.478 1.111 . . . . 73.51 111.045 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.1 -52.01 65.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 0.779 . . . . 62.55 109.312 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 33.9 m-85 -88.76 -2.94 58.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 62.1 110.993 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.76 19.76 51.01 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.482 1.114 . . . . 71.42 111.003 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.6 mt -66.57 -38.88 88.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 0.772 . . . . 53.25 109.24 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.455 ' HA ' HD13 ' A' ' 8' ' ' LEU . 2.0 mm? -65.74 -17.9 64.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.414 1.071 . . . . 75.03 109.37 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.03 -22.18 39.48 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.515 1.134 . . . . 74.35 110.983 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.41 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 1.9 t80 -58.75 -44.2 90.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 0.776 . . . . 74.25 111.026 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.435 HD13 ' HA ' ' A' ' 11' ' ' LEU . 3.3 mm? -72.64 -44.39 61.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 64.44 109.291 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.46 -28.43 59.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 74.25 109.314 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -59.56 -43.48 93.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 63.01 109.298 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.34 -32.22 60.27 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.54 1.15 . . . . 72.54 111.042 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.28 4.41 20.62 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.504 0.767 . . . . 74.41 110.019 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.81 -25.07 25.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 64.25 109.296 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.0 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 74.44 109.31 -179.966 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.305 -0.628 . . . . 52.01 109.305 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -96.33 147.8 23.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 70.42 109.306 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -52.95 -28.27 22.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 74.35 110.343 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.0 -54.49 2.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.542 1.151 . . . . 74.32 110.391 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 47.8 tt0 -51.92 -45.31 64.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 64.43 110.362 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.417 HD13 ' HA ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -43.44 -48.18 7.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 73.14 109.261 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.32 -43.56 98.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 75.41 109.355 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -55.2 -39.82 70.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.565 1.165 . . . . 72.04 110.228 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.608 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -81.87 -28.16 33.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 44.11 109.314 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -62.74 -20.4 64.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.43 1.081 . . . . 73.11 109.281 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.415 ' O ' ' C ' ' A' ' 30' ' ' TRP . 9.6 mptt -78.36 -0.76 30.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 74.42 109.26 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.608 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.42 -46.98 3.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 73.45 108.009 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.491 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -72.74 -48.37 39.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 75.25 109.261 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 31.1 t -38.73 -29.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 75.23 109.98 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 31' ' ' ALA . 52.0 mt -64.95 -61.21 2.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 50.41 109.291 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.603 ' CE3' ' C ' ' A' ' 35' ' ' ASN . 45.9 p-90 -112.99 -57.69 2.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 63.43 108.031 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.603 ' C ' ' CE3' ' A' ' 34' ' ' TRP . 38.7 t-20 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 73.03 109.29 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.036 -0.826 . . . . 54.2 111.036 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pp -86.89 164.14 2.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 44.32 109.297 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -119.81 122.29 5.23 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 75.1 111.006 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -56.13 -78.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.506 0.768 . . . . 73.31 109.242 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -92.49 -56.33 3.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.611 1.194 . . . . 73.14 110.988 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -168.04 -106.74 0.19 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.531 1.145 . . . . 70.44 111.04 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -28.6 16.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 72.31 109.344 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.9 -29.37 69.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 71.1 109.336 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.52 -25.27 43.46 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.503 1.127 . . . . 72.03 110.961 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.49 -39.02 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 75.33 111.016 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.448 ' N ' ' CD2' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -72.74 -46.76 51.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 70.21 109.326 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.09 -29.75 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 71.03 109.339 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.23 -43.4 86.75 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 45.14 109.344 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.53 -34.46 79.05 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.464 1.102 . . . . 71.03 110.975 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -58.34 -22.56 53.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.22 110.016 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.9 mmtt -57.61 -55.43 34.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 51.14 109.322 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 17.0 mttt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 64.45 109.283 -179.972 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.33 -0.619 . . . . 64.14 109.33 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 -95.08 161.14 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 45.3 109.273 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.767 ' O ' HD22 ' A' ' 25' ' ' LEU . 3.5 pt-20 -65.35 -24.24 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 64.41 110.224 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.26 -42.59 1.02 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 75.1 110.296 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -66.8 -50.88 61.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 64.43 110.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -40.56 -60.09 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 75.42 109.304 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.767 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.9 OUTLIER -45.0 -45.95 10.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 73.43 109.363 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.1 tt0 -55.12 -40.04 70.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 64.43 110.243 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.612 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -75.79 -27.52 58.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 74.34 109.28 -179.924 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -62.88 -20.58 65.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 72.32 109.279 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.4 OUTLIER -78.29 -0.84 30.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 64.04 109.309 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.612 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.29 -53.74 3.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 74.53 108.04 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.703 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -66.3 -38.11 86.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 74.32 109.3 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 29' ' ' LYS . 1.8 t -45.87 -25.0 0.46 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 65.21 109.94 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.518 HD13 ' HA ' ' A' ' 33' ' ' LEU . 0.1 OUTLIER -72.28 -61.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 53.41 109.292 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.467 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 63.0 p-90 -112.87 -57.6 2.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.501 1.126 . . . . 75.0 108.042 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.703 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 2.8 t30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 54.04 109.279 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.93 0 N-CA-C 110.998 -0.841 . . . . 21.43 110.998 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 pp -121.05 64.89 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.46 0.741 . . . . 74.12 109.25 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -166.88 -55.83 0.03 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.137 . . . . 63.12 110.98 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -57.29 -77.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.584 0.814 . . . . 53.13 109.329 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.411 ' O ' ' CD1' ' A' ' 5' ' ' PHE . 44.3 t80 -94.64 -4.4 47.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 64.34 110.932 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.5 30.45 7.31 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.486 1.116 . . . . 75.4 110.958 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.3 tt -75.19 -20.92 59.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 0.776 . . . . 75.13 109.282 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.6 -18.52 65.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 71.43 109.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.04 3.41 51.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.475 1.109 . . . . 71.01 110.997 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.99 -50.44 19.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 73.14 110.942 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -69.71 -42.01 74.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 74.03 109.333 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.72 -29.05 37.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 72.21 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.56 -43.31 73.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 70.25 109.289 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.06 -33.4 65.3 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.41 1.069 . . . . 60.25 111.016 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 t -59.52 -21.84 60.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 62.22 110.02 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mmtm -54.18 -51.15 65.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 1.088 . . . . 65.21 109.294 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 70.13 109.249 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.32 -0.622 . . . . 61.41 109.32 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.9 m120 -131.0 151.31 51.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 72.33 109.334 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.719 ' O ' HD22 ' A' ' 25' ' ' LEU . 23.9 pt-20 -52.08 -45.4 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 65.24 110.327 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLN . . . . . 0.408 ' N ' ' HG3' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -47.88 -39.86 20.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 65.03 110.301 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -59.57 -41.41 90.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 73.22 110.229 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.83 -57.24 13.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.11 109.279 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.719 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.9 OUTLIER -58.2 -26.7 63.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 70.43 109.329 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -59.92 -44.67 94.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 74.14 110.338 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.611 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.94 -28.03 39.74 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.393 1.058 . . . . 72.3 109.282 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -62.78 -20.45 65.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 70.33 109.297 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 30' ' ' TRP . 23.6 mmtt -78.32 -0.71 29.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 64.44 109.333 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.611 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.43 -57.05 2.31 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.934 -1.135 . . . . 73.13 107.934 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -57.32 -55.93 28.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 64.25 109.327 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.425 ' C ' ' O ' ' A' ' 31' ' ' ALA . 0.2 OUTLIER -37.55 -30.76 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 44.35 109.991 180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.476 ' N ' ' O ' ' A' ' 31' ' ' ALA . 8.5 tp -61.37 -60.94 2.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 73.05 109.357 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.504 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 65.8 p-90 -90.53 -59.29 2.22 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.004 -1.11 . . . . 71.14 108.004 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 10.1 t-20 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.552 1.157 . . . . 74.44 109.277 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.034 -0.826 . . . . 71.11 111.034 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.58 HG22 ' H ' ' A' ' 3' ' ' GLY . 0.2 OUTLIER -114.16 -153.8 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 65.34 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.58 ' H ' HG22 ' A' ' 2' ' ' ILE . . . -86.19 80.49 1.77 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.457 1.098 . . . . 24.15 110.939 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -48.92 -78.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.434 0.726 . . . . 61.33 109.309 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 m-85 -89.99 -62.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 73.42 111.034 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -167.39 91.42 0.1 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.465 1.103 . . . . 62.11 110.96 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.04 -8.35 55.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 75.02 109.303 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -48.49 -40.21 25.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.391 1.057 . . . . 73.35 109.261 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -163.84 34.32 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 75.01 110.95 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.535 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.1 OUTLIER -56.4 -45.16 80.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 73.11 111.01 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.494 HD11 ' CE1' ' A' ' 10' ' ' PHE . 1.6 mm? -77.42 -45.73 24.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 61.54 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.37 -35.67 51.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 42.25 109.286 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.56 -43.12 97.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 74.22 109.344 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.52 -32.91 75.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.54 1.15 . . . . 64.34 110.959 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 m -63.29 -13.83 42.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 0.769 . . . . 41.02 109.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.5 mmtt -58.32 -43.95 88.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 74.31 109.297 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 51.23 109.299 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.4 ttpp . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.277 -0.638 . . . . 72.35 109.277 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -73.21 -173.01 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 64.44 109.314 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.447 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.7 OUTLIER -62.75 -33.71 75.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 75.5 110.342 179.966 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.69 -69.43 0.12 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 74.43 110.285 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.412 ' O ' ' N ' ' A' ' 26' ' ' GLU . 7.4 tp10 -42.24 -47.2 4.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 63.45 110.344 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -41.06 -64.96 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.439 1.087 . . . . 74.11 109.26 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.447 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -49.95 -37.92 34.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 61.04 109.295 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.412 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.8 OUTLIER -55.62 -43.99 76.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 64.12 110.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.598 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.08 -28.03 43.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 75.14 109.31 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.72 -20.46 64.93 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 74.1 109.272 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 32' ' ' SER . 6.2 mmmt -78.32 -0.8 30.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.436 1.085 . . . . 73.24 109.279 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.598 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.4 -52.42 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 73.0 108.033 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -65.62 -39.77 91.85 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 70.32 109.29 -179.909 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -45.66 -25.11 0.43 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 71.55 109.934 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.506 ' HA ' HD13 ' A' ' 33' ' ' LEU . 0.1 OUTLIER -72.96 -61.16 1.91 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 64.41 109.281 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.483 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.2 p-90 -112.88 -57.49 2.28 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.02 -1.104 . . . . 64.25 108.02 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.725 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 74.24 109.306 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.965 -0.854 . . . . 62.45 110.965 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.496 ' O ' HD12 ' A' ' 2' ' ' ILE . 2.3 pp -136.64 162.49 34.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.497 0.763 . . . . 63.11 109.273 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -131.9 52.82 0.82 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.476 1.11 . . . . 63.13 110.981 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.47 -35.98 63.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 0.748 . . . . 73.51 109.285 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -62.16 -53.14 59.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 71.41 110.942 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.88 63.05 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.488 1.117 . . . . 30.34 110.941 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp -77.71 -15.13 59.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 0.789 . . . . 71.12 109.348 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -17.01 63.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 73.21 109.36 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -98.86 -5.86 56.35 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 60.04 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -77.53 -47.21 20.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 73.43 110.994 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -74.27 -41.13 61.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.092 . . . . 62.53 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.26 -29.98 25.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 53.41 109.313 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.73 -43.44 90.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 64.25 109.329 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -57.85 -32.55 66.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.485 1.116 . . . . 64.44 110.995 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.5 m -69.12 -20.26 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 0.742 . . . . 65.13 109.999 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.4 mmmt -65.99 -19.46 65.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 65.41 109.327 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 tttp . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 64.23 109.317 179.987 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.284 -0.636 . . . . 73.41 109.284 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -87.51 155.39 20.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.544 1.152 . . . . 64.35 109.282 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.865 ' O ' HD22 ' A' ' 25' ' ' LEU . 1.2 pt-20 -56.97 -19.19 16.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 72.21 110.22 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -41.99 -43.91 3.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 74.41 110.273 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' GLU . 2.5 tm-20 -69.73 -39.76 76.62 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 54.24 110.291 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.495 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.3 OUTLIER -51.07 -24.82 4.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 72.34 109.31 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.865 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -93.67 30.02 1.88 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 74.13 109.321 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.0 OUTLIER -53.87 -81.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 70.32 110.358 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -67.83 -24.81 65.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.418 1.074 . . . . 72.22 109.304 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.59 -21.35 65.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 72.51 109.308 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.495 ' CD ' ' OG ' ' A' ' 32' ' ' SER . 0.8 OUTLIER -77.01 -0.84 25.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 72.34 109.309 179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.6 m95 -40.37 -55.3 2.26 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.027 -1.101 . . . . 61.13 108.027 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.694 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -55.92 -45.26 78.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 62.33 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.495 ' OG ' ' CD ' ' A' ' 29' ' ' LYS . 1.7 m -39.3 -29.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 63.32 110.037 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.442 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.7 tp -67.11 -61.49 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 65.5 109.252 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.481 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.7 p-90 -113.05 -57.88 2.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 71.13 107.999 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.694 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.7 t-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 65.52 109.267 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.05 -0.82 . . . . 50.43 111.05 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 22.9 mt -113.55 -73.3 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.559 0.799 . . . . 72.12 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.54 126.26 3.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.51 1.131 . . . . 44.4 111.032 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.1 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.787 . . . . 71.12 109.319 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.51 ' CD2' ' C ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.92 0.71 17.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 72.34 110.972 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.4 ' N ' ' CD2' ' A' ' 5' ' ' PHE . . . -82.9 -16.02 71.22 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.445 1.091 . . . . 32.54 111.004 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.11 -31.3 13.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 64.51 109.334 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.91 -8.22 54.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 63.22 109.33 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -142.91 32.11 1.94 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 63.43 110.986 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.2 t80 -66.2 -41.58 89.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.74 . . . . 74.34 110.995 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.458 HD22 ' H ' ' A' ' 11' ' ' LEU . 1.4 mm? -77.0 -43.83 33.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 73.44 109.265 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.94 -29.38 60.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 71.12 109.296 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -56.5 -43.23 79.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 73.43 109.278 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.62 -32.17 80.71 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 55.12 111.017 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 30.3 t -80.34 3.15 22.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 0.806 . . . . 75.12 109.974 -179.928 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.9 OUTLIER -59.21 -46.56 88.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 65.33 109.343 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 40.2 mttp . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.424 1.077 . . . . 75.52 109.293 179.98 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.9 mtmt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.385 -0.598 . . . . 70.5 109.385 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 8.8 m-20 -73.78 163.03 28.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.08 . . . . 74.01 109.302 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.613 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.0 OUTLIER -65.91 -23.83 66.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 62.13 110.332 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -43.55 -42.62 5.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.492 1.12 . . . . 72.35 110.312 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -63.4 -41.49 98.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 75.31 110.325 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.409 ' HA ' HD13 ' A' ' 24' ' ' LEU . 2.7 mm? -56.35 -37.97 70.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 64.03 109.31 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.613 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.3 OUTLIER -75.91 -27.09 57.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.568 1.167 . . . . 74.15 109.287 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -61.83 -39.57 92.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 72.44 110.335 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.8 -27.79 50.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 63.32 109.297 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 34.4 t0 -62.76 -20.53 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 53.23 109.313 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.0 OUTLIER -78.29 -0.82 30.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 73.1 109.339 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.4 -58.3 1.91 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 73.34 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -59.49 -38.13 80.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 53.23 109.278 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 1.1 p -45.8 -25.03 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.567 1.167 . . . . 73.34 109.97 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 7.1 tp -72.3 -61.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 65.21 109.346 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.471 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.8 p-90 -112.96 -57.54 2.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 74.22 108.042 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.725 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.9 t-20 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 52.25 109.233 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.973 -0.851 . . . . 33.55 110.973 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.4 pt -50.73 177.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 0.789 . . . . 61.11 109.372 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.4 124.63 2.68 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.477 1.111 . . . . 62.32 110.99 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.13 -24.3 67.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 64.32 109.316 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.412 ' CD1' ' N ' ' A' ' 5' ' ' PHE . 5.0 m-30 -81.6 -5.18 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 74.21 111.011 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -97.67 -40.24 3.68 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.512 1.132 . . . . 25.41 110.987 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -75.75 -3.43 34.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.772 . . . . 70.32 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -45.7 -32.1 2.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 64.11 109.317 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -176.92 42.36 0.1 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.55 1.156 . . . . 70.02 111.004 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.424 ' HB3' HD22 ' A' ' 11' ' ' LEU . 13.5 t80 -53.45 -49.49 67.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.447 0.734 . . . . 74.0 110.96 -179.925 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.519 HD22 ' N ' ' A' ' 11' ' ' LEU . 2.6 mm? -71.2 -41.2 70.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.11 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -49.58 -27.66 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 73.21 109.318 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -55.11 -43.45 74.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 64.24 109.299 179.949 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.32 -40.94 47.55 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.458 1.099 . . . . 72.5 110.929 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 t -81.22 4.22 21.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 60.43 110.014 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.437 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -55.18 -20.95 11.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 73.52 109.367 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.4 ttmt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 64.51 109.31 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.2 tpmt? . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.326 -0.62 . . . . 74.1 109.326 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.9 m-80 -124.48 -79.94 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 63.21 109.335 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.924 ' O ' HD22 ' A' ' 25' ' ' LEU . 10.9 pt-20 -78.03 -36.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 61.11 110.317 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.1 mp0 -39.44 -56.38 1.61 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.11 . . . . 33.31 110.309 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.431 ' O ' ' CB ' ' A' ' 26' ' ' GLU . 6.3 tt0 -55.06 -39.96 69.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 73.03 110.303 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.52 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.2 OUTLIER -58.74 -36.65 74.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 53.01 109.303 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.924 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -94.11 21.04 7.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 73.23 109.3 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.431 ' CB ' ' O ' ' A' ' 23' ' ' GLU . 17.5 tt0 -72.92 -40.89 65.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.509 1.131 . . . . 71.52 110.264 -179.937 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.576 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.05 -27.06 33.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 75.23 109.282 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -62.11 -19.8 63.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.088 . . . . 75.51 109.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 32' ' ' SER . 0.4 OUTLIER -78.46 1.13 23.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.41 109.289 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.576 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.5 m95 -45.24 -52.17 9.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 74.41 107.991 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.477 ' O ' ' N ' ' A' ' 34' ' ' TRP . . . -66.81 -29.28 69.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 74.12 109.269 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' SER . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' LYS . 1.7 t -43.9 -29.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 52.33 109.966 -179.912 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.464 ' HA ' HD23 ' A' ' 33' ' ' LEU . 7.4 mt -92.91 -33.99 13.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 72.31 109.374 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' TRP . . . . . 0.611 ' CD1' ' C ' ' A' ' 34' ' ' TRP . 0.0 OUTLIER -41.02 -32.02 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 73.55 108.006 -179.939 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASN . . . . . 0.431 ' N ' ' C ' ' A' ' 33' ' ' LEU . 64.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 71.24 109.274 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.297 -0.631 . . . . 75.540000000000006 109.297 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -73.87 -17.64 61.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 74.340000000000003 109.235 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -153.85 38.61 0.7 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 63.109999999999999 110.945 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.413 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.0 t80 -76.33 -48.61 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 0.77 . . . . 74.040000000000006 110.953 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.401 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.9 mp -67.1 -44.75 79.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 65.030000000000001 109.369 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.65 -29.9 66.91 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.536 1.148 . . . . 54.149999999999999 109.338 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -64.48 -43.35 94.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 71.430000000000007 109.295 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.14 -33.77 30.87 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.415 1.072 . . . . 62.520000000000003 111.0 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 63.2 m -81.56 -38.16 26.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.732 . . . . 70.310000000000002 109.999 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.2 mmtp . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 75.230000000000004 109.292 -179.99 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.269 -0.641 . . . . 60.240000000000002 109.269 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.7 mp -71.83 -11.95 61.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 74.420000000000002 109.358 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -161.5 40.1 0.4 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.544 1.153 . . . . 44.420000000000002 111.084 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -54.73 -39.14 67.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 0.804 . . . . 72.340000000000003 110.959 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.496 ' N ' HD23 ' A' ' 11' ' ' LEU . 5.0 mt -76.04 -40.57 53.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 72.140000000000001 109.302 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.2 -28.35 7.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 71.510000000000005 109.284 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.95 -43.28 77.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 54.200000000000003 109.326 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.87 -38.61 60.35 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 70.099999999999994 111.008 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 10.9 t -81.73 5.03 19.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 63.329999999999998 109.989 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 64.040000000000006 109.305 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.9 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.266 -0.642 . . . . 53.450000000000003 109.266 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -27.95 69.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 75.230000000000004 109.266 -179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.94 -23.52 35.11 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.443 1.09 . . . . 71.340000000000003 110.999 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.32 -43.22 98.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 72.329999999999998 111.042 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.21 -47.38 50.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 71.140000000000001 109.31 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.23 -28.27 7.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 45.340000000000003 109.286 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -82.75 -43.39 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 50.030000000000001 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.11 -34.56 80.05 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.523 1.139 . . . . 51.229999999999997 110.939 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.4 m -58.32 -17.0 16.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 0.731 . . . . 72.040000000000006 109.95 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 mttm . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 73.319999999999993 109.36 179.946 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 24.9 mt . . . . . 0 N--CA 1.452 -0.347 0 N-CA-C 109.327 -0.62 . . . . 71.219999999999999 109.327 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.71 -26.32 67.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 53.539999999999999 109.354 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.04 -32.05 21.67 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.466 1.104 . . . . 70.040000000000006 111.006 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -57.72 -41.39 81.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 70.310000000000002 111.019 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.493 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -74.12 -42.38 60.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 74.129999999999995 109.336 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.55 -34.54 69.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.085 . . . . 63.020000000000003 109.277 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.37 -43.45 90.73 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.102 . . . . 62.420000000000002 109.277 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.49 -33.28 86.82 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.498 1.124 . . . . 73.299999999999997 110.984 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.7 -34.15 67.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 0.794 . . . . 65.230000000000004 109.966 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 24.3 mmmt . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 73.439999999999998 109.293 -179.951 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.311 -0.626 . . . . 64.450000000000003 109.311 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -63.64 -17.55 63.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 64.450000000000003 109.32 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.58 53.53 0.14 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.477 1.111 . . . . 71.439999999999998 111.017 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.91 -39.12 64.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 0.728 . . . . 65.310000000000002 110.985 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -75.81 -44.24 42.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 72.329999999999998 109.318 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.09 -29.61 45.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 54.119999999999997 109.326 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.92 -43.46 81.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 73.409999999999997 109.255 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.39 -36.06 77.3 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.497 1.123 . . . . 74.530000000000001 111.029 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.9 t -59.5 -16.98 28.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 64.239999999999995 110.02 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.340000000000003 109.3 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.823 ' O ' HD13 ' A' ' 7' ' ' LEU . 2.9 tm? . . . . . 0 N--CA 1.454 -0.229 0 N-CA-C 109.286 -0.635 . . . . 74.010000000000005 109.286 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.19 -17.65 20.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 75.109999999999999 109.337 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.81 46.86 0.12 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.581 1.176 . . . . 54.109999999999999 110.942 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -68.51 -40.4 80.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 0.73 . . . . 72.010000000000005 110.947 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -75.39 -46.21 34.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 62.030000000000001 109.277 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -52.53 -27.54 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 73.040000000000006 109.309 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -58.92 -43.42 91.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 42.350000000000001 109.317 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.69 -46.14 55.46 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.506 1.129 . . . . 63.210000000000001 110.979 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.9 t -81.91 5.28 19.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 0.818 . . . . 73.200000000000003 110.055 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 12' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 72.420000000000002 109.317 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.604 ' C ' HD23 ' A' ' 7' ' ' LEU . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.293 -0.632 . . . . 74.109999999999999 109.293 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.578 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.2 tp -59.35 -57.46 12.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.129999999999995 109.302 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.15 -40.95 94.41 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 72.040000000000006 111.007 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.444 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 12.0 t80 -55.9 -57.54 11.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 0.731 . . . . 74.409999999999997 110.969 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.3 -46.5 88.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 71.340000000000003 109.287 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.57 -33.35 21.52 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.536 1.147 . . . . 63.450000000000003 109.302 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -70.41 -43.12 70.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 53.119999999999997 109.263 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.7 -32.49 83.21 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 44.43 110.99 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -57.1 -19.35 19.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.428 0.722 . . . . 64.519999999999996 109.989 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.6 mmmt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 63.130000000000003 109.335 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.549 ' HG ' HD23 ' A' ' 11' ' ' LEU . 10.6 tp . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.309 -0.626 . . . . 72.349999999999994 109.309 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.5 tp -66.65 -56.89 8.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 62.130000000000003 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.18 -21.23 78.44 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 72.319999999999993 111.086 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -68.31 -43.83 76.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 71.540000000000006 110.99 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.549 HD23 ' HG ' ' A' ' 7' ' ' LEU . 2.7 mm? -69.69 -46.59 65.71 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 62.219999999999999 109.287 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.62 -30.18 65.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 71.230000000000004 109.316 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.81 -43.39 98.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.414 1.071 . . . . 65.299999999999997 109.271 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.47 -36.75 24.51 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 74.239999999999995 111.003 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -61.1 -34.13 74.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 0.739 . . . . 44.539999999999999 109.977 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.8 mmmt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 74.010000000000005 109.205 -179.967 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.7 tp . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.277 -0.638 . . . . 73.150000000000006 109.277 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.435 ' HA ' HD23 ' A' ' 8' ' ' LEU . 0.7 OUTLIER -60.61 -15.99 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 61.420000000000002 109.303 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.53 21.82 5.63 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.443 1.089 . . . . 42.509999999999998 110.975 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.91 -33.7 70.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 72.010000000000005 110.988 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.41 -47.26 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 60.530000000000001 109.299 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.26 -28.74 67.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 72.319999999999993 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.474 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -59.28 -43.25 92.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 31.239999999999998 109.276 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.76 -39.35 55.52 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.595 1.184 . . . . 61.450000000000003 110.998 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -80.59 -0.78 39.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 73.400000000000006 109.984 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.628 1.205 . . . . 70.310000000000002 109.34 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.27 -0.641 . . . . 72.409999999999997 109.27 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.7 -12.46 60.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 61.340000000000003 109.311 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -121.82 10.31 9.65 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.501 1.125 . . . . 74.219999999999999 111.055 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.5 t80 -58.87 -44.98 91.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 0.731 . . . . 70.439999999999998 110.987 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -67.72 -43.79 79.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 73.030000000000001 109.354 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.05 -36.23 60.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 60.25 109.323 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.6 -43.43 84.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 62.130000000000003 109.29 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.83 -33.12 70.47 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.467 1.104 . . . . 60.340000000000003 110.965 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.56 3.81 23.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 61.109999999999999 109.994 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 73.340000000000003 109.274 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.227 -0.657 . . . . 72.519999999999996 109.227 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.62 -17.37 63.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 64.040000000000006 109.291 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -92.18 -14.7 55.63 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.428 1.08 . . . . 61.399999999999999 111.018 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 9.5 t80 -57.5 -34.19 68.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.764 . . . . 62.130000000000003 111.013 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -74.79 -45.58 42.67 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.536 1.148 . . . . 54.25 109.295 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.76 -27.67 5.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 62.140000000000001 109.293 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.14 -43.4 98.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 50.409999999999997 109.306 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.22 -37.29 10.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.551 1.157 . . . . 53.520000000000003 110.97 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 58.7 m -71.5 -33.75 69.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 0.766 . . . . 45.200000000000003 109.981 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 51.130000000000003 109.235 -179.94 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.296 -0.631 . . . . 73.549999999999997 109.296 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.6 mt -49.06 -27.28 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 72.430000000000007 109.309 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.83 49.74 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 60.340000000000003 110.935 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -62.56 -39.35 93.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 73.420000000000002 110.947 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -74.91 -46.43 35.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 60.25 109.334 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.79 -28.15 69.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 62.039999999999999 109.387 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -77.8 -43.45 30.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 74.310000000000002 109.269 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -34.51 73.6 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 42.100000000000001 111.042 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 p -57.26 -18.45 16.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 73.150000000000006 110.003 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 70.409999999999997 109.287 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.619 . . . . 74.230000000000004 109.33 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 8' ' ' LEU . 0.3 OUTLIER -68.79 -21.54 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 74.150000000000006 109.299 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.61 -12.69 55.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 54.219999999999999 110.965 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -69.92 -33.72 72.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 75.329999999999998 110.949 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -76.25 -46.11 29.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 72.019999999999996 109.381 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.39 -29.65 49.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 54.329999999999998 109.304 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.08 -43.54 78.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 74.340000000000003 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.27 -33.25 83.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 71.109999999999999 111.022 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -68.27 -27.3 66.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 71.019999999999996 110.011 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.5 mtmm . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 74.140000000000001 109.295 179.957 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.6 mt . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 109.24 -0.652 . . . . 53.25 109.24 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.455 ' HA ' HD13 ' A' ' 8' ' ' LEU . 2.0 mm? -65.74 -17.9 64.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.414 1.071 . . . . 75.030000000000001 109.37 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.03 -22.18 39.48 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.515 1.134 . . . . 74.349999999999994 110.983 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.41 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 1.9 t80 -58.75 -44.2 90.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 0.776 . . . . 74.25 111.026 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.435 HD13 ' HA ' ' A' ' 11' ' ' LEU . 3.3 mm? -72.64 -44.39 61.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 64.439999999999998 109.291 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.46 -28.43 59.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 74.25 109.314 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -59.56 -43.48 93.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 63.009999999999998 109.298 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.34 -32.22 60.27 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.54 1.15 . . . . 72.540000000000006 111.042 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.28 4.41 20.62 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.504 0.767 . . . . 74.409999999999997 110.019 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 64.25 109.296 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 72.310000000000002 109.344 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.9 -29.37 69.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 71.099999999999994 109.336 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.52 -25.27 43.46 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.503 1.127 . . . . 72.030000000000001 110.961 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.49 -39.02 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 75.329999999999998 111.016 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.448 ' CD2' ' N ' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -72.74 -46.76 51.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 70.209999999999994 109.326 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.09 -29.75 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 71.030000000000001 109.339 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.23 -43.4 86.75 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 45.140000000000001 109.344 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.53 -34.46 79.05 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.464 1.102 . . . . 71.030000000000001 110.975 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -58.34 -22.56 53.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.219999999999999 110.016 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.9 mmtt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 51.140000000000001 109.322 179.949 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.3 tt . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.282 -0.636 . . . . 75.129999999999995 109.282 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.6 -18.52 65.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 71.430000000000007 109.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.04 3.41 51.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.475 1.109 . . . . 71.010000000000005 110.997 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.99 -50.44 19.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 73.140000000000001 110.942 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -69.71 -42.01 74.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 74.030000000000001 109.333 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.72 -29.05 37.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 72.209999999999994 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.56 -43.31 73.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 70.25 109.289 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.06 -33.4 65.3 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.41 1.069 . . . . 60.25 111.016 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 t -59.52 -21.84 60.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 62.219999999999999 110.02 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mmtm . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.441 1.088 . . . . 65.209999999999994 109.294 -179.993 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.303 -0.628 . . . . 75.019999999999996 109.303 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -48.49 -40.21 25.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.391 1.057 . . . . 73.349999999999994 109.261 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -163.84 34.32 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 75.010000000000005 110.95 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.535 ' C ' ' CD2' ' A' ' 10' ' ' PHE . 0.1 OUTLIER -56.4 -45.16 80.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 73.109999999999999 111.01 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.494 HD11 ' CE1' ' A' ' 10' ' ' PHE . 1.6 mm? -77.42 -45.73 24.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 61.539999999999999 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.37 -35.67 51.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 42.25 109.286 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.56 -43.12 97.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 74.219999999999999 109.344 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.52 -32.91 75.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.54 1.15 . . . . 64.340000000000003 110.959 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 m -63.29 -13.83 42.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 0.769 . . . . 41.020000000000003 109.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.5 mmtt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 74.310000000000002 109.297 -179.971 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.348 -0.612 . . . . 71.120000000000005 109.348 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -17.01 63.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 73.209999999999994 109.36 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -98.86 -5.86 56.35 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 60.039999999999999 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -77.53 -47.21 20.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 73.430000000000007 110.994 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -74.27 -41.13 61.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.092 . . . . 62.530000000000001 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.26 -29.98 25.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 53.409999999999997 109.313 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.73 -43.44 90.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 64.25 109.329 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -57.85 -32.55 66.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.485 1.116 . . . . 64.439999999999998 110.995 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.5 m -69.12 -20.26 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 0.742 . . . . 65.129999999999995 109.999 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.4 mmmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 65.409999999999997 109.327 179.974 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.451 -0.376 0 N-CA-C 109.334 -0.617 . . . . 64.510000000000005 109.334 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.91 -8.22 54.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 63.219999999999999 109.33 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -142.91 32.11 1.94 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 63.43 110.986 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.2 t80 -66.2 -41.58 89.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.74 . . . . 74.340000000000003 110.995 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.458 ' H ' HD22 ' A' ' 11' ' ' LEU . 1.4 mm? -77.0 -43.83 33.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 73.439999999999998 109.265 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.94 -29.38 60.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 71.120000000000005 109.296 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -56.5 -43.23 79.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 73.430000000000007 109.278 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.62 -32.17 80.71 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 55.119999999999997 111.017 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 30.3 t -80.34 3.15 22.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 0.806 . . . . 75.120000000000005 109.974 -179.928 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 65.329999999999998 109.343 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 109.305 -0.628 . . . . 70.319999999999993 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -45.7 -32.1 2.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 64.109999999999999 109.317 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -176.92 42.36 0.1 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.55 1.156 . . . . 70.019999999999996 111.004 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.424 ' HB3' HD22 ' A' ' 11' ' ' LEU . 13.5 t80 -53.45 -49.49 67.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.447 0.734 . . . . 74.0 110.96 -179.925 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.519 HD22 ' N ' ' A' ' 11' ' ' LEU . 2.6 mm? -71.2 -41.2 70.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.109999999999999 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -49.58 -27.66 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 73.209999999999994 109.318 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -55.11 -43.45 74.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 64.239999999999995 109.299 179.949 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.32 -40.94 47.55 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.458 1.099 . . . . 72.5 110.929 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 t -81.22 4.22 21.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 60.43 110.014 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LYS . . . . . 0.437 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 73.519999999999996 109.367 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 110.996 -0.841 . . . . 43.049999999999997 110.996 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 19.3 pt -135.16 25.72 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.514 0.773 . . . . 73.140000000000001 109.339 179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -114.83 -63.82 0.4 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.468 1.105 . . . . 73.230000000000004 111.049 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.5 -52.26 64.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.52 0.776 . . . . 73.519999999999996 109.302 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.1 m-85 -68.91 -16.85 63.86 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.559 1.162 . . . . 73.420000000000002 110.97 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -85.86 -22.46 49.48 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.536 1.147 . . . . 23.41 111.028 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.16 -10.34 58.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.436 0.727 . . . . 75.540000000000006 109.297 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 17.4 mt -73.87 -17.64 61.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.477 1.111 . . . . 74.340000000000003 109.235 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -153.85 38.61 0.7 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 63.109999999999999 110.945 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.413 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.0 t80 -76.33 -48.61 19.4 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.51 0.77 . . . . 74.040000000000006 110.953 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.401 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 3.9 mp -67.1 -44.75 79.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.13 . . . . 65.030000000000001 109.369 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -58.65 -29.9 66.91 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.536 1.148 . . . . 54.149999999999999 109.338 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.413 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -64.48 -43.35 94.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.464 1.103 . . . . 71.430000000000007 109.295 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.14 -33.77 30.87 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.415 1.072 . . . . 62.520000000000003 111.0 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 63.2 m -81.56 -38.16 26.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.445 0.732 . . . . 70.310000000000002 109.999 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 2.2 mmtp -59.39 -27.12 65.7 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 75.230000000000004 109.292 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 73.120000000000005 109.304 179.977 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 34.0 ttpt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.334 -0.617 . . . . 75.109999999999999 109.334 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.1 t-20 -46.87 149.71 0.83 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.461 1.101 . . . . 71.140000000000001 109.309 179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.635 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.0 OUTLIER -68.62 -28.62 67.08 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.525 1.141 . . . . 73.430000000000007 110.302 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -43.9 -43.87 6.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.461 1.101 . . . . 74.209999999999994 110.248 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -60.54 -43.1 97.55 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 74.099999999999994 110.259 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.406 HD13 ' HA ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -55.4 -55.39 32.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 72.140000000000001 109.342 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.635 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -58.99 -28.72 66.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 75.319999999999993 109.277 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -61.58 -44.72 96.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 73.310000000000002 110.268 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.89 -28.02 39.93 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.538 1.149 . . . . 73.109999999999999 109.329 -179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 51.1 t0 -62.83 -20.39 65.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.483 1.115 . . . . 54.439999999999998 109.272 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.415 ' O ' ' C ' ' A' ' 30' ' ' TRP . 9.7 mmtp -78.29 -0.84 30.36 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.5 1.125 . . . . 74.140000000000001 109.265 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 6.0 m95 -41.38 -53.92 3.19 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.034 -1.098 . . . . 74.140000000000001 108.034 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.536 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -61.44 -49.26 77.56 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 30.530000000000001 109.303 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 13.5 m -45.61 -26.59 0.63 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 74.299999999999997 110.015 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.43 HD12 ' HA ' ' A' ' 33' ' ' LEU . 10.2 tp -55.82 -60.83 2.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.453 1.096 . . . . 60.340000000000003 109.195 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.536 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 48.8 p90 -92.99 -57.92 2.49 Favored 'General case' 0 C--N 1.325 -0.494 0 N-CA-C 108.014 -1.106 . . . . 64.120000000000005 108.014 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.437 ' N ' ' O ' ' A' ' 31' ' ' ALA . 7.1 t-20 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.508 1.13 . . . . 74.239999999999995 109.328 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.026 0 N-CA-C 111.026 -0.83 . . . . 64.109999999999999 111.026 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 81.6 mt -70.69 -87.27 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.537 0.786 . . . . 61.549999999999997 109.316 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -129.45 117.25 2.34 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.454 1.096 . . . . 23.219999999999999 110.97 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.94 -76.17 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 0.776 . . . . 64.219999999999999 109.296 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.7 m-85 -96.04 -61.94 1.36 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 73.310000000000002 110.937 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -179.91 85.2 0.06 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.516 1.135 . . . . 62.409999999999997 110.964 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.77 -15.68 61.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.576 0.809 . . . . 60.240000000000002 109.269 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.7 mp -71.83 -11.95 61.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.545 1.153 . . . . 74.420000000000002 109.358 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -161.5 40.1 0.4 Allowed Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.544 1.153 . . . . 44.420000000000002 111.084 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.9 t80 -54.73 -39.14 67.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.567 0.804 . . . . 72.340000000000003 110.959 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.496 ' N ' HD23 ' A' ' 11' ' ' LEU . 5.0 mt -76.04 -40.57 53.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.119 . . . . 72.140000000000001 109.302 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.2 -28.35 7.39 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 71.510000000000005 109.284 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -55.95 -43.28 77.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 54.200000000000003 109.326 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.87 -38.61 60.35 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.483 1.115 . . . . 70.099999999999994 111.008 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 10.9 t -81.73 5.03 19.77 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.516 0.774 . . . . 63.329999999999998 109.989 179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.4 -20.56 7.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.518 1.136 . . . . 64.040000000000006 109.305 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.522 1.139 . . . . 74.400000000000006 109.268 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 21.0 mtmm . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.232 -0.655 . . . . 74.329999999999998 109.232 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 64.2 m-20 -121.11 -176.16 3.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.513 1.133 . . . . 72.5 109.362 179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.403 ' HG2' ' N ' ' A' ' 22' ' ' GLN . 2.0 pt-20 -75.98 -30.09 58.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 73.239999999999995 110.263 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.403 ' N ' ' HG2' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -44.85 -51.26 9.75 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 73.430000000000007 110.306 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -51.04 -46.0 61.48 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.436 1.085 . . . . 72.450000000000003 110.304 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -46.82 -56.1 6.82 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.51 1.132 . . . . 72.409999999999997 109.333 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.411 ' N ' HD13 ' A' ' 25' ' ' LEU . 0.3 OUTLIER -53.49 -38.6 63.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.566 1.166 . . . . 73.219999999999999 109.294 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.5 tt0 -55.16 -44.04 74.8 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.395 1.059 . . . . 64.049999999999997 110.294 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.19 -27.92 42.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.463 1.102 . . . . 74.420000000000002 109.294 -179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 18.8 t70 -62.81 -20.47 65.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 71.420000000000002 109.253 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.417 ' O ' ' C ' ' A' ' 30' ' ' TRP . 0.0 OUTLIER -78.29 -0.79 30.14 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.523 1.14 . . . . 63.350000000000001 109.329 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.42 -53.16 3.43 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.966 -1.124 . . . . 61.43 107.966 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.515 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -66.34 -44.35 83.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 64.0 109.366 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -44.76 -27.86 0.56 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.603 1.189 . . . . 60.32 110.009 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.2 tt -53.12 -59.88 3.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.44 1.087 . . . . 53.350000000000001 109.305 179.936 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.515 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.5 p90 -94.62 -57.86 2.35 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.535 1.147 . . . . 74.310000000000002 108.027 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.407 ' N ' ' O ' ' A' ' 31' ' ' ALA . 3.5 t-20 . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 72.349999999999994 109.29 -179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.964 0 N-CA-C 110.993 -0.843 . . . . 62.240000000000002 110.993 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.695 ' N ' HD12 ' A' ' 2' ' ' ILE . 1.0 OUTLIER -131.1 116.48 33.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.444 0.732 . . . . 74.5 109.321 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -98.6 64.7 0.76 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.52 1.137 . . . . 51.109999999999999 111.005 -179.921 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -45.79 -68.54 0.19 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.437 0.727 . . . . 73.409999999999997 109.274 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.4 m-85 -90.38 -0.88 57.83 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 64.430000000000007 110.983 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.06 -39.23 58.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.511 1.132 . . . . 62.219999999999999 111.003 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.9 mt -60.29 -30.32 69.4 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.6 0.823 . . . . 53.450000000000003 109.266 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -61.59 -27.95 69.0 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.554 1.159 . . . . 75.230000000000004 109.266 -179.934 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.94 -23.52 35.11 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.443 1.09 . . . . 71.340000000000003 110.999 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.4 t80 -63.32 -43.22 98.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 0.739 . . . . 72.329999999999998 111.042 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -72.21 -47.38 50.99 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.493 1.121 . . . . 71.140000000000001 109.31 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.23 -28.27 7.34 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.475 1.109 . . . . 45.340000000000003 109.286 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -82.75 -43.39 16.83 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 50.030000000000001 109.295 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.11 -34.56 80.05 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.523 1.139 . . . . 51.229999999999997 110.939 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.4 m -58.32 -17.0 16.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.443 0.731 . . . . 72.040000000000006 109.95 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 5.1 mttm -71.94 -52.28 17.94 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.139 . . . . 73.319999999999993 109.36 179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.5 tttm . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.475 1.11 . . . . 72.329999999999998 109.32 179.943 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.9 ttmt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.345 -0.613 . . . . 70.200000000000003 109.345 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -54.13 149.83 9.03 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.496 1.123 . . . . 71.299999999999997 109.265 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.749 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -68.05 -32.19 72.36 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 72.049999999999997 110.277 179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -44.56 -57.84 3.37 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 72.430000000000007 110.294 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -47.37 -39.9 16.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.576 1.173 . . . . 54.020000000000003 110.273 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.452 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -58.87 -51.66 69.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.115 . . . . 62.020000000000003 109.311 -179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.749 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -68.51 -10.62 56.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.512 1.132 . . . . 55.020000000000003 109.371 179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -74.05 -40.09 63.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.426 1.079 . . . . 71.209999999999994 110.323 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.21 -27.96 47.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.452 1.095 . . . . 75.049999999999997 109.326 179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -62.77 -20.53 65.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 72.129999999999995 109.326 179.946 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.407 ' O ' ' C ' ' A' ' 30' ' ' TRP . 21.0 mmtt -78.32 -0.77 30.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 63.340000000000003 109.341 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.36 -51.03 3.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 71.430000000000007 108.009 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.546 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -64.87 -49.57 70.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 35.450000000000003 109.332 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 12.9 m -42.94 -28.19 0.24 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 73.310000000000002 110.031 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 19.3 tp -50.6 -56.56 11.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.568 1.168 . . . . 73.310000000000002 109.307 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.546 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.5 p90 -98.02 -56.44 2.49 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 108.014 -1.106 . . . . 74.209999999999994 108.014 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.0 m120 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.547 1.154 . . . . 71.430000000000007 109.354 179.963 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 110.984 -0.846 . . . . 64.519999999999996 110.984 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 mt -103.64 85.43 0.91 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.54 0.788 . . . . 73.349999999999994 109.243 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -104.9 77.54 0.26 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.524 1.14 . . . . 75.129999999999995 111.019 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -56.9 -25.97 58.19 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.486 0.757 . . . . 50.420000000000002 109.28 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.462 ' CD2' ' N ' ' A' ' 5' ' ' PHE . 0.6 OUTLIER -82.86 -35.28 26.39 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.523 1.139 . . . . 73.140000000000001 111.0 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.28 -31.21 59.58 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.477 1.111 . . . . 72.450000000000003 111.044 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 24.9 mt -79.18 -21.36 46.49 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.5 0.765 . . . . 71.219999999999999 109.327 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.71 -26.32 67.71 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 53.539999999999999 109.354 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.04 -32.05 21.67 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.466 1.104 . . . . 70.040000000000006 111.006 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -57.72 -41.39 81.68 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 0.771 . . . . 70.310000000000002 111.019 179.928 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.493 ' N ' ' CD1' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -74.12 -42.38 60.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.561 1.163 . . . . 74.129999999999995 109.336 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.55 -34.54 69.27 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.435 1.085 . . . . 63.020000000000003 109.277 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.37 -43.45 90.73 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.464 1.102 . . . . 62.420000000000002 109.277 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.49 -33.28 86.82 Favored Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.498 1.124 . . . . 73.299999999999997 110.984 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -56.7 -34.15 67.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 0.794 . . . . 65.230000000000004 109.966 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 24.3 mmmt -62.54 -61.44 2.43 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.485 1.115 . . . . 73.439999999999998 109.293 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.121 . . . . 74.329999999999998 109.354 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 17.7 mtpp . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.268 -0.641 . . . . 75.239999999999995 109.268 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -57.12 152.98 12.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.447 1.092 . . . . 73.040000000000006 109.282 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.519 ' O ' HD22 ' A' ' 25' ' ' LEU . 6.8 pt-20 -57.54 -23.48 50.64 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.451 1.094 . . . . 62.229999999999997 110.312 179.901 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -45.33 -52.9 9.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 61.240000000000002 110.27 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -50.02 -47.54 53.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 74.329999999999998 110.262 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.472 HD22 ' HA ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -45.82 -58.89 3.14 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.453 1.095 . . . . 70.329999999999998 109.321 179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.519 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -53.28 -37.94 62.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 63.100000000000001 109.33 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -55.25 -44.38 75.47 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.509 1.13 . . . . 65.129999999999995 110.308 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.609 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.68 -27.81 50.94 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 65.439999999999998 109.366 179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 13.8 t70 -62.81 -20.59 65.18 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 75.200000000000003 109.334 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 30' ' ' TRP . 2.6 mptm? -78.21 -0.82 30.02 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.572 1.17 . . . . 63.229999999999997 109.387 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.609 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.37 -49.95 3.79 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.54 1.15 . . . . 73.310000000000002 107.958 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.549 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -66.1 -47.72 73.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 62.450000000000003 109.32 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -43.88 -28.61 0.46 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 62.219999999999999 110.05 179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 20.0 tp -51.48 -54.57 25.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.61 1.194 . . . . 62.210000000000001 109.317 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.549 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.6 p90 -100.44 -56.33 2.38 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.983 -1.118 . . . . 71.310000000000002 107.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.403 ' N ' ' O ' ' A' ' 31' ' ' ALA . 6.6 t-20 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 75.209999999999994 109.306 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.036 0 N-CA-C 110.937 -0.865 . . . . 43.140000000000001 110.937 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -138.07 163.59 29.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.495 0.762 . . . . 44.100000000000001 109.317 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.84 104.08 2.78 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.482 1.114 . . . . 23.030000000000001 111.005 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.432 ' HB3' ' HG ' ' A' ' 8' ' ' LEU . . . -61.27 -77.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 0.748 . . . . 71.420000000000002 109.255 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 44.2 t80 -94.6 -64.11 1.11 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.589 1.181 . . . . 62.009999999999998 111.009 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.65 -52.32 0.06 OUTLIER Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.447 1.092 . . . . 74.120000000000005 110.994 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -82.8 -11.06 58.55 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 0.809 . . . . 64.450000000000003 109.311 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.432 ' HG ' ' HB3' ' A' ' 4' ' ' ALA . 3.1 mm? -63.64 -17.55 63.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.469 1.106 . . . . 64.450000000000003 109.32 179.946 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.58 53.53 0.14 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.477 1.111 . . . . 71.439999999999998 111.017 -179.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.91 -39.12 64.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.437 0.728 . . . . 65.310000000000002 110.985 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -75.81 -44.24 42.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.452 1.095 . . . . 72.329999999999998 109.318 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.09 -29.61 45.19 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 54.119999999999997 109.326 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.92 -43.46 81.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 73.409999999999997 109.255 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.39 -36.06 77.3 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.497 1.123 . . . . 74.530000000000001 111.029 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.9 t -59.5 -16.98 28.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.485 0.756 . . . . 64.239999999999995 110.02 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.35 -42.12 99.14 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 74.340000000000003 109.3 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.528 1.143 . . . . 75.519999999999996 109.282 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 34.7 mtmt . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.31 -0.626 . . . . 72.129999999999995 109.31 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.1 m120 -92.79 148.49 21.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.598 1.186 . . . . 64.329999999999998 109.314 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.586 ' O ' HD22 ' A' ' 25' ' ' LEU . 18.3 pt-20 -53.73 -38.88 64.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 73.310000000000002 110.301 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' GLU . 18.9 mt-30 -43.06 -54.9 4.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.454 1.097 . . . . 73.319999999999993 110.313 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -46.38 -41.54 13.7 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.518 1.136 . . . . 72.450000000000003 110.296 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.474 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -64.4 -47.23 79.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.516 1.135 . . . . 75.409999999999997 109.295 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.59 HD13 ' N ' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -93.25 26.7 2.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 63.43 109.247 -179.894 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 22' ' ' GLN . 15.8 tt0 -60.63 -40.77 93.15 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 70.329999999999998 110.329 179.92 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.6 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.0 -28.17 32.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 65.340000000000003 109.393 179.918 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -62.78 -20.4 64.96 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.433 1.083 . . . . 62.25 109.257 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 13.5 mmtm -78.32 -0.78 30.24 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.498 1.124 . . . . 72.450000000000003 109.332 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.6 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.34 -52.77 3.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.562 1.164 . . . . 54.030000000000001 108.064 179.948 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.497 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -70.83 -45.57 64.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 71.530000000000001 109.342 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 6.3 t -42.79 -29.37 0.31 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 44.310000000000002 109.98 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.403 ' N ' ' C ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -51.42 -59.49 4.18 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.526 1.141 . . . . 51.310000000000002 109.287 -179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.573 ' CZ3' ' O ' ' A' ' 30' ' ' TRP . 47.5 p90 -96.19 -54.63 3.22 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.528 1.143 . . . . 75.109999999999999 107.931 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.468 HD22 ' HB1' ' A' ' 31' ' ' ALA . 36.5 m-20 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 74.219999999999999 109.347 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.042 0 N-CA-C 110.967 -0.853 . . . . 71.219999999999999 110.967 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 10.2 mt -126.58 146.52 32.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.504 0.767 . . . . 62.32 109.252 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -59.01 -153.82 0.01 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.496 1.122 . . . . 64.030000000000001 111.002 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.42 -77.0 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 0.754 . . . . 54.020000000000003 109.276 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 44.0 t80 -94.74 -63.06 1.21 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.142 . . . . 73.549999999999997 110.99 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -173.44 -86.67 0.06 OUTLIER Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.479 1.112 . . . . 75.400000000000006 111.053 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.823 ' O ' HD13 ' A' ' 7' ' ' LEU . 2.9 tm? -77.63 -10.48 59.53 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.448 0.734 . . . . 74.010000000000005 109.286 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.19 -17.65 20.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.409 1.068 . . . . 75.109999999999999 109.337 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -175.81 46.86 0.12 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.581 1.176 . . . . 54.109999999999999 110.942 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -68.51 -40.4 80.83 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 0.73 . . . . 72.010000000000005 110.947 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -75.39 -46.21 34.34 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 62.030000000000001 109.277 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.447 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -52.53 -27.54 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 73.040000000000006 109.309 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -58.92 -43.42 91.12 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 1.141 . . . . 42.350000000000001 109.317 179.923 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.69 -46.14 55.46 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.506 1.129 . . . . 63.210000000000001 110.979 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.9 t -81.91 5.28 19.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.59 0.818 . . . . 73.200000000000003 110.055 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 12' ' ' ALA . 0.0 OUTLIER -54.03 -20.59 6.62 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.45 1.094 . . . . 72.420000000000002 109.317 179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 72.129999999999995 109.277 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 109.324 -0.621 . . . . 62.409999999999997 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 13.9 p30 -57.0 148.22 21.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 74.409999999999997 109.296 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.73 ' O ' HD22 ' A' ' 25' ' ' LEU . 8.7 pt-20 -59.45 -33.52 71.38 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 73.209999999999994 110.305 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.43 ' O ' ' N ' ' A' ' 26' ' ' GLU . 10.7 mp0 -43.98 -41.71 5.53 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.524 1.14 . . . . 74.109999999999999 110.372 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -52.91 -42.65 65.56 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.586 1.179 . . . . 75.420000000000002 110.315 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.528 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.6 OUTLIER -64.67 -39.94 94.55 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.134 . . . . 74.420000000000002 109.293 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.73 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -93.69 17.35 12.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.439999999999998 109.334 179.94 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.43 ' N ' ' O ' ' A' ' 22' ' ' GLN . 21.0 tt0 -56.33 -40.27 74.14 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.547 1.154 . . . . 71.420000000000002 110.263 -179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.606 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.15 -28.23 32.27 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 62.039999999999999 109.257 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.79 -20.4 64.96 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.54 1.15 . . . . 73.340000000000003 109.285 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.414 ' O ' ' C ' ' A' ' 30' ' ' TRP . 0.0 OUTLIER -78.33 -0.82 30.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.485 1.116 . . . . 72.530000000000001 109.194 -179.935 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.606 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.36 -49.37 3.79 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.552 1.157 . . . . 75.530000000000001 107.999 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.543 ' HA ' ' CZ2' ' A' ' 34' ' ' TRP . . . -71.84 -42.73 66.59 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.556 1.16 . . . . 63.439999999999998 109.329 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 32.6 t -47.68 -26.03 1.4 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 64.340000000000003 110.056 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -52.93 -58.05 8.25 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.501 1.126 . . . . 73.310000000000002 109.3 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.543 ' CZ2' ' HA ' ' A' ' 31' ' ' ALA . 49.6 p90 -95.14 -58.86 2.03 Favored 'General case' 0 C--N 1.326 -0.44 0 N-CA-C 107.981 -1.118 . . . . 73.349999999999994 107.981 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.421 ' N ' ' CD1' ' A' ' 34' ' ' TRP . 59.6 t-20 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.537 1.148 . . . . 73.400000000000006 109.259 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.965 0 N-CA-C 111.022 -0.831 . . . . 60.009999999999998 111.022 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.551 ' O ' HG22 ' A' ' 2' ' ' ILE . 2.7 mp -103.33 63.37 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.426 0.721 . . . . 62.530000000000001 109.359 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.427 ' O ' ' N ' ' A' ' 6' ' ' GLY . . . -162.31 68.2 0.23 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.456 1.097 . . . . 51.25 111.017 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -41.26 -37.02 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.489 0.758 . . . . 42.329999999999998 109.268 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.1 m-85 -96.45 -26.04 15.46 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.448 1.092 . . . . 64.530000000000001 111.051 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.427 ' N ' ' O ' ' A' ' 3' ' ' GLY . . . -81.14 6.5 63.06 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.487 1.117 . . . . 72.420000000000002 111.01 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.604 ' C ' HD23 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -77.57 -1.36 30.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.556 0.797 . . . . 74.109999999999999 109.293 179.988 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.578 ' N ' HD23 ' A' ' 7' ' ' LEU . 1.2 tp -59.35 -57.46 12.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 73.129999999999995 109.302 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.15 -40.95 94.41 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.531 1.144 . . . . 72.040000000000006 111.007 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.444 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 12.0 t80 -55.9 -57.54 11.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.443 0.731 . . . . 74.409999999999997 110.969 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.3 -46.5 88.4 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.583 1.177 . . . . 71.340000000000003 109.287 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -50.57 -33.35 21.52 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.536 1.147 . . . . 63.450000000000003 109.302 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -70.41 -43.12 70.65 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.582 1.176 . . . . 53.119999999999997 109.263 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.7 -32.49 83.21 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.49 1.119 . . . . 44.43 110.99 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 68.6 m -57.1 -19.35 19.11 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.428 0.722 . . . . 64.519999999999996 109.989 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.6 mmmt -64.43 -37.71 88.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.459 1.1 . . . . 63.130000000000003 109.335 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 65.209999999999994 109.282 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 21.7 ttpp . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.323 -0.621 . . . . 71.120000000000005 109.323 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -99.15 162.66 12.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.499 1.124 . . . . 54.109999999999999 109.292 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.657 ' O ' HD22 ' A' ' 25' ' ' LEU . 17.4 pt-20 -69.32 -34.42 74.64 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.425 1.078 . . . . 73.010000000000005 110.252 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.1 mm-40 -45.06 -45.88 11.19 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.473 1.108 . . . . 70.209999999999994 110.272 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -51.41 -47.38 62.99 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.468 1.105 . . . . 72.230000000000004 110.303 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -55.8 -52.47 63.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.118 . . . . 65.209999999999994 109.298 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.657 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.6 OUTLIER -63.14 -14.87 53.81 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 65.400000000000006 109.334 179.962 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.88 -43.37 22.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.548 1.155 . . . . 72.409999999999997 110.294 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.603 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.59 -28.02 45.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.135 . . . . 73.239999999999995 109.266 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.7 m-20 -62.78 -20.59 65.15 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.533 1.146 . . . . 75.010000000000005 109.218 -179.921 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.445 ' O ' ' N ' ' A' ' 32' ' ' SER . 16.4 mmtt -78.27 -0.74 29.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.525 1.141 . . . . 64.299999999999997 109.288 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.603 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.41 -51.89 3.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 74.25 107.977 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.719 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -68.93 -38.11 79.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 72.030000000000001 109.32 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.445 ' N ' ' O ' ' A' ' 29' ' ' LYS . 7.3 t -45.98 -24.87 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.557 1.161 . . . . 71.230000000000004 109.96 -179.914 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 1.8 mt -72.38 -61.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 72.430000000000007 109.282 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.472 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.9 p-90 -112.97 -57.64 2.26 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.912 -1.144 . . . . 74.230000000000004 107.912 -179.941 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.719 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.4 t-20 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 63.130000000000003 109.302 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.962 0 N-CA-C 111.013 -0.835 . . . . 71.540000000000006 111.013 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pt -107.37 87.86 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.465 0.744 . . . . 74.219999999999999 109.324 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.435 ' O ' ' N ' ' A' ' 7' ' ' LEU . . . -49.6 93.75 0.01 OUTLIER Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.528 1.143 . . . . 60.329999999999998 111.034 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.75 -35.7 77.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 0.774 . . . . 41.310000000000002 109.334 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 8.9 m-30 -78.43 -7.24 57.16 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 75.25 111.0 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -120.57 -1.41 12.11 Favored Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.53 1.144 . . . . 72.310000000000002 110.906 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.549 ' HG ' HD23 ' A' ' 11' ' ' LEU . 10.6 tp -70.0 -12.57 61.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 0.755 . . . . 72.349999999999994 109.309 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.5 tp -66.65 -56.89 8.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 62.130000000000003 109.306 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.18 -21.23 78.44 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.51 1.131 . . . . 72.319999999999993 111.086 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.5 t80 -68.31 -43.83 76.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 0.769 . . . . 71.540000000000006 110.99 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.549 HD23 ' HG ' ' A' ' 7' ' ' LEU . 2.7 mm? -69.69 -46.59 65.71 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.436 1.085 . . . . 62.219999999999999 109.287 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.62 -30.18 65.14 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 71.230000000000004 109.316 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.81 -43.39 98.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.414 1.071 . . . . 65.299999999999997 109.271 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -49.47 -36.75 24.51 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.534 1.146 . . . . 74.239999999999995 111.003 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.3 t -61.1 -34.13 74.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 0.739 . . . . 44.539999999999999 109.977 -179.927 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 27.8 mmmt -65.59 -18.65 65.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.115 . . . . 74.010000000000005 109.205 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.559 1.162 . . . . 74.540000000000006 109.255 -179.952 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 5.9 mtmt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.298 -0.631 . . . . 74.230000000000004 109.298 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.6 m120 -103.96 -155.73 0.54 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 74.040000000000006 109.303 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.69 ' O ' HD22 ' A' ' 25' ' ' LEU . 1.2 pt-20 -49.19 -23.9 1.5 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.512 1.133 . . . . 75.150000000000006 110.329 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -40.31 -53.34 2.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 64.409999999999997 110.324 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 26' ' ' GLU . 26.9 tt0 -61.69 -39.32 91.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.504 1.127 . . . . 74.329999999999998 110.306 179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.417 ' N ' ' O ' ' A' ' 21' ' ' GLU . 0.1 OUTLIER -46.96 -54.19 10.67 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.447 1.092 . . . . 54.43 109.285 179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.69 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.8 OUTLIER -55.18 -27.88 48.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 1.116 . . . . 74.239999999999995 109.324 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.436 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.8 OUTLIER -70.48 -40.06 73.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 73.409999999999997 110.343 179.92 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.608 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.91 -27.87 49.61 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.442 1.089 . . . . 72.299999999999997 109.275 -179.997 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -62.87 -20.49 65.17 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 64.25 109.202 -179.892 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.413 ' O ' ' N ' ' A' ' 32' ' ' SER . 28.6 mmtm -78.3 -0.8 30.23 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.45 1.094 . . . . 71.540000000000006 109.298 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.608 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.41 -52.33 3.59 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.943 -1.132 . . . . 74.140000000000001 107.943 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.707 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -70.49 -38.06 74.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 63.130000000000003 109.299 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 29' ' ' LYS . 6.6 t -45.87 -24.98 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 54.229999999999997 110.007 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.416 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.2 mt -72.27 -61.35 1.83 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.541 1.15 . . . . 54.32 109.362 179.935 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.467 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.9 p-90 -112.94 -57.56 2.27 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 72.120000000000005 107.98 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.707 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.5 t-20 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 74.230000000000004 109.357 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 111.038 -0.825 . . . . 53.030000000000001 111.038 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 12.0 mt -79.55 -80.64 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.539 0.788 . . . . 71.209999999999994 109.291 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -134.6 155.65 22.05 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.533 1.146 . . . . 73.200000000000003 111.007 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.47 -32.41 73.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 0.759 . . . . 44.509999999999998 109.295 -179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -89.72 -0.97 57.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 75.420000000000002 110.954 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -91.18 -105.82 1.39 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.528 1.143 . . . . 54.43 110.998 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 6.7 tp -74.22 -46.14 43.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.467 0.745 . . . . 73.150000000000006 109.277 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.435 ' HA ' HD23 ' A' ' 8' ' ' LEU . 0.7 OUTLIER -60.61 -15.99 33.8 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 61.420000000000002 109.303 179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -127.53 21.82 5.63 Favored Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.443 1.089 . . . . 42.509999999999998 110.975 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 4.6 t80 -58.91 -33.7 70.86 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 72.010000000000005 110.988 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -75.41 -47.26 28.21 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.479 1.112 . . . . 60.530000000000001 109.299 -179.927 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.26 -28.74 67.0 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 72.319999999999993 109.289 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.474 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -59.28 -43.25 92.54 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.554 1.159 . . . . 31.239999999999998 109.276 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.76 -39.35 55.52 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.595 1.184 . . . . 61.450000000000003 110.998 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -80.59 -0.78 39.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 0.769 . . . . 73.400000000000006 109.984 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -60.66 -24.02 65.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.628 1.205 . . . . 70.310000000000002 109.34 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.0 tttp . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.496 1.122 . . . . 70.420000000000002 109.324 179.988 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 24.7 ttpt . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.274 -0.639 . . . . 74.420000000000002 109.274 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER -102.68 176.34 5.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 74.239999999999995 109.303 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.677 ' O ' HD22 ' A' ' 25' ' ' LEU . 13.4 pt-20 -66.2 -32.94 74.68 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.458 1.099 . . . . 75.230000000000004 110.265 -179.929 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -41.74 -49.08 4.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.472 1.107 . . . . 51.340000000000003 110.322 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 4.8 tt0 -51.64 -52.68 45.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.493 1.121 . . . . 63.140000000000001 110.274 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.2 mm? -51.53 -52.22 48.77 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.507 1.13 . . . . 75.439999999999998 109.26 -179.92 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.677 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -63.42 -23.62 67.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 75.299999999999997 109.284 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -67.68 -42.84 81.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 55.229999999999997 110.245 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.612 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -78.2 -27.91 47.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.13 . . . . 61.130000000000003 109.317 -179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -62.73 -20.46 64.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 64.019999999999996 109.281 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.0 OUTLIER -78.29 -0.77 30.09 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.517 1.136 . . . . 64.530000000000001 109.269 -179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.612 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.53 -48.84 4.0 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.538 1.149 . . . . 72.239999999999995 107.992 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.71 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -71.59 -39.1 70.75 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.484 1.115 . . . . 75.450000000000003 109.251 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 4.0 p -45.68 -25.04 0.42 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.444 1.09 . . . . 71.25 110.026 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.419 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.1 mt -72.44 -61.28 1.85 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.441 1.088 . . . . 74.109999999999999 109.306 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.476 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.5 p-90 -112.93 -57.52 2.28 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.464 1.102 . . . . 73.150000000000006 108.044 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.71 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.6 t30 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 70.25 109.301 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.985 0 N-CA-C 110.989 -0.845 . . . . 74.310000000000002 110.989 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -133.97 20.99 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.522 0.778 . . . . 72.409999999999997 109.243 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.25 152.15 11.87 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.508 1.13 . . . . 63.020000000000003 111.059 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -47.09 -78.14 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 0.772 . . . . 73.400000000000006 109.295 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 12.3 m-85 -85.85 -62.17 1.58 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.437 1.085 . . . . 74.310000000000002 110.98 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.53 -52.51 0.07 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.483 1.114 . . . . 63.030000000000001 111.02 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.29 -16.73 61.37 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.545 0.791 . . . . 72.409999999999997 109.27 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -73.7 -12.46 60.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.457 1.098 . . . . 61.340000000000003 109.311 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -121.82 10.31 9.65 Favored Glycine 0 CA--C 1.529 0.925 0 O-C-N 124.501 1.125 . . . . 74.219999999999999 111.055 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 15.5 t80 -58.87 -44.98 91.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.442 0.731 . . . . 70.439999999999998 110.987 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -67.72 -43.79 79.18 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 73.030000000000001 109.354 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.05 -36.23 60.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 60.25 109.323 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.6 -43.43 84.68 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 62.130000000000003 109.29 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.83 -33.12 70.47 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.467 1.104 . . . . 60.340000000000003 110.965 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.56 3.81 23.67 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.558 0.799 . . . . 61.109999999999999 109.994 -179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.38 -18.78 64.04 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.562 1.164 . . . . 73.340000000000003 109.274 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 5.4 mmtt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.45 1.094 . . . . 74.129999999999995 109.297 -179.981 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 14.2 mtpt . . . . . 0 N--CA 1.454 -0.247 0 N-CA-C 109.288 -0.634 . . . . 73.409999999999997 109.288 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -118.77 -84.94 0.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.131 . . . . 74.430000000000007 109.329 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.531 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.0 OUTLIER -78.83 -32.88 46.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 75.409999999999997 110.273 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -47.27 -46.55 24.83 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 1.147 . . . . 74.099999999999994 110.334 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 26' ' ' GLU . 56.7 tt0 -65.75 -39.46 91.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 1.139 . . . . 74.409999999999997 110.253 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -46.09 -49.16 16.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 71.219999999999999 109.253 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.531 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.3 OUTLIER -61.64 -32.99 73.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.523 1.139 . . . . 62.030000000000001 109.305 -179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.439 ' N ' ' O ' ' A' ' 23' ' ' GLU . 1.9 tt0 -63.96 -41.48 97.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 63.039999999999999 110.278 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.66 -28.03 51.12 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.581 1.176 . . . . 73.430000000000007 109.327 179.961 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -62.66 -20.53 64.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.44 1.087 . . . . 73.329999999999998 109.312 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.5 OUTLIER -78.33 -0.66 29.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.127 . . . . 73.230000000000004 109.339 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.8 m95 -41.52 -52.77 3.61 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.946 -1.131 . . . . 73.420000000000002 107.946 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.716 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -65.15 -39.85 93.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 74.430000000000007 109.246 -179.911 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -45.6 -25.17 0.42 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.54 1.15 . . . . 75.420000000000002 109.974 -179.964 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.408 ' N ' ' C ' ' A' ' 31' ' ' ALA . 13.2 mt -72.85 -61.22 1.88 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 71.129999999999995 109.296 -179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.486 ' CZ3' ' O ' ' A' ' 35' ' ' ASN . 62.0 p-90 -112.86 -57.56 2.27 Favored 'General case' 0 C--N 1.325 -0.498 0 N-CA-C 107.999 -1.111 . . . . 74.099999999999994 107.999 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.716 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.2 t30 . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.427 1.08 . . . . 74.120000000000005 109.278 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.037 0 N-CA-C 111.033 -0.827 . . . . 75.239999999999995 111.033 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 7.3 mt -113.42 117.4 55.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 71.519999999999996 109.273 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -143.6 82.29 0.21 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.433 1.083 . . . . 43.210000000000001 110.966 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -61.04 -33.85 73.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 0.746 . . . . 75.120000000000005 109.354 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.2 m-85 -83.02 -3.8 57.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 72.310000000000002 111.022 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -78.23 57.82 4.03 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.484 1.115 . . . . 54.200000000000003 110.993 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.2 mp -62.77 -31.39 72.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.418 0.717 . . . . 72.519999999999996 109.227 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -64.62 -17.37 63.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.488 1.117 . . . . 64.040000000000006 109.291 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -92.18 -14.7 55.63 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.428 1.08 . . . . 61.399999999999999 111.018 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 9.5 t80 -57.5 -34.19 68.82 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 0.764 . . . . 62.130000000000003 111.013 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.9 mm? -74.79 -45.58 42.67 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.536 1.148 . . . . 54.25 109.295 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -49.76 -27.67 5.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.496 1.123 . . . . 62.140000000000001 109.293 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.14 -43.4 98.91 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 50.409999999999997 109.306 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.22 -37.29 10.89 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.551 1.157 . . . . 53.520000000000003 110.97 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 58.7 m -71.5 -33.75 69.52 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 0.766 . . . . 45.200000000000003 109.981 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.3 mmmt -61.95 -17.67 57.74 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.547 1.155 . . . . 51.130000000000003 109.235 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 65.2 mttt . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 75.319999999999993 109.334 -179.966 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.2 ttmt . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.311 -0.625 . . . . 63.439999999999998 109.311 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -60.8 123.43 17.48 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 64.129999999999995 109.239 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.7 ' O ' HD22 ' A' ' 25' ' ' LEU . 11.3 pt-20 -50.46 -39.38 47.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 72.109999999999999 110.265 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' GLU . 0.5 OUTLIER -47.36 -39.42 15.03 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.397 1.06 . . . . 75.340000000000003 110.312 179.954 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.5 tt0 -51.16 -42.34 60.75 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.477 1.111 . . . . 70.310000000000002 110.272 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.455 ' C ' HD13 ' A' ' 25' ' ' LEU . 4.5 mm? -66.62 -42.13 87.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 74.209999999999994 109.318 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.7 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -91.31 19.37 6.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 73.409999999999997 109.274 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 22' ' ' GLN . 80.5 tt0 -69.86 -40.67 75.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.542 1.151 . . . . 70.530000000000001 110.267 -179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.609 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -75.84 -27.68 57.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.455 1.097 . . . . 53.149999999999999 109.284 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.7 t70 -62.75 -20.39 64.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.479 1.112 . . . . 70.319999999999993 109.294 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 32' ' ' SER . 4.8 mptt -78.37 -0.76 30.3 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.565 1.166 . . . . 74.430000000000007 109.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.609 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 6.0 m95 -41.47 -58.82 1.77 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 72.209999999999994 108.037 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.714 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -56.51 -39.41 73.26 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.122 . . . . 55.340000000000003 109.297 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.6 OUTLIER -45.77 -24.96 0.43 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 65.510000000000005 109.937 -179.945 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.533 HD12 ' HA ' ' A' ' 33' ' ' LEU . 4.2 tp -72.53 -61.28 1.86 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.319999999999993 109.344 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.485 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 61.5 p-90 -113.02 -57.46 2.29 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.967 -1.123 . . . . 73.319999999999993 107.967 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.714 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.7 t-20 . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.562 1.164 . . . . 72.319999999999993 109.34 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 110.997 -0.841 . . . . 63.240000000000002 110.997 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 13.8 pt -100.68 -35.69 4.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.534 0.785 . . . . 75.239999999999995 109.347 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -164.37 132.34 2.67 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.42 1.075 . . . . 45.299999999999997 111.009 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.96 -19.83 61.49 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.452 0.737 . . . . 74.420000000000002 109.36 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -82.78 -19.85 36.95 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.495 1.122 . . . . 73.219999999999999 110.962 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.47 62.0 4.63 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.534 1.146 . . . . 43.43 111.06 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.75 -12.59 60.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.559 0.799 . . . . 73.549999999999997 109.296 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.6 mt -49.06 -27.28 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.471 1.107 . . . . 72.430000000000007 109.309 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -172.83 49.74 0.17 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.482 1.114 . . . . 60.340000000000003 110.935 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.8 t80 -62.56 -39.35 93.39 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.488 0.758 . . . . 73.420000000000002 110.947 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 mm? -74.91 -46.43 35.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.523 1.139 . . . . 60.25 109.334 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.79 -28.15 69.67 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.154 . . . . 62.039999999999999 109.387 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.439 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -77.8 -43.45 30.56 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 74.310000000000002 109.269 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -34.51 73.6 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.519 1.137 . . . . 42.100000000000001 111.042 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 p -57.26 -18.45 16.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 0.754 . . . . 73.150000000000006 110.003 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.439 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -57.02 -20.56 24.94 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.482 1.114 . . . . 70.409999999999997 109.287 -179.999 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 1.9 mmpp? . . . . . 0 C--N 1.326 -0.417 0 O-C-N 124.428 1.08 . . . . 75.310000000000002 109.242 179.972 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.309 -0.626 . . . . 63.420000000000002 109.309 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.6 m-80 -78.09 151.52 33.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 72.239999999999995 109.279 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -54.53 -34.82 62.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.521 1.138 . . . . 63.340000000000003 110.309 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -40.91 -48.92 3.21 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.422 1.076 . . . . 74.099999999999994 110.255 -179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.41 ' O ' ' CB ' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -47.93 -47.51 32.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 75.400000000000006 110.271 -179.976 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.64 -51.44 55.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 75.319999999999993 109.26 -179.946 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.41 HD13 ' N ' ' A' ' 25' ' ' LEU . 0.3 OUTLIER -58.88 -24.6 62.43 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 72.430000000000007 109.316 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.41 ' CB ' ' O ' ' A' ' 23' ' ' GLU . 3.1 tt0 -65.91 -41.49 91.38 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.439 1.087 . . . . 74.540000000000006 110.265 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.7 -27.93 50.82 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 1.166 . . . . 54.420000000000002 109.31 179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -62.76 -20.58 65.09 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.423 1.077 . . . . 73.299999999999997 109.299 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 30' ' ' TRP . 7.0 mmtm -78.34 -0.72 30.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 75.109999999999999 109.278 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.35 -55.98 2.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 54.399999999999999 108.007 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.719 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -60.07 -44.85 94.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 74.219999999999999 109.289 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 4.7 t -39.38 -29.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 62.350000000000001 110.017 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.441 ' N ' ' O ' ' A' ' 31' ' ' ALA . 0.3 OUTLIER -67.32 -61.46 1.9 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 74.349999999999994 109.326 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.47 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 63.1 p-90 -113.11 -57.86 2.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 1.153 . . . . 73.319999999999993 107.979 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.719 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.3 t-20 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 74.140000000000001 109.22 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 110.974 -0.851 . . . . 70.230000000000004 110.974 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.0 mp -112.85 69.89 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 72.530000000000001 109.284 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -133.89 148.51 19.45 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.527 1.142 . . . . 74.200000000000003 111.032 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.37 -26.71 68.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 74.239999999999995 109.301 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 2.9 m-85 -81.75 -2.18 49.79 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 73.129999999999995 111.026 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -80.61 -117.36 0.36 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.496 1.122 . . . . 60.43 110.988 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -70.65 -23.29 62.49 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.508 0.769 . . . . 74.230000000000004 109.33 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.482 HD13 ' HA ' ' A' ' 8' ' ' LEU . 0.3 OUTLIER -68.79 -21.54 64.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.418 1.074 . . . . 74.150000000000006 109.299 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -94.61 -12.69 55.47 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.492 1.12 . . . . 54.219999999999999 110.965 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -69.92 -33.72 72.54 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 0.743 . . . . 75.329999999999998 110.949 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -76.25 -46.11 29.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 72.019999999999996 109.381 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.39 -29.65 49.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.47 1.106 . . . . 54.329999999999998 109.304 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -56.08 -43.54 78.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 1.102 . . . . 74.340000000000003 109.278 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.27 -33.25 83.71 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.567 1.167 . . . . 71.109999999999999 111.022 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -68.27 -27.3 66.21 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 0.762 . . . . 71.019999999999996 110.011 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.5 mtmm -68.35 -24.32 64.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.568 1.168 . . . . 74.140000000000001 109.295 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 52.140000000000001 109.334 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 tmmt? . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.294 -0.632 . . . . 72.409999999999997 109.294 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 82.1 m-20 -105.17 153.75 21.12 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.458 1.099 . . . . 74.340000000000003 109.31 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.889 ' O ' HD22 ' A' ' 25' ' ' LEU . 14.2 pt-20 -58.77 -40.76 84.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 70.439999999999998 110.283 -179.908 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 28.7 mm-40 -40.57 -49.93 2.97 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.466 1.104 . . . . 75.209999999999994 110.32 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -63.04 -46.22 88.56 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 71.099999999999994 110.286 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -48.04 -46.42 33.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.44 1.088 . . . . 70.25 109.324 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.889 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.6 OUTLIER -65.19 -29.65 70.48 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 55.530000000000001 109.318 179.978 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.426 ' N ' ' O ' ' A' ' 23' ' ' GLU . 2.1 tt0 -56.2 -39.91 73.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.48 1.113 . . . . 75.310000000000002 110.304 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.601 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -73.72 -27.76 61.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.109 . . . . 72.340000000000003 109.288 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -62.73 -20.83 65.31 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.526 1.141 . . . . 73.25 109.316 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.425 ' CA ' ' HB3' ' A' ' 32' ' ' SER . 5.0 mptp? -78.21 -0.84 30.07 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 74.400000000000006 109.31 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.601 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.7 m95 -41.31 -50.0 3.72 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 74.549999999999997 107.948 -179.919 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.701 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -73.28 -45.75 53.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.082 . . . . 74.519999999999996 109.35 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.425 ' HB3' ' CA ' ' A' ' 29' ' ' LYS . 1.5 t -39.29 -29.35 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 64.430000000000007 110.017 179.939 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.448 ' N ' ' O ' ' A' ' 31' ' ' ALA . 6.5 tp -67.19 -61.49 1.9 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.6 1.188 . . . . 75.239999999999995 109.378 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.493 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 61.4 p-90 -113.11 -57.79 2.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 1.113 . . . . 73.310000000000002 108.032 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.701 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.1 t-20 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 44.030000000000001 109.262 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.032 -0.827 . . . . 62.299999999999997 111.032 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -147.94 139.85 18.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.517 0.774 . . . . 63.210000000000001 109.264 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -172.7 -67.03 0.05 OUTLIER Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.478 1.111 . . . . 73.510000000000005 111.045 -179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.1 -52.01 65.61 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.524 0.779 . . . . 62.549999999999997 109.312 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 33.9 m-85 -88.76 -2.94 58.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 62.100000000000001 110.993 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.76 19.76 51.01 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.482 1.114 . . . . 71.420000000000002 111.003 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 7.6 mt -66.57 -38.88 88.01 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.512 0.772 . . . . 53.25 109.24 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.455 ' HA ' HD13 ' A' ' 8' ' ' LEU . 2.0 mm? -65.74 -17.9 64.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.414 1.071 . . . . 75.030000000000001 109.37 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -89.03 -22.18 39.48 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.515 1.134 . . . . 74.349999999999994 110.983 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.41 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 1.9 t80 -58.75 -44.2 90.47 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.52 0.776 . . . . 74.25 111.026 179.926 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.435 HD13 ' HA ' ' A' ' 11' ' ' LEU . 3.3 mm? -72.64 -44.39 61.95 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 64.439999999999998 109.291 -179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -56.46 -28.43 59.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.112 . . . . 74.25 109.314 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.41 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -59.56 -43.48 93.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 63.009999999999998 109.298 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.34 -32.22 60.27 Favored Glycine 0 CA--C 1.529 0.939 0 O-C-N 124.54 1.15 . . . . 72.540000000000006 111.042 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -81.28 4.41 20.62 Favored 'General case' 0 C--N 1.327 -0.408 0 O-C-N 124.504 0.767 . . . . 74.409999999999997 110.019 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.81 -25.07 25.89 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.466 1.104 . . . . 64.25 109.296 179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.0 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.477 1.111 . . . . 74.439999999999998 109.31 -179.966 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.363 0 N-CA-C 109.305 -0.628 . . . . 52.009999999999998 109.305 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -96.33 147.8 23.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.412 1.07 . . . . 70.420000000000002 109.306 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -52.95 -28.27 22.84 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 74.349999999999994 110.343 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -41.0 -54.49 2.76 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.542 1.151 . . . . 74.319999999999993 110.391 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 47.8 tt0 -51.92 -45.31 64.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.562 1.164 . . . . 64.430000000000007 110.362 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.417 HD13 ' HA ' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -43.44 -48.18 7.16 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.496 1.122 . . . . 73.140000000000001 109.261 179.967 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -62.32 -43.56 98.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 75.409999999999997 109.355 -179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.5 mt-10 -55.2 -39.82 70.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.565 1.165 . . . . 72.040000000000006 110.228 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.608 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -81.87 -28.16 33.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 44.109999999999999 109.314 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -62.74 -20.4 64.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.43 1.081 . . . . 73.109999999999999 109.281 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.415 ' O ' ' C ' ' A' ' 30' ' ' TRP . 9.6 mptt -78.36 -0.76 30.27 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.502 1.126 . . . . 74.420000000000002 109.26 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.608 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.42 -46.98 3.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 73.450000000000003 108.009 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.491 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -72.74 -48.37 39.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.523 1.139 . . . . 75.25 109.261 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 31.1 t -38.73 -29.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 75.230000000000004 109.98 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.462 ' N ' ' O ' ' A' ' 31' ' ' ALA . 52.0 mt -64.95 -61.21 2.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 50.409999999999997 109.291 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.603 ' CE3' ' C ' ' A' ' 35' ' ' ASN . 45.9 p-90 -112.99 -57.69 2.26 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 63.43 108.031 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.603 ' C ' ' CE3' ' A' ' 34' ' ' TRP . 38.7 t-20 . . . . . 0 C--N 1.324 -0.525 0 O-C-N 124.495 1.122 . . . . 73.030000000000001 109.29 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.938 0 N-CA-C 111.036 -0.826 . . . . 54.200000000000003 111.036 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.7 pp -86.89 164.14 2.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.521 0.777 . . . . 44.32 109.297 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -119.81 122.29 5.23 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.515 1.135 . . . . 75.099999999999994 111.006 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -56.13 -78.34 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.506 0.768 . . . . 73.310000000000002 109.242 -179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 46.3 t80 -92.49 -56.33 3.07 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.611 1.194 . . . . 73.140000000000001 110.988 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -168.04 -106.74 0.19 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.531 1.145 . . . . 70.439999999999998 111.04 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -92.87 -28.6 16.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 0.747 . . . . 72.310000000000002 109.344 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.9 -29.37 69.79 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 71.099999999999994 109.336 179.956 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.52 -25.27 43.46 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.503 1.127 . . . . 72.030000000000001 110.961 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.1 t80 -60.49 -39.02 86.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 0.78 . . . . 75.329999999999998 111.016 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.448 ' CD2' ' N ' ' A' ' 11' ' ' LEU . 0.4 OUTLIER -72.74 -46.76 51.88 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.505 1.128 . . . . 70.209999999999994 109.326 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.09 -29.75 58.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 71.030000000000001 109.339 179.93 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.23 -43.4 86.75 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.526 1.141 . . . . 45.140000000000001 109.344 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.53 -34.46 79.05 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.464 1.102 . . . . 71.030000000000001 110.975 -179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.8 t -58.34 -22.56 53.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.533 0.784 . . . . 71.219999999999999 110.016 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.9 mmtt -57.61 -55.43 34.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 51.140000000000001 109.322 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 17.0 mttt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.504 1.127 . . . . 64.450000000000003 109.283 -179.972 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.3 ttmt . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.33 -0.619 . . . . 64.140000000000001 109.33 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 18.8 m-20 -95.08 161.14 14.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.441 1.088 . . . . 45.299999999999997 109.273 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.767 ' O ' HD22 ' A' ' 25' ' ' LEU . 3.5 pt-20 -65.35 -24.24 67.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.088 . . . . 64.409999999999997 110.224 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -39.26 -42.59 1.02 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.418 1.074 . . . . 75.099999999999994 110.296 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -66.8 -50.88 61.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 64.430000000000007 110.267 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -40.56 -60.09 1.2 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.128 . . . . 75.420000000000002 109.304 -179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.767 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.9 OUTLIER -45.0 -45.95 10.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.527 1.142 . . . . 73.430000000000007 109.363 179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 18.1 tt0 -55.12 -40.04 70.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 64.430000000000007 110.243 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.612 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -75.79 -27.52 58.01 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 74.340000000000003 109.28 -179.924 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.7 t0 -62.88 -20.58 65.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.573 1.17 . . . . 72.319999999999993 109.279 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.45 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.4 OUTLIER -78.29 -0.84 30.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.433 1.083 . . . . 64.040000000000006 109.309 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.612 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.29 -53.74 3.16 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.499 1.125 . . . . 74.530000000000001 108.04 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.703 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -66.3 -38.11 86.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 74.319999999999993 109.3 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 29' ' ' LYS . 1.8 t -45.87 -25.0 0.46 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 65.209999999999994 109.94 -179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.518 HD13 ' HA ' ' A' ' 33' ' ' LEU . 0.1 OUTLIER -72.28 -61.29 1.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 53.409999999999997 109.292 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.467 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 63.0 p-90 -112.87 -57.6 2.26 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.501 1.126 . . . . 75.0 108.042 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.703 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 2.8 t30 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 54.039999999999999 109.279 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.93 0 N-CA-C 110.998 -0.841 . . . . 21.43 110.998 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.4 pp -121.05 64.89 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.46 0.741 . . . . 74.120000000000005 109.25 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -166.88 -55.83 0.03 OUTLIER Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.52 1.137 . . . . 63.119999999999997 110.98 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -57.29 -77.0 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.584 0.814 . . . . 53.130000000000003 109.329 -179.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.411 ' CD1' ' O ' ' A' ' 5' ' ' PHE . 44.3 t80 -94.64 -4.4 47.74 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 64.340000000000003 110.932 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.5 30.45 7.31 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.486 1.116 . . . . 75.400000000000006 110.958 -179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.3 tt -75.19 -20.92 59.06 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.518 0.776 . . . . 75.129999999999995 109.282 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -66.6 -18.52 65.41 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 71.430000000000007 109.351 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -102.04 3.41 51.84 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.475 1.109 . . . . 71.010000000000005 110.997 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -73.99 -50.44 19.88 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 0.759 . . . . 73.140000000000001 110.942 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.9 mt -69.71 -42.01 74.61 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 74.030000000000001 109.333 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.72 -29.05 37.61 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.129 . . . . 72.209999999999994 109.313 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.56 -43.31 73.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 70.25 109.289 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.06 -33.4 65.3 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.41 1.069 . . . . 60.25 111.016 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.7 t -59.52 -21.84 60.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 0.77 . . . . 62.219999999999999 110.02 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mmtm -54.18 -51.15 65.27 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.441 1.088 . . . . 65.209999999999994 109.294 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.541 1.151 . . . . 70.129999999999995 109.249 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.32 -0.622 . . . . 61.409999999999997 109.32 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 9.9 m120 -131.0 151.31 51.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 72.329999999999998 109.334 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.719 ' O ' HD22 ' A' ' 25' ' ' LEU . 23.9 pt-20 -52.08 -45.4 64.79 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.569 1.168 . . . . 65.239999999999995 110.327 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . 0.408 ' N ' ' HG3' ' A' ' 21' ' ' GLU . 0.4 OUTLIER -47.88 -39.86 20.0 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.419 1.074 . . . . 65.030000000000001 110.301 -179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -59.57 -41.41 90.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 73.219999999999999 110.229 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -59.83 -57.24 13.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.109999999999999 109.279 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.719 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.9 OUTLIER -58.2 -26.7 63.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 70.430000000000007 109.329 -179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -59.92 -44.67 94.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 74.140000000000001 110.338 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.611 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.94 -28.03 39.74 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.393 1.058 . . . . 72.299999999999997 109.282 179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 20.5 t0 -62.78 -20.45 65.01 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.543 1.152 . . . . 70.329999999999998 109.297 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 30' ' ' TRP . 23.6 mmtt -78.32 -0.71 29.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 64.439999999999998 109.333 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.611 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.43 -57.05 2.31 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 107.934 -1.135 . . . . 73.129999999999995 107.934 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.524 ' O ' ' N ' ' A' ' 35' ' ' ASN . . . -57.32 -55.93 28.38 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 1.15 . . . . 64.25 109.327 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.425 ' C ' ' O ' ' A' ' 31' ' ' ALA . 0.2 OUTLIER -37.55 -30.76 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 44.350000000000001 109.991 180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.476 ' N ' ' O ' ' A' ' 31' ' ' ALA . 8.5 tp -61.37 -60.94 2.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 73.049999999999997 109.357 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.504 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 65.8 p-90 -90.53 -59.29 2.22 Favored 'General case' 0 C--N 1.326 -0.445 0 N-CA-C 108.004 -1.11 . . . . 71.140000000000001 108.004 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.524 ' N ' ' O ' ' A' ' 31' ' ' ALA . 10.1 t-20 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.552 1.157 . . . . 74.439999999999998 109.277 179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.997 0 N-CA-C 111.034 -0.826 . . . . 71.109999999999999 111.034 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.58 HG22 ' H ' ' A' ' 3' ' ' GLY . 0.2 OUTLIER -114.16 -153.8 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.543 0.79 . . . . 65.340000000000003 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.58 ' H ' HG22 ' A' ' 2' ' ' ILE . . . -86.19 80.49 1.77 Allowed Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.457 1.098 . . . . 24.149999999999999 110.939 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -48.92 -78.06 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.434 0.726 . . . . 61.329999999999998 109.309 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.0 m-85 -89.99 -62.85 1.38 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 73.420000000000002 111.034 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -167.39 91.42 0.1 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.465 1.103 . . . . 62.109999999999999 110.96 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.04 -8.35 55.83 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.492 0.76 . . . . 75.019999999999996 109.303 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -48.49 -40.21 25.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.391 1.057 . . . . 73.349999999999994 109.261 -179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -163.84 34.32 0.29 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.468 1.105 . . . . 75.010000000000005 110.95 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.535 ' C ' ' CD2' ' A' ' 10' ' ' PHE . 0.1 OUTLIER -56.4 -45.16 80.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.606 0.827 . . . . 73.109999999999999 111.01 179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.494 HD11 ' CE1' ' A' ' 10' ' ' PHE . 1.6 mm? -77.42 -45.73 24.89 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 61.539999999999999 109.28 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.37 -35.67 51.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 42.25 109.286 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.56 -43.12 97.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 74.219999999999999 109.344 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -68.52 -32.91 75.69 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.54 1.15 . . . . 64.340000000000003 110.959 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 m -63.29 -13.83 42.93 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.508 0.769 . . . . 41.020000000000003 109.994 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.5 mmtt -58.32 -43.95 88.4 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.548 1.155 . . . . 74.310000000000002 109.297 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 51.229999999999997 109.299 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.4 ttpp . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.277 -0.638 . . . . 72.349999999999994 109.277 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 5.9 t-20 -73.21 -173.01 1.21 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 64.439999999999998 109.314 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.447 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.7 OUTLIER -62.75 -33.71 75.7 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 75.5 110.342 179.966 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.69 -69.43 0.12 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 74.430000000000007 110.285 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.412 ' O ' ' N ' ' A' ' 26' ' ' GLU . 7.4 tp10 -42.24 -47.2 4.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 63.450000000000003 110.344 179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -41.06 -64.96 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.439 1.087 . . . . 74.109999999999999 109.26 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.447 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.5 OUTLIER -49.95 -37.92 34.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.478 1.111 . . . . 61.039999999999999 109.295 179.972 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.412 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.8 OUTLIER -55.62 -43.99 76.64 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.521 1.138 . . . . 64.120000000000005 110.283 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.598 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -79.08 -28.03 43.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.106 . . . . 75.140000000000001 109.31 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 11.7 t70 -62.72 -20.46 64.93 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.46 1.1 . . . . 74.099999999999994 109.272 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.451 ' O ' ' N ' ' A' ' 32' ' ' SER . 6.2 mmmt -78.32 -0.8 30.3 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.436 1.085 . . . . 73.239999999999995 109.279 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.598 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.4 -52.42 3.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 73.0 108.033 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -65.62 -39.77 91.85 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.525 1.141 . . . . 70.319999999999993 109.29 -179.909 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.451 ' N ' ' O ' ' A' ' 29' ' ' LYS . 0.0 OUTLIER -45.66 -25.11 0.43 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 71.549999999999997 109.934 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.506 ' HA ' HD13 ' A' ' 33' ' ' LEU . 0.1 OUTLIER -72.96 -61.16 1.91 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.517 1.136 . . . . 64.409999999999997 109.281 -179.976 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.483 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.2 p-90 -112.88 -57.49 2.28 Favored 'General case' 0 C--N 1.324 -0.514 0 N-CA-C 108.02 -1.104 . . . . 64.25 108.02 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.725 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 74.239999999999995 109.306 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.029 0 N-CA-C 110.965 -0.854 . . . . 62.450000000000003 110.965 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.496 ' O ' HD12 ' A' ' 2' ' ' ILE . 2.3 pp -136.64 162.49 34.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.497 0.763 . . . . 63.109999999999999 109.273 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -131.9 52.82 0.82 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.476 1.11 . . . . 63.130000000000003 110.981 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -54.47 -35.98 63.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 0.748 . . . . 73.510000000000005 109.285 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.8 m-85 -62.16 -53.14 59.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 71.409999999999997 110.942 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.99 -22.88 63.05 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.488 1.117 . . . . 30.34 110.941 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 4.6 tp -77.71 -15.13 59.36 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.542 0.789 . . . . 71.120000000000005 109.348 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -69.21 -17.01 63.74 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 73.209999999999994 109.36 179.925 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -98.86 -5.86 56.35 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.487 1.117 . . . . 60.039999999999999 110.965 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -77.53 -47.21 20.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 0.742 . . . . 73.430000000000007 110.994 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.6 mm? -74.27 -41.13 61.74 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.092 . . . . 62.530000000000001 109.283 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -52.26 -29.98 25.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.443 1.09 . . . . 53.409999999999997 109.313 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -58.73 -43.44 90.21 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.551 1.157 . . . . 64.25 109.329 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -57.85 -32.55 66.26 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.485 1.116 . . . . 64.439999999999998 110.995 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.5 m -69.12 -20.26 64.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 0.742 . . . . 65.129999999999995 109.999 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 15.4 mmmt -65.99 -19.46 65.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.452 1.095 . . . . 65.409999999999997 109.327 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 3.6 tttp . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.455 1.097 . . . . 64.230000000000004 109.317 179.987 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.284 -0.636 . . . . 73.409999999999997 109.284 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 93.8 m-20 -87.51 155.39 20.01 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.544 1.152 . . . . 64.349999999999994 109.282 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.865 ' O ' HD22 ' A' ' 25' ' ' LEU . 1.2 pt-20 -56.97 -19.19 16.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.109 . . . . 72.209999999999994 110.22 179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 15.8 tt0 -41.99 -43.91 3.32 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.558 1.161 . . . . 74.409999999999997 110.273 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 26' ' ' GLU . 2.5 tm-20 -69.73 -39.76 76.62 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.446 1.091 . . . . 54.240000000000002 110.291 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.495 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.3 OUTLIER -51.07 -24.82 4.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 72.340000000000003 109.31 -179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.865 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -93.67 30.02 1.88 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 74.129999999999995 109.321 179.936 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.437 ' N ' ' O ' ' A' ' 23' ' ' GLU . 0.0 OUTLIER -53.87 -81.73 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.45 1.094 . . . . 70.319999999999993 110.358 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.605 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -67.83 -24.81 65.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.418 1.074 . . . . 72.219999999999999 109.304 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.59 -21.35 65.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.529 1.143 . . . . 72.510000000000005 109.308 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.495 ' CD ' ' OG ' ' A' ' 32' ' ' SER . 0.8 OUTLIER -77.01 -0.84 25.99 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 72.340000000000003 109.309 179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.6 m95 -40.37 -55.3 2.26 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.027 -1.101 . . . . 61.130000000000003 108.027 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.694 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -55.92 -45.26 78.76 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 62.329999999999998 109.297 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.495 ' OG ' ' CD ' ' A' ' 29' ' ' LYS . 1.7 m -39.3 -29.36 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 63.32 110.037 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.442 ' N ' ' C ' ' A' ' 31' ' ' ALA . 5.7 tp -67.11 -61.49 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 65.5 109.252 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.481 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.7 p-90 -113.05 -57.88 2.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.48 1.112 . . . . 71.129999999999995 107.999 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.694 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.7 t-20 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.13 . . . . 65.519999999999996 109.267 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.012 0 N-CA-C 111.05 -0.82 . . . . 50.43 111.05 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 22.9 mt -113.55 -73.3 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.559 0.799 . . . . 72.120000000000005 109.309 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.54 126.26 3.11 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.51 1.131 . . . . 44.399999999999999 111.032 179.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -60.1 -66.6 0.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 0.787 . . . . 71.120000000000005 109.319 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.51 ' CD2' ' C ' ' A' ' 5' ' ' PHE . 0.0 OUTLIER -75.92 0.71 17.38 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 72.340000000000003 110.972 -179.993 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.4 ' N ' ' CD2' ' A' ' 5' ' ' PHE . . . -82.9 -16.02 71.22 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.445 1.091 . . . . 32.539999999999999 111.004 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -96.11 -31.3 13.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 0.778 . . . . 64.510000000000005 109.334 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.91 -8.22 54.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 63.219999999999999 109.33 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -142.91 32.11 1.94 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.471 1.107 . . . . 63.43 110.986 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 51.2 t80 -66.2 -41.58 89.99 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 0.74 . . . . 74.340000000000003 110.995 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.458 ' H ' HD22 ' A' ' 11' ' ' LEU . 1.4 mm? -77.0 -43.83 33.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.12 . . . . 73.439999999999998 109.265 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -55.94 -29.38 60.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.518 1.136 . . . . 71.120000000000005 109.296 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.489 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -56.5 -43.23 79.53 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 73.430000000000007 109.278 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.62 -32.17 80.71 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.498 1.124 . . . . 55.119999999999997 111.017 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 30.3 t -80.34 3.15 22.04 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.57 0.806 . . . . 75.120000000000005 109.974 -179.928 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.489 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.9 OUTLIER -59.21 -46.56 88.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.473 1.108 . . . . 65.329999999999998 109.343 179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 40.2 mttp . . . . . 0 C--N 1.326 -0.413 0 O-C-N 124.424 1.077 . . . . 75.519999999999996 109.293 179.98 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.9 mtmt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.385 -0.598 . . . . 70.5 109.385 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 8.8 m-20 -73.78 163.03 28.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.429 1.08 . . . . 74.010000000000005 109.302 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.613 ' O ' HD22 ' A' ' 25' ' ' LEU . 0.0 OUTLIER -65.91 -23.83 66.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 62.130000000000003 110.332 -179.961 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -43.55 -42.62 5.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.492 1.12 . . . . 72.349999999999994 110.312 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -63.4 -41.49 98.74 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.483 1.114 . . . . 75.310000000000002 110.325 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.409 ' HA ' HD13 ' A' ' 24' ' ' LEU . 2.7 mm? -56.35 -37.97 70.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 64.030000000000001 109.31 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.613 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.3 OUTLIER -75.91 -27.09 57.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.568 1.167 . . . . 74.150000000000006 109.287 179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -61.83 -39.57 92.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 72.439999999999998 110.335 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.61 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -77.8 -27.79 50.24 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 63.32 109.297 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 34.4 t0 -62.76 -20.53 65.05 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 53.229999999999997 109.313 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 32' ' ' SER . 0.0 OUTLIER -78.29 -0.82 30.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 73.099999999999994 109.339 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.61 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.9 m95 -41.4 -58.3 1.91 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.547 1.154 . . . . 73.340000000000003 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.725 ' HB1' ' HB2' ' A' ' 35' ' ' ASN . . . -59.49 -38.13 80.07 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.487 1.117 . . . . 53.229999999999997 109.278 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.444 ' N ' ' O ' ' A' ' 29' ' ' LYS . 1.1 p -45.8 -25.03 0.45 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.567 1.167 . . . . 73.340000000000003 109.97 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . . . . . . . . . 7.1 tp -72.3 -61.21 1.88 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 65.209999999999994 109.346 -179.96 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.471 ' CD2' ' N ' ' A' ' 35' ' ' ASN . 62.8 p-90 -112.96 -57.54 2.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.122 . . . . 74.219999999999999 108.042 179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.725 ' HB2' ' HB1' ' A' ' 31' ' ' ALA . 1.9 t-20 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 52.25 109.233 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.002 0 N-CA-C 110.973 -0.851 . . . . 33.549999999999997 110.973 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.4 pt -50.73 177.12 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.541 0.789 . . . . 61.109999999999999 109.372 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -140.4 124.63 2.68 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.477 1.111 . . . . 62.32 110.99 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -62.13 -24.3 67.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 64.319999999999993 109.316 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.412 ' N ' ' CD1' ' A' ' 5' ' ' PHE . 5.0 m-30 -81.6 -5.18 57.79 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.463 1.102 . . . . 74.209999999999994 111.011 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -97.67 -40.24 3.68 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.512 1.132 . . . . 25.41 110.987 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -75.75 -3.43 34.79 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.513 0.772 . . . . 70.319999999999993 109.305 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.2 tp -45.7 -32.1 2.29 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.504 1.127 . . . . 64.109999999999999 109.317 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -176.92 42.36 0.1 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.55 1.156 . . . . 70.019999999999996 111.004 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.424 ' HB3' HD22 ' A' ' 11' ' ' LEU . 13.5 t80 -53.45 -49.49 67.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.447 0.734 . . . . 74.0 110.96 -179.925 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.519 HD22 ' N ' ' A' ' 11' ' ' LEU . 2.6 mm? -71.2 -41.2 70.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.109999999999999 109.314 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 16' ' ' LYS . . . -49.58 -27.66 4.76 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 1.15 . . . . 73.209999999999994 109.318 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.437 ' O ' ' CG ' ' A' ' 16' ' ' LYS . . . -55.11 -43.45 74.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 64.239999999999995 109.299 179.949 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -73.32 -40.94 47.55 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.458 1.099 . . . . 72.5 110.929 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.1 t -81.22 4.22 21.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 0.754 . . . . 60.43 110.014 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.437 ' CG ' ' O ' ' A' ' 13' ' ' ALA . 0.0 OUTLIER -55.18 -20.95 11.83 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.403 1.064 . . . . 73.519999999999996 109.367 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.4 ttmt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 64.510000000000005 109.31 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.2 tpmt? . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.326 -0.62 . . . . 74.099999999999994 109.326 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 14.9 m-80 -124.48 -79.94 0.62 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.519 1.137 . . . . 63.210000000000001 109.335 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.924 ' O ' HD22 ' A' ' 25' ' ' LEU . 10.9 pt-20 -78.03 -36.06 49.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.577 1.173 . . . . 61.109999999999999 110.317 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 7.1 mp0 -39.44 -56.38 1.61 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.11 . . . . 33.310000000000002 110.309 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.431 ' O ' ' CB ' ' A' ' 26' ' ' GLU . 6.3 tt0 -55.06 -39.96 69.8 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.477 1.111 . . . . 73.030000000000001 110.303 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.52 ' C ' HD13 ' A' ' 25' ' ' LEU . 0.2 OUTLIER -58.74 -36.65 74.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.533 1.146 . . . . 53.009999999999998 109.303 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.924 HD22 ' O ' ' A' ' 21' ' ' GLU . 0.2 OUTLIER -94.11 21.04 7.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 73.230000000000004 109.3 -179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.431 ' CB ' ' O ' ' A' ' 23' ' ' GLU . 17.5 tt0 -72.92 -40.89 65.11 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.509 1.131 . . . . 71.519999999999996 110.264 -179.937 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.576 ' O ' ' CD1' ' A' ' 30' ' ' TRP . 0.1 OUTLIER -82.05 -27.06 33.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 75.230000000000004 109.282 179.991 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -62.11 -19.8 63.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.088 . . . . 75.510000000000005 109.309 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 32' ' ' SER . 0.4 OUTLIER -78.46 1.13 23.24 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.409999999999997 109.289 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.576 ' CD1' ' O ' ' A' ' 27' ' ' LEU . 5.5 m95 -45.24 -52.17 9.87 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.605 1.191 . . . . 74.409999999999997 107.991 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.477 ' O ' ' N ' ' A' ' 34' ' ' TRP . . . -66.81 -29.28 69.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 74.120000000000005 109.269 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' LYS . 1.7 t -43.9 -29.05 0.51 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.519 1.137 . . . . 52.329999999999998 109.966 -179.912 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.464 HD23 ' HA ' ' A' ' 33' ' ' LEU . 7.4 mt -92.91 -33.99 13.97 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 72.310000000000002 109.374 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . 0.611 ' C ' ' CD1' ' A' ' 34' ' ' TRP . 0.0 OUTLIER -41.02 -32.02 0.21 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.497 1.123 . . . . 73.549999999999997 108.006 -179.939 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.431 ' N ' ' C ' ' A' ' 33' ' ' LEU . 64.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.135 . . . . 71.239999999999995 109.274 179.978 . . . . . . . . 1 1 . 1 stop_ save_